USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 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 1 PHE N :NH3+ 141:sc= -1.3 (180deg=-1.68!) USER MOD Single : A 2 ASN : amide:sc= -5.39! C(o=-5.4!,f=-4.2!) USER MOD Single : A 10 LYS NZ :NH3+ -132:sc= -1.07! (180deg=-2.32!) USER MOD Single : A 12 SER OG : rot -150:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -6.68! C(o=-6.7!,f=-13!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.221 X(o=-0.22,f=0) USER MOD Single : A 18 GLN : amide:sc= -1.95 K(o=-1.9,f=-8.6!) USER MOD Single : A 19 HIS : no HD1:sc= -3.67! C(o=-3.7!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 15.825 -5.671 -5.690 1.00 0.00 N ATOM 2 CA PHE A 1 16.542 -6.187 -4.537 1.00 0.00 C ATOM 3 C PHE A 1 16.674 -5.119 -3.449 1.00 0.00 C ATOM 4 O PHE A 1 16.507 -5.408 -2.265 1.00 0.00 O ATOM 5 CB PHE A 1 17.940 -6.582 -5.019 1.00 0.00 C ATOM 6 CG PHE A 1 18.636 -7.614 -4.130 1.00 0.00 C ATOM 7 CD1 PHE A 1 18.157 -8.885 -4.060 1.00 0.00 C ATOM 8 CD2 PHE A 1 19.735 -7.261 -3.411 1.00 0.00 C ATOM 9 CE1 PHE A 1 18.804 -9.843 -3.235 1.00 0.00 C ATOM 10 CE2 PHE A 1 20.382 -8.220 -2.586 1.00 0.00 C ATOM 11 CZ PHE A 1 19.903 -9.490 -2.516 1.00 0.00 C ATOM 0 H1 PHE A 1 16.261 -6.035 -6.561 1.00 0.00 H new ATOM 0 H2 PHE A 1 14.832 -5.976 -5.646 1.00 0.00 H new ATOM 0 H3 PHE A 1 15.868 -4.632 -5.689 1.00 0.00 H new ATOM 0 HA PHE A 1 16.003 -7.034 -4.113 1.00 0.00 H new ATOM 0 HB2 PHE A 1 17.865 -6.981 -6.031 1.00 0.00 H new ATOM 0 HB3 PHE A 1 18.560 -5.687 -5.074 1.00 0.00 H new ATOM 0 HD1 PHE A 1 17.285 -9.166 -4.632 1.00 0.00 H new ATOM 0 HD2 PHE A 1 20.116 -6.252 -3.467 1.00 0.00 H new ATOM 0 HE1 PHE A 1 18.423 -10.852 -3.179 1.00 0.00 H new ATOM 0 HE2 PHE A 1 21.254 -7.940 -2.014 1.00 0.00 H new ATOM 0 HZ PHE A 1 20.395 -10.219 -1.889 1.00 0.00 H new ATOM 21 N ASN A 2 16.973 -3.906 -3.890 1.00 0.00 N ATOM 22 CA ASN A 2 17.130 -2.793 -2.968 1.00 0.00 C ATOM 23 C ASN A 2 15.759 -2.398 -2.414 1.00 0.00 C ATOM 24 O ASN A 2 14.760 -3.058 -2.694 1.00 0.00 O ATOM 25 CB ASN A 2 17.722 -1.572 -3.675 1.00 0.00 C ATOM 26 CG ASN A 2 17.143 -1.418 -5.082 1.00 0.00 C ATOM 27 OD1 ASN A 2 16.171 -0.715 -5.308 1.00 0.00 O ATOM 28 ND2 ASN A 2 17.791 -2.112 -6.013 1.00 0.00 N ATOM 0 H ASN A 2 17.111 -3.669 -4.873 1.00 0.00 H new ATOM 0 HA ASN A 2 17.801 -3.109 -2.169 1.00 0.00 H new ATOM 0 HB2 ASN A 2 17.515 -0.674 -3.093 1.00 0.00 H new ATOM 0 HB3 ASN A 2 18.806 -1.671 -3.733 1.00 0.00 H new ATOM 0 HD21 ASN A 2 17.481 -2.075 -6.984 1.00 0.00 H new ATOM 0 HD22 ASN A 2 18.598 -2.681 -5.756 1.00 0.00 H new ATOM 35 N ALA A 3 15.756 -1.325 -1.638 1.00 0.00 N ATOM 36 CA ALA A 3 14.524 -0.835 -1.042 1.00 0.00 C ATOM 37 C ALA A 3 13.473 -0.646 -2.137 1.00 0.00 C ATOM 38 O ALA A 3 13.698 -1.016 -3.289 1.00 0.00 O ATOM 39 CB ALA A 3 14.808 0.458 -0.276 1.00 0.00 C ATOM 0 H ALA A 3 16.587 -0.780 -1.408 1.00 0.00 H new ATOM 0 HA ALA A 3 14.129 -1.557 -0.328 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.885 0.826 0.171 1.00 0.00 H new ATOM 0 HB2 ALA A 3 15.539 0.263 0.509 1.00 0.00 H new ATOM 0 HB3 ALA A 3 15.203 1.208 -0.961 1.00 0.00 H new ATOM 45 N PRO A 4 12.318 -0.056 -1.730 1.00 0.00 N ATOM 46 CA PRO A 4 11.231 0.186 -2.663 1.00 0.00 C ATOM 47 C PRO A 4 11.551 1.368 -3.582 1.00 0.00 C ATOM 48 O PRO A 4 10.721 1.766 -4.397 1.00 0.00 O ATOM 49 CB PRO A 4 10.010 0.425 -1.791 1.00 0.00 C ATOM 50 CG PRO A 4 10.544 0.769 -0.409 1.00 0.00 C ATOM 51 CD PRO A 4 12.017 0.394 -0.374 1.00 0.00 C ATOM 0 HA PRO A 4 11.062 -0.652 -3.340 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.400 1.237 -2.187 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.376 -0.461 -1.755 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.415 1.832 -0.203 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.993 0.227 0.359 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.636 1.246 -0.093 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.208 -0.393 0.356 1.00 0.00 H new ATOM 59 N PHE A 5 12.756 1.893 -3.419 1.00 0.00 N ATOM 60 CA PHE A 5 13.196 3.021 -4.223 1.00 0.00 C ATOM 61 C PHE A 5 12.458 3.059 -5.562 1.00 0.00 C ATOM 62 O PHE A 5 11.436 3.730 -5.694 1.00 0.00 O ATOM 63 CB PHE A 5 14.690 2.829 -4.483 1.00 0.00 C ATOM 64 CG PHE A 5 15.525 2.644 -3.213 1.00 0.00 C ATOM 65 CD1 PHE A 5 15.210 3.338 -2.086 1.00 0.00 C ATOM 66 CD2 PHE A 5 16.580 1.786 -3.211 1.00 0.00 C ATOM 67 CE1 PHE A 5 15.983 3.166 -0.908 1.00 0.00 C ATOM 68 CE2 PHE A 5 17.352 1.614 -2.032 1.00 0.00 C ATOM 69 CZ PHE A 5 17.038 2.308 -0.906 1.00 0.00 C ATOM 0 H PHE A 5 13.442 1.558 -2.742 1.00 0.00 H new ATOM 0 HA PHE A 5 12.991 3.955 -3.699 1.00 0.00 H new ATOM 0 HB2 PHE A 5 14.828 1.959 -5.126 1.00 0.00 H new ATOM 0 HB3 PHE A 5 15.067 3.693 -5.031 1.00 0.00 H new ATOM 0 HD1 PHE A 5 14.372 4.019 -2.088 1.00 0.00 H new ATOM 0 HD2 PHE A 5 16.830 1.236 -4.106 1.00 0.00 H new ATOM 0 HE1 PHE A 5 15.733 3.717 -0.013 1.00 0.00 H new ATOM 0 HE2 PHE A 5 18.189 0.932 -2.030 1.00 0.00 H new ATOM 0 HZ PHE A 5 17.626 2.178 -0.010 1.00 0.00 H new ATOM 79 N ASP A 6 13.005 2.329 -6.524 1.00 0.00 N ATOM 80 CA ASP A 6 12.412 2.271 -7.849 1.00 0.00 C ATOM 81 C ASP A 6 12.534 0.847 -8.395 1.00 0.00 C ATOM 82 O ASP A 6 12.331 0.615 -9.586 1.00 0.00 O ATOM 83 CB ASP A 6 13.133 3.211 -8.817 1.00 0.00 C ATOM 84 CG ASP A 6 12.533 4.615 -8.923 1.00 0.00 C ATOM 85 OD1 ASP A 6 11.400 4.859 -8.482 1.00 0.00 O ATOM 86 OD2 ASP A 6 13.289 5.490 -9.493 1.00 0.00 O ATOM 0 H ASP A 6 13.853 1.773 -6.412 1.00 0.00 H new ATOM 0 HA ASP A 6 11.368 2.572 -7.765 1.00 0.00 H new ATOM 0 HB2 ASP A 6 14.174 3.300 -8.506 1.00 0.00 H new ATOM 0 HB3 ASP A 6 13.134 2.757 -9.808 1.00 0.00 H new ATOM 92 N VAL A 7 12.863 -0.071 -7.498 1.00 0.00 N ATOM 93 CA VAL A 7 13.014 -1.466 -7.876 1.00 0.00 C ATOM 94 C VAL A 7 11.634 -2.122 -7.950 1.00 0.00 C ATOM 95 O VAL A 7 11.522 -3.307 -8.259 1.00 0.00 O ATOM 96 CB VAL A 7 13.960 -2.172 -6.901 1.00 0.00 C ATOM 97 CG1 VAL A 7 13.288 -3.396 -6.275 1.00 0.00 C ATOM 98 CG2 VAL A 7 15.269 -2.558 -7.592 1.00 0.00 C ATOM 0 H VAL A 7 13.029 0.124 -6.511 1.00 0.00 H new ATOM 0 HA VAL A 7 13.466 -1.548 -8.864 1.00 0.00 H new ATOM 0 HB VAL A 7 14.198 -1.474 -6.098 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.981 -3.879 -5.587 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.396 -3.083 -5.732 1.00 0.00 H new ATOM 0 HG13 VAL A 7 13.007 -4.098 -7.060 1.00 0.00 H new ATOM 0 HG21 VAL A 7 15.924 -3.058 -6.878 1.00 0.00 H new ATOM 0 HG22 VAL A 7 15.057 -3.231 -8.423 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.760 -1.661 -7.968 1.00 0.00 H new ATOM 108 N GLY A 8 10.618 -1.322 -7.663 1.00 0.00 N ATOM 109 CA GLY A 8 9.250 -1.809 -7.693 1.00 0.00 C ATOM 110 C GLY A 8 8.500 -1.263 -8.910 1.00 0.00 C ATOM 111 O GLY A 8 7.356 -0.830 -8.795 1.00 0.00 O ATOM 0 H GLY A 8 10.715 -0.339 -7.408 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.249 -2.899 -7.719 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.734 -1.512 -6.780 1.00 0.00 H new ATOM 115 N ILE A 9 9.177 -1.303 -10.048 1.00 0.00 N ATOM 116 CA ILE A 9 8.589 -0.818 -11.286 1.00 0.00 C ATOM 117 C ILE A 9 8.568 -1.952 -12.314 1.00 0.00 C ATOM 118 O ILE A 9 7.501 -2.442 -12.680 1.00 0.00 O ATOM 119 CB ILE A 9 9.318 0.437 -11.770 1.00 0.00 C ATOM 120 CG1 ILE A 9 8.486 1.692 -11.500 1.00 0.00 C ATOM 121 CG2 ILE A 9 9.707 0.311 -13.244 1.00 0.00 C ATOM 122 CD1 ILE A 9 9.189 2.941 -12.037 1.00 0.00 C ATOM 0 H ILE A 9 10.127 -1.664 -10.139 1.00 0.00 H new ATOM 0 HA ILE A 9 7.555 -0.515 -11.123 1.00 0.00 H new ATOM 0 HB ILE A 9 10.243 0.536 -11.202 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.507 1.591 -11.968 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.317 1.797 -10.428 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.224 1.216 -13.563 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.366 -0.548 -13.374 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.809 0.174 -13.847 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.577 3.819 -11.832 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.157 3.052 -11.549 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.334 2.843 -13.113 1.00 0.00 H new ATOM 134 N LYS A 10 9.759 -2.334 -12.750 1.00 0.00 N ATOM 135 CA LYS A 10 9.890 -3.400 -13.729 1.00 0.00 C ATOM 136 C LYS A 10 8.715 -3.336 -14.707 1.00 0.00 C ATOM 137 O LYS A 10 8.765 -2.605 -15.695 1.00 0.00 O ATOM 138 CB LYS A 10 10.036 -4.753 -13.031 1.00 0.00 C ATOM 139 CG LYS A 10 11.243 -4.758 -12.091 1.00 0.00 C ATOM 140 CD LYS A 10 10.845 -5.221 -10.688 1.00 0.00 C ATOM 141 CE LYS A 10 9.604 -4.473 -10.196 1.00 0.00 C ATOM 142 NZ LYS A 10 8.404 -5.332 -10.306 1.00 0.00 N ATOM 0 H LYS A 10 10.642 -1.925 -12.444 1.00 0.00 H new ATOM 0 HA LYS A 10 10.800 -3.270 -14.315 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.130 -4.975 -12.467 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.148 -5.540 -13.776 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.016 -5.416 -12.489 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.672 -3.757 -12.039 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.648 -6.293 -10.697 1.00 0.00 H new ATOM 0 HD3 LYS A 10 11.672 -5.054 -9.998 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.745 -4.165 -9.160 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.463 -3.565 -10.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.636 -4.799 -10.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.630 -6.172 -10.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.102 -5.629 -9.356 1.00 0.00 H new ATOM 155 N LEU A 11 7.687 -4.112 -14.399 1.00 0.00 N ATOM 156 CA LEU A 11 6.502 -4.152 -15.239 1.00 0.00 C ATOM 157 C LEU A 11 5.544 -3.037 -14.816 1.00 0.00 C ATOM 158 O LEU A 11 4.352 -3.275 -14.625 1.00 0.00 O ATOM 159 CB LEU A 11 5.873 -5.546 -15.210 1.00 0.00 C ATOM 160 CG LEU A 11 6.065 -6.344 -13.918 1.00 0.00 C ATOM 161 CD1 LEU A 11 7.464 -6.960 -13.859 1.00 0.00 C ATOM 162 CD2 LEU A 11 5.767 -5.479 -12.691 1.00 0.00 C ATOM 0 H LEU A 11 7.650 -4.718 -13.579 1.00 0.00 H new ATOM 0 HA LEU A 11 6.767 -3.967 -16.280 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.804 -5.444 -15.395 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.285 -6.126 -16.036 1.00 0.00 H new ATOM 0 HG LEU A 11 5.350 -7.167 -13.913 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.575 -7.522 -12.932 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.603 -7.630 -14.708 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.212 -6.168 -13.896 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.911 -6.069 -11.786 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.442 -4.623 -12.677 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.736 -5.128 -12.735 1.00 0.00 H new ATOM 174 N SER A 12 6.101 -1.842 -14.681 1.00 0.00 N ATOM 175 CA SER A 12 5.311 -0.689 -14.284 1.00 0.00 C ATOM 176 C SER A 12 4.586 -0.108 -15.500 1.00 0.00 C ATOM 177 O SER A 12 3.371 0.086 -15.469 1.00 0.00 O ATOM 178 CB SER A 12 6.188 0.380 -13.628 1.00 0.00 C ATOM 179 OG SER A 12 5.547 1.652 -13.600 1.00 0.00 O ATOM 0 H SER A 12 7.090 -1.648 -14.840 1.00 0.00 H new ATOM 0 HA SER A 12 4.573 -1.015 -13.551 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.432 0.074 -12.611 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.130 0.460 -14.171 1.00 0.00 H new ATOM 0 HG SER A 12 6.223 2.360 -13.640 1.00 0.00 H new ATOM 185 N GLY A 13 5.361 0.155 -16.541 1.00 0.00 N ATOM 186 CA GLY A 13 4.808 0.709 -17.766 1.00 0.00 C ATOM 187 C GLY A 13 3.836 -0.273 -18.422 1.00 0.00 C ATOM 188 O GLY A 13 3.011 0.122 -19.245 1.00 0.00 O ATOM 0 H GLY A 13 6.368 -0.005 -16.562 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.293 1.644 -17.546 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.615 0.945 -18.459 1.00 0.00 H new ATOM 192 N ALA A 14 3.964 -1.532 -18.033 1.00 0.00 N ATOM 193 CA ALA A 14 3.106 -2.574 -18.573 1.00 0.00 C ATOM 194 C ALA A 14 1.832 -2.667 -17.732 1.00 0.00 C ATOM 195 O ALA A 14 0.741 -2.852 -18.269 1.00 0.00 O ATOM 196 CB ALA A 14 3.874 -3.896 -18.616 1.00 0.00 C ATOM 0 H ALA A 14 4.649 -1.855 -17.350 1.00 0.00 H new ATOM 0 HA ALA A 14 2.809 -2.336 -19.594 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.231 -4.677 -19.021 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.754 -3.785 -19.250 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.186 -4.169 -17.608 1.00 0.00 H new ATOM 202 N GLN A 15 2.012 -2.535 -16.426 1.00 0.00 N ATOM 203 CA GLN A 15 0.890 -2.601 -15.505 1.00 0.00 C ATOM 204 C GLN A 15 -0.009 -1.374 -15.674 1.00 0.00 C ATOM 205 O GLN A 15 -0.246 -0.638 -14.718 1.00 0.00 O ATOM 206 CB GLN A 15 1.374 -2.731 -14.060 1.00 0.00 C ATOM 207 CG GLN A 15 1.370 -4.193 -13.609 1.00 0.00 C ATOM 208 CD GLN A 15 2.118 -5.077 -14.608 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.987 -4.943 -15.814 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.909 -5.984 -14.042 1.00 0.00 N ATOM 0 H GLN A 15 2.918 -2.383 -15.984 1.00 0.00 H new ATOM 0 HA GLN A 15 0.305 -3.490 -15.739 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.381 -2.322 -13.972 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.733 -2.143 -13.404 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.834 -4.275 -12.626 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.343 -4.543 -13.506 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.972 -6.042 -13.026 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.452 -6.621 -14.624 1.00 0.00 H new ATOM 219 N TYR A 16 -0.486 -1.194 -16.898 1.00 0.00 N ATOM 220 CA TYR A 16 -1.354 -0.070 -17.204 1.00 0.00 C ATOM 221 C TYR A 16 -2.613 -0.097 -16.336 1.00 0.00 C ATOM 222 O TYR A 16 -3.295 -1.119 -16.256 1.00 0.00 O ATOM 223 CB TYR A 16 -1.756 -0.236 -18.671 1.00 0.00 C ATOM 224 CG TYR A 16 -2.782 -1.345 -18.914 1.00 0.00 C ATOM 225 CD1 TYR A 16 -2.371 -2.660 -18.994 1.00 0.00 C ATOM 226 CD2 TYR A 16 -4.118 -1.030 -19.052 1.00 0.00 C ATOM 227 CE1 TYR A 16 -3.336 -3.704 -19.222 1.00 0.00 C ATOM 228 CE2 TYR A 16 -5.084 -2.074 -19.280 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.645 -3.360 -19.354 1.00 0.00 C ATOM 230 OH TYR A 16 -5.557 -4.345 -19.571 1.00 0.00 O ATOM 0 H TYR A 16 -0.288 -1.808 -17.688 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.842 0.873 -17.015 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.163 0.708 -19.034 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.863 -0.446 -19.260 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.325 -2.906 -18.886 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.440 -0.001 -18.989 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.027 -4.737 -19.287 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.133 -1.841 -19.390 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.452 -3.952 -19.644 1.00 0.00 H new ATOM 240 N GLN A 17 -2.885 1.037 -15.708 1.00 0.00 N ATOM 241 CA GLN A 17 -4.051 1.156 -14.849 1.00 0.00 C ATOM 242 C GLN A 17 -4.196 -0.092 -13.974 1.00 0.00 C ATOM 243 O GLN A 17 -5.286 -0.392 -13.491 1.00 0.00 O ATOM 244 CB GLN A 17 -5.317 1.398 -15.673 1.00 0.00 C ATOM 245 CG GLN A 17 -5.797 0.105 -16.335 1.00 0.00 C ATOM 246 CD GLN A 17 -7.182 0.289 -16.960 1.00 0.00 C ATOM 247 OE1 GLN A 17 -8.101 -0.479 -16.729 1.00 0.00 O ATOM 248 NE2 GLN A 17 -7.277 1.347 -17.760 1.00 0.00 N ATOM 0 H GLN A 17 -2.318 1.882 -15.777 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.911 2.018 -14.197 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.103 1.795 -15.030 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.120 2.150 -16.437 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.086 -0.200 -17.102 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.831 -0.695 -15.596 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -6.467 1.948 -17.909 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.160 1.557 -18.225 1.00 0.00 H new ATOM 257 N GLN A 18 -3.081 -0.785 -13.800 1.00 0.00 N ATOM 258 CA GLN A 18 -3.071 -1.993 -12.992 1.00 0.00 C ATOM 259 C GLN A 18 -3.206 -1.642 -11.510 1.00 0.00 C ATOM 260 O GLN A 18 -3.218 -2.529 -10.657 1.00 0.00 O ATOM 261 CB GLN A 18 -1.804 -2.813 -13.249 1.00 0.00 C ATOM 262 CG GLN A 18 -2.081 -4.311 -13.100 1.00 0.00 C ATOM 263 CD GLN A 18 -1.589 -4.827 -11.747 1.00 0.00 C ATOM 264 OE1 GLN A 18 -0.402 -4.878 -11.468 1.00 0.00 O ATOM 265 NE2 GLN A 18 -2.563 -5.206 -10.925 1.00 0.00 N ATOM 0 H GLN A 18 -2.179 -0.534 -14.204 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.926 -2.606 -13.278 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.430 -2.607 -14.252 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.024 -2.512 -12.550 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.150 -4.498 -13.198 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.587 -4.858 -13.903 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.536 -5.137 -11.222 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.337 -5.566 -9.998 1.00 0.00 H new ATOM 274 N HIS A 19 -3.301 -0.348 -11.247 1.00 0.00 N ATOM 275 CA HIS A 19 -3.435 0.131 -9.882 1.00 0.00 C ATOM 276 C HIS A 19 -2.505 -0.666 -8.965 1.00 0.00 C ATOM 277 O HIS A 19 -2.890 -1.038 -7.858 1.00 0.00 O ATOM 278 CB HIS A 19 -4.896 0.085 -9.430 1.00 0.00 C ATOM 279 CG HIS A 19 -5.295 -1.215 -8.776 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.553 -1.325 -7.421 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.481 -2.459 -9.305 1.00 0.00 C ATOM 282 CE1 HIS A 19 -5.876 -2.583 -7.157 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.830 -3.284 -8.326 1.00 0.00 N ATOM 0 H HIS A 19 -3.288 0.385 -11.956 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.132 1.177 -9.829 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.075 0.902 -8.731 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.538 0.258 -10.293 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.364 -2.727 -10.345 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.131 -2.983 -6.187 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.031 -4.279 -8.431 1.00 0.00 H new ATOM 291 N GLY A 20 -1.300 -0.906 -9.461 1.00 0.00 N ATOM 292 CA GLY A 20 -0.312 -1.652 -8.700 1.00 0.00 C ATOM 293 C GLY A 20 1.057 -0.973 -8.765 1.00 0.00 C ATOM 294 O GLY A 20 1.644 -0.651 -7.733 1.00 0.00 O ATOM 0 H GLY A 20 -0.985 -0.597 -10.381 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.633 -1.733 -7.661 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.237 -2.667 -9.090 1.00 0.00 H new ATOM 298 N ARG A 21 1.527 -0.776 -9.988 1.00 0.00 N ATOM 299 CA ARG A 21 2.817 -0.142 -10.201 1.00 0.00 C ATOM 300 C ARG A 21 2.654 1.377 -10.285 1.00 0.00 C ATOM 301 O ARG A 21 2.975 2.092 -9.336 1.00 0.00 O ATOM 302 CB ARG A 21 3.474 -0.649 -11.487 1.00 0.00 C ATOM 303 CG ARG A 21 4.431 -1.806 -11.194 1.00 0.00 C ATOM 304 CD ARG A 21 3.782 -3.152 -11.522 1.00 0.00 C ATOM 305 NE ARG A 21 2.588 -3.356 -10.673 1.00 0.00 N ATOM 306 CZ ARG A 21 2.602 -4.007 -9.490 1.00 0.00 C ATOM 307 NH1 ARG A 21 3.753 -4.521 -9.005 1.00 0.00 N ATOM 308 NH2 ARG A 21 1.474 -4.132 -8.815 1.00 0.00 N ATOM 0 H ARG A 21 1.038 -1.044 -10.842 1.00 0.00 H new ATOM 0 HA ARG A 21 3.456 -0.397 -9.355 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.706 -0.976 -12.188 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.018 0.165 -11.967 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.342 -1.686 -11.779 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.722 -1.785 -10.144 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.500 -3.183 -12.574 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.496 -3.959 -11.360 1.00 0.00 H new ATOM 0 HE ARG A 21 1.698 -2.981 -11.002 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.620 -4.419 -9.533 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.756 -5.011 -8.111 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.610 -3.740 -9.189 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.467 -4.621 -7.920 1.00 0.00 H new ATOM 321 N ALA A 22 2.156 1.825 -11.427 1.00 0.00 N ATOM 322 CA ALA A 22 1.947 3.246 -11.647 1.00 0.00 C ATOM 323 C ALA A 22 0.728 3.707 -10.845 1.00 0.00 C ATOM 324 O ALA A 22 0.469 4.905 -10.736 1.00 0.00 O ATOM 325 CB ALA A 22 1.795 3.515 -13.145 1.00 0.00 C ATOM 0 H ALA A 22 1.891 1.229 -12.211 1.00 0.00 H new ATOM 0 HA ALA A 22 2.807 3.819 -11.300 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.638 4.581 -13.309 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.698 3.197 -13.665 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.940 2.959 -13.530 1.00 0.00 H new ATOM 331 N LEU A 23 0.012 2.733 -10.304 1.00 0.00 N ATOM 332 CA LEU A 23 -1.173 3.023 -9.515 1.00 0.00 C ATOM 333 C LEU A 23 -2.238 3.654 -10.416 1.00 0.00 C ATOM 334 O LEU A 23 -2.939 2.948 -11.140 1.00 0.00 O ATOM 335 CB LEU A 23 -0.811 3.880 -8.300 1.00 0.00 C ATOM 336 CG LEU A 23 -0.312 3.121 -7.069 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.124 3.518 -6.724 1.00 0.00 C ATOM 338 CD2 LEU A 23 -1.261 3.315 -5.884 1.00 0.00 C ATOM 0 H LEU A 23 0.230 1.741 -10.397 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.598 2.103 -9.113 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.043 4.593 -8.599 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.689 4.459 -8.014 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.303 2.057 -7.304 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.454 2.964 -5.845 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.778 3.287 -7.565 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.166 4.587 -6.515 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.884 2.765 -5.022 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.325 4.375 -5.639 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.251 2.943 -6.146 1.00 0.00 H new HETATM 350 N NH2 A 224 -2.326 4.973 -10.342 1.00 0.00 N TER 353 NH2 A 224