USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=3 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 Set 1.1: A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 2 ASN : amide:sc= -1.06! X(o=-1.1!,f=-0.84) USER MOD Single : A 10 LYS NZ :NH3+ 139:sc= -5.1! (180deg=-10.4!) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0371 USER MOD Single : A 15 GLN : amide:sc= -10! K(o=-10!,f=-2) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -1.35 K(o=-1.4,f=-0.48) USER MOD Single : A 18 GLN : amide:sc= -2.22! C(o=-2.2!,f=-2.2!) USER MOD Single : A 19 HIS : no HD1:sc= -3.58! C(o=-3.6!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.831 -8.830 -4.475 1.00 0.00 N ATOM 2 CA PHE A 1 2.378 -8.016 -3.361 1.00 0.00 C ATOM 3 C PHE A 1 3.561 -7.528 -2.521 1.00 0.00 C ATOM 4 O PHE A 1 3.800 -6.326 -2.417 1.00 0.00 O ATOM 5 CB PHE A 1 1.483 -8.902 -2.492 1.00 0.00 C ATOM 6 CG PHE A 1 1.180 -8.319 -1.111 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.013 -8.575 -0.067 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.079 -7.542 -0.928 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.732 -8.033 1.215 1.00 0.00 C ATOM 10 CE2 PHE A 1 -0.203 -7.000 0.354 1.00 0.00 C ATOM 11 CZ PHE A 1 0.629 -7.257 1.399 1.00 0.00 C ATOM 0 H1 PHE A 1 2.010 -9.148 -5.029 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.461 -8.268 -5.082 1.00 0.00 H new ATOM 0 H3 PHE A 1 3.346 -9.658 -4.113 1.00 0.00 H new ATOM 0 HA PHE A 1 1.845 -7.141 -3.734 1.00 0.00 H new ATOM 0 HB2 PHE A 1 0.543 -9.075 -3.016 1.00 0.00 H new ATOM 0 HB3 PHE A 1 1.962 -9.873 -2.368 1.00 0.00 H new ATOM 0 HD1 PHE A 1 2.888 -9.191 -0.213 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -0.581 -7.337 -1.758 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.393 -8.236 2.044 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -1.078 -6.384 0.499 1.00 0.00 H new ATOM 0 HZ PHE A 1 0.414 -6.846 2.374 1.00 0.00 H new ATOM 21 N ASN A 2 4.271 -8.487 -1.944 1.00 0.00 N ATOM 22 CA ASN A 2 5.423 -8.170 -1.117 1.00 0.00 C ATOM 23 C ASN A 2 6.219 -7.039 -1.771 1.00 0.00 C ATOM 24 O ASN A 2 6.415 -7.035 -2.985 1.00 0.00 O ATOM 25 CB ASN A 2 6.349 -9.380 -0.976 1.00 0.00 C ATOM 26 CG ASN A 2 6.185 -10.337 -2.159 1.00 0.00 C ATOM 27 OD1 ASN A 2 6.160 -11.548 -2.014 1.00 0.00 O ATOM 28 ND2 ASN A 2 6.076 -9.727 -3.336 1.00 0.00 N ATOM 0 H ASN A 2 4.071 -9.483 -2.033 1.00 0.00 H new ATOM 0 HA ASN A 2 5.061 -7.876 -0.132 1.00 0.00 H new ATOM 0 HB2 ASN A 2 7.384 -9.045 -0.916 1.00 0.00 H new ATOM 0 HB3 ASN A 2 6.129 -9.904 -0.046 1.00 0.00 H new ATOM 0 HD21 ASN A 2 5.964 -10.278 -4.187 1.00 0.00 H new ATOM 0 HD22 ASN A 2 6.105 -8.709 -3.387 1.00 0.00 H new ATOM 35 N ALA A 3 6.657 -6.107 -0.937 1.00 0.00 N ATOM 36 CA ALA A 3 7.428 -4.975 -1.418 1.00 0.00 C ATOM 37 C ALA A 3 6.613 -4.219 -2.470 1.00 0.00 C ATOM 38 O ALA A 3 7.032 -4.108 -3.622 1.00 0.00 O ATOM 39 CB ALA A 3 8.771 -5.464 -1.962 1.00 0.00 C ATOM 0 H ALA A 3 6.492 -6.114 0.070 1.00 0.00 H new ATOM 0 HA ALA A 3 7.640 -4.282 -0.604 1.00 0.00 H new ATOM 0 HB1 ALA A 3 9.349 -4.613 -2.323 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.323 -5.968 -1.169 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.599 -6.160 -2.783 1.00 0.00 H new ATOM 45 N PRO A 4 5.434 -3.708 -2.027 1.00 0.00 N ATOM 46 CA PRO A 4 4.557 -2.967 -2.917 1.00 0.00 C ATOM 47 C PRO A 4 5.105 -1.564 -3.183 1.00 0.00 C ATOM 48 O PRO A 4 4.475 -0.769 -3.881 1.00 0.00 O ATOM 49 CB PRO A 4 3.206 -2.954 -2.219 1.00 0.00 C ATOM 50 CG PRO A 4 3.488 -3.281 -0.761 1.00 0.00 C ATOM 51 CD PRO A 4 4.906 -3.820 -0.670 1.00 0.00 C ATOM 0 HA PRO A 4 4.476 -3.424 -3.903 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.726 -1.980 -2.315 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.531 -3.687 -2.660 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.378 -2.391 -0.142 1.00 0.00 H new ATOM 0 HG3 PRO A 4 2.775 -4.018 -0.390 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.504 -3.244 0.036 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.915 -4.854 -0.326 1.00 0.00 H new ATOM 59 N PHE A 5 6.272 -1.301 -2.616 1.00 0.00 N ATOM 60 CA PHE A 5 6.912 -0.007 -2.783 1.00 0.00 C ATOM 61 C PHE A 5 7.301 0.227 -4.245 1.00 0.00 C ATOM 62 O PHE A 5 6.515 -0.046 -5.151 1.00 0.00 O ATOM 63 CB PHE A 5 8.180 -0.021 -1.926 1.00 0.00 C ATOM 64 CG PHE A 5 8.009 -0.713 -0.572 1.00 0.00 C ATOM 65 CD1 PHE A 5 7.035 -0.301 0.282 1.00 0.00 C ATOM 66 CD2 PHE A 5 8.831 -1.738 -0.224 1.00 0.00 C ATOM 67 CE1 PHE A 5 6.876 -0.944 1.539 1.00 0.00 C ATOM 68 CE2 PHE A 5 8.672 -2.380 1.033 1.00 0.00 C ATOM 69 CZ PHE A 5 7.698 -1.969 1.887 1.00 0.00 C ATOM 0 H PHE A 5 6.792 -1.962 -2.040 1.00 0.00 H new ATOM 0 HA PHE A 5 6.228 0.788 -2.485 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.975 -0.521 -2.480 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.505 1.006 -1.759 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.383 0.514 0.005 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.605 -2.064 -0.903 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.102 -0.618 2.218 1.00 0.00 H new ATOM 0 HE2 PHE A 5 9.325 -3.194 1.310 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.577 -2.457 2.843 1.00 0.00 H new ATOM 79 N ASP A 6 8.513 0.730 -4.428 1.00 0.00 N ATOM 80 CA ASP A 6 9.015 1.004 -5.764 1.00 0.00 C ATOM 81 C ASP A 6 9.369 -0.317 -6.451 1.00 0.00 C ATOM 82 O ASP A 6 9.754 -0.329 -7.619 1.00 0.00 O ATOM 83 CB ASP A 6 10.279 1.864 -5.710 1.00 0.00 C ATOM 84 CG ASP A 6 10.032 3.371 -5.619 1.00 0.00 C ATOM 85 OD1 ASP A 6 10.662 4.074 -4.815 1.00 0.00 O ATOM 86 OD2 ASP A 6 9.139 3.827 -6.431 1.00 0.00 O ATOM 0 H ASP A 6 9.162 0.955 -3.674 1.00 0.00 H new ATOM 0 HA ASP A 6 8.240 1.537 -6.315 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.874 1.556 -4.850 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.876 1.662 -6.599 1.00 0.00 H new ATOM 92 N VAL A 7 9.228 -1.397 -5.697 1.00 0.00 N ATOM 93 CA VAL A 7 9.528 -2.719 -6.219 1.00 0.00 C ATOM 94 C VAL A 7 8.379 -3.182 -7.115 1.00 0.00 C ATOM 95 O VAL A 7 7.224 -3.198 -6.692 1.00 0.00 O ATOM 96 CB VAL A 7 9.814 -3.684 -5.066 1.00 0.00 C ATOM 97 CG1 VAL A 7 10.739 -4.817 -5.516 1.00 0.00 C ATOM 98 CG2 VAL A 7 10.400 -2.943 -3.863 1.00 0.00 C ATOM 0 H VAL A 7 8.910 -1.383 -4.728 1.00 0.00 H new ATOM 0 HA VAL A 7 10.428 -2.692 -6.833 1.00 0.00 H new ATOM 0 HB VAL A 7 8.867 -4.127 -4.757 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.926 -5.488 -4.678 1.00 0.00 H new ATOM 0 HG12 VAL A 7 10.267 -5.372 -6.327 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.684 -4.399 -5.864 1.00 0.00 H new ATOM 0 HG21 VAL A 7 10.594 -3.652 -3.058 1.00 0.00 H new ATOM 0 HG22 VAL A 7 11.333 -2.459 -4.153 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.692 -2.189 -3.520 1.00 0.00 H new ATOM 108 N GLY A 8 8.734 -3.548 -8.338 1.00 0.00 N ATOM 109 CA GLY A 8 7.747 -4.011 -9.298 1.00 0.00 C ATOM 110 C GLY A 8 7.531 -2.976 -10.405 1.00 0.00 C ATOM 111 O GLY A 8 6.621 -3.114 -11.220 1.00 0.00 O ATOM 0 H GLY A 8 9.693 -3.533 -8.686 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.075 -4.954 -9.736 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.803 -4.207 -8.789 1.00 0.00 H new ATOM 115 N ILE A 9 8.384 -1.962 -10.398 1.00 0.00 N ATOM 116 CA ILE A 9 8.299 -0.904 -11.390 1.00 0.00 C ATOM 117 C ILE A 9 8.900 -1.399 -12.707 1.00 0.00 C ATOM 118 O ILE A 9 8.731 -0.764 -13.747 1.00 0.00 O ATOM 119 CB ILE A 9 8.944 0.378 -10.863 1.00 0.00 C ATOM 120 CG1 ILE A 9 7.880 1.402 -10.461 1.00 0.00 C ATOM 121 CG2 ILE A 9 9.936 0.950 -11.877 1.00 0.00 C ATOM 122 CD1 ILE A 9 8.520 2.742 -10.094 1.00 0.00 C ATOM 0 H ILE A 9 9.138 -1.851 -9.720 1.00 0.00 H new ATOM 0 HA ILE A 9 7.258 -0.650 -11.589 1.00 0.00 H new ATOM 0 HB ILE A 9 9.509 0.131 -9.964 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.177 1.543 -11.282 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.308 1.024 -9.614 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.380 1.861 -11.477 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.721 0.219 -12.071 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.415 1.178 -12.807 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.742 3.452 -9.812 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.204 2.602 -9.257 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.071 3.129 -10.951 1.00 0.00 H new ATOM 134 N LYS A 10 9.588 -2.527 -12.621 1.00 0.00 N ATOM 135 CA LYS A 10 10.215 -3.113 -13.794 1.00 0.00 C ATOM 136 C LYS A 10 9.163 -3.296 -14.891 1.00 0.00 C ATOM 137 O LYS A 10 9.504 -3.442 -16.063 1.00 0.00 O ATOM 138 CB LYS A 10 10.945 -4.405 -13.421 1.00 0.00 C ATOM 139 CG LYS A 10 12.302 -4.102 -12.782 1.00 0.00 C ATOM 140 CD LYS A 10 12.461 -4.845 -11.455 1.00 0.00 C ATOM 141 CE LYS A 10 11.520 -4.274 -10.392 1.00 0.00 C ATOM 142 NZ LYS A 10 10.278 -5.075 -10.313 1.00 0.00 N ATOM 0 H LYS A 10 9.726 -3.052 -11.757 1.00 0.00 H new ATOM 0 HA LYS A 10 10.979 -2.445 -14.192 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.335 -4.985 -12.729 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.087 -5.017 -14.312 1.00 0.00 H new ATOM 0 HG2 LYS A 10 13.102 -4.392 -13.463 1.00 0.00 H new ATOM 0 HG3 LYS A 10 12.398 -3.029 -12.616 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.252 -5.905 -11.600 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.493 -4.768 -11.112 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.018 -4.268 -9.422 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.277 -3.239 -10.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.006 -5.196 -9.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.516 -4.585 -10.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.439 -6.008 -10.743 1.00 0.00 H new ATOM 155 N LEU A 11 7.907 -3.280 -14.470 1.00 0.00 N ATOM 156 CA LEU A 11 6.805 -3.442 -15.402 1.00 0.00 C ATOM 157 C LEU A 11 5.657 -2.515 -14.994 1.00 0.00 C ATOM 158 O LEU A 11 4.523 -2.962 -14.829 1.00 0.00 O ATOM 159 CB LEU A 11 6.399 -4.914 -15.503 1.00 0.00 C ATOM 160 CG LEU A 11 6.754 -5.791 -14.301 1.00 0.00 C ATOM 161 CD1 LEU A 11 8.213 -6.247 -14.368 1.00 0.00 C ATOM 162 CD2 LEU A 11 6.437 -5.075 -12.986 1.00 0.00 C ATOM 0 H LEU A 11 7.628 -3.157 -13.496 1.00 0.00 H new ATOM 0 HA LEU A 11 7.111 -3.150 -16.407 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.321 -4.963 -15.658 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.868 -5.340 -16.390 1.00 0.00 H new ATOM 0 HG LEU A 11 6.134 -6.687 -14.337 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.440 -6.869 -13.502 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.373 -6.822 -15.280 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.867 -5.375 -14.370 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.699 -5.721 -12.148 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.013 -4.152 -12.926 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.373 -4.842 -12.946 1.00 0.00 H new ATOM 174 N SER A 12 5.992 -1.242 -14.842 1.00 0.00 N ATOM 175 CA SER A 12 5.004 -0.250 -14.457 1.00 0.00 C ATOM 176 C SER A 12 4.165 0.154 -15.671 1.00 0.00 C ATOM 177 O SER A 12 2.979 -0.164 -15.745 1.00 0.00 O ATOM 178 CB SER A 12 5.672 0.982 -13.841 1.00 0.00 C ATOM 179 OG SER A 12 4.935 2.174 -14.097 1.00 0.00 O ATOM 0 H SER A 12 6.934 -0.875 -14.979 1.00 0.00 H new ATOM 0 HA SER A 12 4.352 -0.693 -13.704 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.770 0.841 -12.765 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.680 1.086 -14.242 1.00 0.00 H new ATOM 0 HG SER A 12 5.393 2.937 -13.686 1.00 0.00 H new ATOM 185 N GLY A 13 4.815 0.849 -16.595 1.00 0.00 N ATOM 186 CA GLY A 13 4.144 1.299 -17.802 1.00 0.00 C ATOM 187 C GLY A 13 3.374 0.152 -18.462 1.00 0.00 C ATOM 188 O GLY A 13 2.448 0.386 -19.236 1.00 0.00 O ATOM 0 H GLY A 13 5.799 1.111 -16.531 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.458 2.110 -17.560 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.877 1.700 -18.502 1.00 0.00 H new ATOM 192 N ALA A 14 3.789 -1.063 -18.131 1.00 0.00 N ATOM 193 CA ALA A 14 3.150 -2.246 -18.682 1.00 0.00 C ATOM 194 C ALA A 14 1.827 -2.491 -17.956 1.00 0.00 C ATOM 195 O ALA A 14 0.763 -2.472 -18.574 1.00 0.00 O ATOM 196 CB ALA A 14 4.105 -3.438 -18.574 1.00 0.00 C ATOM 0 H ALA A 14 4.559 -1.253 -17.489 1.00 0.00 H new ATOM 0 HA ALA A 14 2.924 -2.104 -19.739 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.627 -4.326 -18.987 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.017 -3.225 -19.131 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.352 -3.613 -17.527 1.00 0.00 H new ATOM 202 N GLN A 15 1.934 -2.716 -16.654 1.00 0.00 N ATOM 203 CA GLN A 15 0.759 -2.965 -15.838 1.00 0.00 C ATOM 204 C GLN A 15 -0.421 -2.130 -16.339 1.00 0.00 C ATOM 205 O GLN A 15 -1.540 -2.631 -16.446 1.00 0.00 O ATOM 206 CB GLN A 15 1.046 -2.679 -14.362 1.00 0.00 C ATOM 207 CG GLN A 15 0.881 -3.945 -13.517 1.00 0.00 C ATOM 208 CD GLN A 15 2.192 -4.729 -13.442 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.264 -5.901 -13.769 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.222 -4.018 -12.993 1.00 0.00 N ATOM 0 H GLN A 15 2.818 -2.731 -16.145 1.00 0.00 H new ATOM 0 HA GLN A 15 0.496 -4.019 -15.925 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.060 -2.294 -14.253 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.370 -1.905 -14.000 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.556 -3.676 -12.512 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.101 -4.574 -13.946 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.093 -3.039 -12.736 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.141 -4.451 -12.906 1.00 0.00 H new ATOM 219 N TYR A 16 -0.132 -0.870 -16.630 1.00 0.00 N ATOM 220 CA TYR A 16 -1.156 0.040 -17.117 1.00 0.00 C ATOM 221 C TYR A 16 -2.400 -0.011 -16.229 1.00 0.00 C ATOM 222 O TYR A 16 -2.998 -1.071 -16.052 1.00 0.00 O ATOM 223 CB TYR A 16 -1.523 -0.450 -18.519 1.00 0.00 C ATOM 224 CG TYR A 16 -2.589 -1.548 -18.535 1.00 0.00 C ATOM 225 CD1 TYR A 16 -3.915 -1.224 -18.326 1.00 0.00 C ATOM 226 CD2 TYR A 16 -2.226 -2.860 -18.758 1.00 0.00 C ATOM 227 CE1 TYR A 16 -4.919 -2.257 -18.342 1.00 0.00 C ATOM 228 CE2 TYR A 16 -3.229 -3.892 -18.773 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.526 -3.540 -18.565 1.00 0.00 C ATOM 230 OH TYR A 16 -5.475 -4.514 -18.579 1.00 0.00 O ATOM 0 H TYR A 16 0.796 -0.458 -16.538 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.790 1.067 -17.116 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.879 0.396 -19.107 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.624 -0.823 -19.009 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.199 -0.197 -18.151 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.189 -3.113 -18.921 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.960 -2.018 -18.181 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.958 -4.923 -18.946 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.051 -5.381 -18.750 1.00 0.00 H new ATOM 240 N GLN A 17 -2.755 1.148 -15.694 1.00 0.00 N ATOM 241 CA GLN A 17 -3.917 1.250 -14.829 1.00 0.00 C ATOM 242 C GLN A 17 -4.101 -0.043 -14.034 1.00 0.00 C ATOM 243 O GLN A 17 -5.228 -0.450 -13.754 1.00 0.00 O ATOM 244 CB GLN A 17 -5.174 1.580 -15.637 1.00 0.00 C ATOM 245 CG GLN A 17 -5.807 0.311 -16.210 1.00 0.00 C ATOM 246 CD GLN A 17 -6.587 0.617 -17.490 1.00 0.00 C ATOM 247 OE1 GLN A 17 -7.740 0.251 -17.648 1.00 0.00 O ATOM 248 NE2 GLN A 17 -5.895 1.306 -18.393 1.00 0.00 N ATOM 0 H GLN A 17 -2.257 2.026 -15.844 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.752 2.066 -14.125 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.894 2.095 -15.001 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.920 2.262 -16.448 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.030 -0.424 -16.420 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.474 -0.133 -15.471 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.933 1.581 -18.197 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.327 1.559 -19.282 1.00 0.00 H new ATOM 257 N GLN A 18 -2.977 -0.654 -13.690 1.00 0.00 N ATOM 258 CA GLN A 18 -3.000 -1.894 -12.932 1.00 0.00 C ATOM 259 C GLN A 18 -3.144 -1.599 -11.437 1.00 0.00 C ATOM 260 O GLN A 18 -3.127 -2.514 -10.616 1.00 0.00 O ATOM 261 CB GLN A 18 -1.748 -2.729 -13.208 1.00 0.00 C ATOM 262 CG GLN A 18 -2.010 -4.214 -12.946 1.00 0.00 C ATOM 263 CD GLN A 18 -2.235 -4.970 -14.256 1.00 0.00 C ATOM 264 OE1 GLN A 18 -2.949 -4.531 -15.143 1.00 0.00 O ATOM 265 NE2 GLN A 18 -1.588 -6.131 -14.329 1.00 0.00 N ATOM 0 H GLN A 18 -2.044 -0.314 -13.922 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.863 -2.477 -13.253 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.434 -2.589 -14.242 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.930 -2.384 -12.576 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.164 -4.648 -12.412 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.883 -4.325 -12.303 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.006 -6.440 -13.551 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.674 -6.711 -15.163 1.00 0.00 H new ATOM 274 N HIS A 19 -3.280 -0.318 -11.130 1.00 0.00 N ATOM 275 CA HIS A 19 -3.426 0.109 -9.749 1.00 0.00 C ATOM 276 C HIS A 19 -2.471 -0.690 -8.861 1.00 0.00 C ATOM 277 O HIS A 19 -2.829 -1.078 -7.749 1.00 0.00 O ATOM 278 CB HIS A 19 -4.884 0.002 -9.299 1.00 0.00 C ATOM 279 CG HIS A 19 -5.232 -1.318 -8.652 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.491 -1.443 -7.297 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.360 -2.566 -9.186 1.00 0.00 C ATOM 282 CE1 HIS A 19 -5.762 -2.715 -7.040 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.679 -3.409 -8.212 1.00 0.00 N ATOM 0 H HIS A 19 -3.292 0.439 -11.814 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.155 1.161 -9.659 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.096 0.807 -8.595 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.532 0.154 -10.162 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.225 -2.825 -10.226 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.006 -3.129 -6.073 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.836 -4.411 -8.321 1.00 0.00 H new ATOM 291 N GLY A 20 -1.275 -0.914 -9.384 1.00 0.00 N ATOM 292 CA GLY A 20 -0.265 -1.660 -8.653 1.00 0.00 C ATOM 293 C GLY A 20 1.100 -0.974 -8.747 1.00 0.00 C ATOM 294 O GLY A 20 1.733 -0.701 -7.730 1.00 0.00 O ATOM 0 H GLY A 20 -0.982 -0.592 -10.306 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.560 -1.749 -7.607 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.196 -2.672 -9.052 1.00 0.00 H new ATOM 298 N ARG A 21 1.513 -0.717 -9.980 1.00 0.00 N ATOM 299 CA ARG A 21 2.790 -0.068 -10.221 1.00 0.00 C ATOM 300 C ARG A 21 2.605 1.447 -10.330 1.00 0.00 C ATOM 301 O ARG A 21 2.992 2.190 -9.430 1.00 0.00 O ATOM 302 CB ARG A 21 3.439 -0.590 -11.505 1.00 0.00 C ATOM 303 CG ARG A 21 4.480 -1.667 -11.195 1.00 0.00 C ATOM 304 CD ARG A 21 3.955 -2.653 -10.148 1.00 0.00 C ATOM 305 NE ARG A 21 2.567 -3.048 -10.478 1.00 0.00 N ATOM 306 CZ ARG A 21 1.947 -4.132 -9.964 1.00 0.00 C ATOM 307 NH1 ARG A 21 2.587 -4.937 -9.090 1.00 0.00 N ATOM 308 NH2 ARG A 21 0.705 -4.391 -10.328 1.00 0.00 N ATOM 0 H ARG A 21 0.986 -0.947 -10.822 1.00 0.00 H new ATOM 0 HA ARG A 21 3.442 -0.297 -9.378 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.673 -0.999 -12.164 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.912 0.234 -12.039 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.736 -2.204 -12.109 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.395 -1.199 -10.832 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.595 -3.535 -10.114 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.987 -2.197 -9.158 1.00 0.00 H new ATOM 0 HE ARG A 21 2.047 -2.465 -11.134 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.546 -4.729 -8.813 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.111 -5.754 -8.706 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.228 -3.777 -10.988 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.222 -5.206 -9.949 1.00 0.00 H new ATOM 321 N ALA A 22 2.011 1.859 -11.441 1.00 0.00 N ATOM 322 CA ALA A 22 1.770 3.272 -11.679 1.00 0.00 C ATOM 323 C ALA A 22 0.535 3.714 -10.891 1.00 0.00 C ATOM 324 O ALA A 22 0.201 4.897 -10.867 1.00 0.00 O ATOM 325 CB ALA A 22 1.621 3.518 -13.182 1.00 0.00 C ATOM 0 H ALA A 22 1.690 1.240 -12.185 1.00 0.00 H new ATOM 0 HA ALA A 22 2.613 3.869 -11.332 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.440 4.578 -13.361 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.535 3.214 -13.693 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.782 2.937 -13.564 1.00 0.00 H new ATOM 331 N LEU A 23 -0.108 2.740 -10.265 1.00 0.00 N ATOM 332 CA LEU A 23 -1.298 3.014 -9.478 1.00 0.00 C ATOM 333 C LEU A 23 -2.441 3.416 -10.412 1.00 0.00 C ATOM 334 O LEU A 23 -3.243 4.286 -10.078 1.00 0.00 O ATOM 335 CB LEU A 23 -0.997 4.049 -8.394 1.00 0.00 C ATOM 336 CG LEU A 23 -0.662 3.492 -7.009 1.00 0.00 C ATOM 337 CD1 LEU A 23 0.358 4.380 -6.291 1.00 0.00 C ATOM 338 CD2 LEU A 23 -1.930 3.290 -6.177 1.00 0.00 C ATOM 0 H LEU A 23 0.173 1.760 -10.287 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.619 2.117 -8.949 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.161 4.664 -8.728 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.860 4.708 -8.300 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.202 2.512 -7.139 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.578 3.961 -5.309 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.275 4.429 -6.878 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.052 5.383 -6.174 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.663 2.893 -5.197 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.441 4.245 -6.055 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.591 2.588 -6.685 1.00 0.00 H new HETATM 350 N NH2 A 224 -2.478 2.763 -11.565 1.00 0.00 N TER 353 NH2 A 224