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 Single : A 1 PHE N :NH3+ 145:sc= 0.818 (180deg=0.136) USER MOD Single : A 2 ASN : amide:sc= -1.53 X(o=-1.5,f=-1.1!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 79:sc= 1.14 USER MOD Single : A 15 GLN : amide:sc=-0.00207 X(o=-0.0021,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.114 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.469 -7.781 -22.651 1.00 0.00 N ATOM 2 CA PHE A 1 2.578 -6.798 -23.242 1.00 0.00 C ATOM 3 C PHE A 1 2.213 -5.710 -22.230 1.00 0.00 C ATOM 4 O PHE A 1 2.459 -4.528 -22.468 1.00 0.00 O ATOM 5 CB PHE A 1 1.305 -7.539 -23.656 1.00 0.00 C ATOM 6 CG PHE A 1 1.545 -8.687 -24.639 1.00 0.00 C ATOM 7 CD1 PHE A 1 1.595 -8.438 -25.975 1.00 0.00 C ATOM 8 CD2 PHE A 1 1.710 -9.955 -24.176 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.817 -9.504 -26.887 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.932 -11.020 -25.089 1.00 0.00 C ATOM 11 CZ PHE A 1 1.982 -10.772 -26.425 1.00 0.00 C ATOM 0 H1 PHE A 1 3.254 -8.722 -23.039 1.00 0.00 H new ATOM 0 H2 PHE A 1 4.455 -7.533 -22.871 1.00 0.00 H new ATOM 0 H3 PHE A 1 3.337 -7.793 -21.619 1.00 0.00 H new ATOM 0 HA PHE A 1 3.065 -6.319 -24.091 1.00 0.00 H new ATOM 0 HB2 PHE A 1 0.820 -7.934 -22.763 1.00 0.00 H new ATOM 0 HB3 PHE A 1 0.613 -6.827 -24.106 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.466 -7.431 -26.342 1.00 0.00 H new ATOM 0 HD2 PHE A 1 1.672 -10.152 -23.115 1.00 0.00 H new ATOM 0 HE1 PHE A 1 1.855 -9.307 -27.948 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.061 -12.027 -24.722 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.153 -11.582 -27.119 1.00 0.00 H new ATOM 21 N ASN A 2 1.634 -6.147 -21.122 1.00 0.00 N ATOM 22 CA ASN A 2 1.234 -5.225 -20.072 1.00 0.00 C ATOM 23 C ASN A 2 0.350 -5.960 -19.063 1.00 0.00 C ATOM 24 O ASN A 2 -0.670 -6.540 -19.433 1.00 0.00 O ATOM 25 CB ASN A 2 0.427 -4.056 -20.645 1.00 0.00 C ATOM 26 CG ASN A 2 -0.637 -4.553 -21.624 1.00 0.00 C ATOM 27 OD1 ASN A 2 -1.657 -5.106 -21.245 1.00 0.00 O ATOM 28 ND2 ASN A 2 -0.346 -4.326 -22.901 1.00 0.00 N ATOM 0 H ASN A 2 1.432 -7.128 -20.928 1.00 0.00 H new ATOM 0 HA ASN A 2 2.137 -4.842 -19.596 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.049 -3.506 -19.833 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.096 -3.361 -21.152 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -0.994 -4.620 -23.632 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.525 -3.858 -23.150 1.00 0.00 H new ATOM 35 N ALA A 3 0.772 -5.912 -17.809 1.00 0.00 N ATOM 36 CA ALA A 3 0.032 -6.566 -16.743 1.00 0.00 C ATOM 37 C ALA A 3 0.367 -5.896 -15.409 1.00 0.00 C ATOM 38 O ALA A 3 0.957 -6.520 -14.529 1.00 0.00 O ATOM 39 CB ALA A 3 0.354 -8.063 -16.742 1.00 0.00 C ATOM 0 H ALA A 3 1.618 -5.430 -17.506 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.041 -6.463 -16.902 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.201 -8.554 -15.943 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.070 -8.497 -17.701 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.423 -8.205 -16.582 1.00 0.00 H new ATOM 45 N PRO A 4 -0.033 -4.601 -15.300 1.00 0.00 N ATOM 46 CA PRO A 4 0.218 -3.840 -14.088 1.00 0.00 C ATOM 47 C PRO A 4 -0.732 -4.266 -12.966 1.00 0.00 C ATOM 48 O PRO A 4 -0.428 -4.082 -11.789 1.00 0.00 O ATOM 49 CB PRO A 4 0.045 -2.385 -14.494 1.00 0.00 C ATOM 50 CG PRO A 4 -0.748 -2.407 -15.791 1.00 0.00 C ATOM 51 CD PRO A 4 -0.734 -3.831 -16.323 1.00 0.00 C ATOM 0 HA PRO A 4 1.216 -4.010 -13.683 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -0.483 -1.824 -13.723 1.00 0.00 H new ATOM 0 HB3 PRO A 4 1.011 -1.901 -14.635 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.771 -2.074 -15.618 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -0.309 -1.724 -16.518 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.746 -4.206 -16.477 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.222 -3.890 -17.284 1.00 0.00 H new ATOM 59 N PHE A 5 -1.862 -4.825 -13.372 1.00 0.00 N ATOM 60 CA PHE A 5 -2.858 -5.278 -12.416 1.00 0.00 C ATOM 61 C PHE A 5 -3.140 -4.200 -11.367 1.00 0.00 C ATOM 62 O PHE A 5 -2.653 -4.282 -10.241 1.00 0.00 O ATOM 63 CB PHE A 5 -2.282 -6.511 -11.720 1.00 0.00 C ATOM 64 CG PHE A 5 -3.338 -7.418 -11.086 1.00 0.00 C ATOM 65 CD1 PHE A 5 -4.049 -8.281 -11.862 1.00 0.00 C ATOM 66 CD2 PHE A 5 -3.566 -7.363 -9.746 1.00 0.00 C ATOM 67 CE1 PHE A 5 -5.028 -9.123 -11.274 1.00 0.00 C ATOM 68 CE2 PHE A 5 -4.547 -8.206 -9.158 1.00 0.00 C ATOM 69 CZ PHE A 5 -5.257 -9.067 -9.934 1.00 0.00 C ATOM 0 H PHE A 5 -2.110 -4.975 -14.350 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.793 -5.501 -12.930 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.708 -7.090 -12.444 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.585 -6.187 -10.947 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.868 -8.325 -12.926 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.002 -6.679 -9.130 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.591 -9.808 -11.890 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.729 -8.163 -8.094 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.003 -9.707 -9.487 1.00 0.00 H new ATOM 79 N ASP A 6 -3.927 -3.215 -11.774 1.00 0.00 N ATOM 80 CA ASP A 6 -4.279 -2.122 -10.884 1.00 0.00 C ATOM 81 C ASP A 6 -4.690 -0.905 -11.714 1.00 0.00 C ATOM 82 O ASP A 6 -5.443 -0.054 -11.244 1.00 0.00 O ATOM 83 CB ASP A 6 -3.092 -1.718 -10.008 1.00 0.00 C ATOM 84 CG ASP A 6 -3.124 -2.266 -8.581 1.00 0.00 C ATOM 85 OD1 ASP A 6 -4.157 -2.204 -7.896 1.00 0.00 O ATOM 86 OD2 ASP A 6 -2.016 -2.781 -8.168 1.00 0.00 O ATOM 0 H ASP A 6 -4.331 -3.151 -12.708 1.00 0.00 H new ATOM 0 HA ASP A 6 -5.098 -2.458 -10.248 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.174 -2.054 -10.489 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.048 -0.630 -9.962 1.00 0.00 H new ATOM 92 N VAL A 7 -4.176 -0.861 -12.935 1.00 0.00 N ATOM 93 CA VAL A 7 -4.480 0.238 -13.836 1.00 0.00 C ATOM 94 C VAL A 7 -5.941 0.139 -14.281 1.00 0.00 C ATOM 95 O VAL A 7 -6.223 0.019 -15.472 1.00 0.00 O ATOM 96 CB VAL A 7 -3.497 0.242 -15.007 1.00 0.00 C ATOM 97 CG1 VAL A 7 -3.729 1.451 -15.915 1.00 0.00 C ATOM 98 CG2 VAL A 7 -2.050 0.200 -14.510 1.00 0.00 C ATOM 0 H VAL A 7 -3.551 -1.569 -13.321 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.360 1.194 -13.326 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.676 -0.658 -15.595 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.016 1.429 -16.739 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.744 1.419 -16.312 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.592 2.368 -15.342 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.372 0.204 -15.363 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.854 1.073 -13.887 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.892 -0.706 -13.925 1.00 0.00 H new ATOM 108 N GLY A 8 -6.830 0.190 -13.301 1.00 0.00 N ATOM 109 CA GLY A 8 -8.254 0.107 -13.577 1.00 0.00 C ATOM 110 C GLY A 8 -8.991 -0.614 -12.447 1.00 0.00 C ATOM 111 O GLY A 8 -9.830 -1.477 -12.699 1.00 0.00 O ATOM 0 H GLY A 8 -6.592 0.288 -12.314 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.663 1.110 -13.701 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.416 -0.421 -14.517 1.00 0.00 H new ATOM 115 N ILE A 9 -8.650 -0.234 -11.224 1.00 0.00 N ATOM 116 CA ILE A 9 -9.267 -0.834 -10.054 1.00 0.00 C ATOM 117 C ILE A 9 -10.353 0.102 -9.519 1.00 0.00 C ATOM 118 O ILE A 9 -10.168 0.745 -8.486 1.00 0.00 O ATOM 119 CB ILE A 9 -8.206 -1.202 -9.016 1.00 0.00 C ATOM 120 CG1 ILE A 9 -8.780 -2.139 -7.952 1.00 0.00 C ATOM 121 CG2 ILE A 9 -7.584 0.053 -8.399 1.00 0.00 C ATOM 122 CD1 ILE A 9 -8.660 -3.601 -8.386 1.00 0.00 C ATOM 0 H ILE A 9 -7.954 0.483 -11.018 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.756 -1.771 -10.320 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.406 -1.743 -9.523 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -8.253 -1.991 -7.010 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.827 -1.894 -7.773 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.833 -0.237 -7.664 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -7.115 0.649 -9.182 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.361 0.642 -7.911 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.075 -4.246 -7.612 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.209 -3.751 -9.316 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.610 -3.850 -8.540 1.00 0.00 H new ATOM 134 N LYS A 10 -11.459 0.151 -10.246 1.00 0.00 N ATOM 135 CA LYS A 10 -12.573 0.998 -9.856 1.00 0.00 C ATOM 136 C LYS A 10 -13.469 0.237 -8.876 1.00 0.00 C ATOM 137 O LYS A 10 -14.523 -0.270 -9.259 1.00 0.00 O ATOM 138 CB LYS A 10 -13.313 1.511 -11.094 1.00 0.00 C ATOM 139 CG LYS A 10 -12.786 2.884 -11.516 1.00 0.00 C ATOM 140 CD LYS A 10 -13.493 4.004 -10.751 1.00 0.00 C ATOM 141 CE LYS A 10 -14.159 4.989 -11.711 1.00 0.00 C ATOM 142 NZ LYS A 10 -14.216 6.341 -11.111 1.00 0.00 N ATOM 0 H LYS A 10 -11.608 -0.382 -11.103 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.213 1.886 -9.336 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -13.192 0.803 -11.914 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -14.381 1.576 -10.883 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.713 2.937 -11.334 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -12.935 3.021 -12.587 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -14.243 3.577 -10.085 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.774 4.531 -10.125 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.604 5.024 -12.648 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -15.166 4.648 -11.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.671 6.997 -11.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.765 6.306 -10.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.251 6.671 -10.905 1.00 0.00 H new ATOM 155 N LEU A 11 -13.018 0.183 -7.632 1.00 0.00 N ATOM 156 CA LEU A 11 -13.766 -0.508 -6.594 1.00 0.00 C ATOM 157 C LEU A 11 -13.829 -2.000 -6.925 1.00 0.00 C ATOM 158 O LEU A 11 -14.568 -2.412 -7.817 1.00 0.00 O ATOM 159 CB LEU A 11 -15.139 0.138 -6.405 1.00 0.00 C ATOM 160 CG LEU A 11 -15.316 0.977 -5.137 1.00 0.00 C ATOM 161 CD1 LEU A 11 -14.953 2.441 -5.393 1.00 0.00 C ATOM 162 CD2 LEU A 11 -16.730 0.827 -4.573 1.00 0.00 C ATOM 0 H LEU A 11 -12.144 0.606 -7.319 1.00 0.00 H new ATOM 0 HA LEU A 11 -13.260 -0.415 -5.633 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -15.342 0.772 -7.268 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -15.892 -0.650 -6.404 1.00 0.00 H new ATOM 0 HG LEU A 11 -14.627 0.602 -4.381 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -15.088 3.015 -4.476 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.913 2.507 -5.713 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -15.599 2.845 -6.172 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -16.829 1.433 -3.673 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -17.455 1.160 -5.316 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -16.915 -0.219 -4.328 1.00 0.00 H new ATOM 174 N SER A 12 -13.042 -2.770 -6.187 1.00 0.00 N ATOM 175 CA SER A 12 -13.000 -4.209 -6.390 1.00 0.00 C ATOM 176 C SER A 12 -11.693 -4.777 -5.835 1.00 0.00 C ATOM 177 O SER A 12 -11.626 -5.952 -5.475 1.00 0.00 O ATOM 178 CB SER A 12 -13.144 -4.560 -7.872 1.00 0.00 C ATOM 179 OG SER A 12 -14.496 -4.843 -8.224 1.00 0.00 O ATOM 0 H SER A 12 -12.429 -2.425 -5.448 1.00 0.00 H new ATOM 0 HA SER A 12 -13.839 -4.655 -5.855 1.00 0.00 H new ATOM 0 HB2 SER A 12 -12.777 -3.732 -8.478 1.00 0.00 H new ATOM 0 HB3 SER A 12 -12.521 -5.424 -8.102 1.00 0.00 H new ATOM 0 HG SER A 12 -14.988 -4.003 -8.336 1.00 0.00 H new ATOM 185 N GLY A 13 -10.686 -3.917 -5.782 1.00 0.00 N ATOM 186 CA GLY A 13 -9.385 -4.319 -5.276 1.00 0.00 C ATOM 187 C GLY A 13 -9.127 -3.725 -3.890 1.00 0.00 C ATOM 188 O GLY A 13 -9.645 -4.221 -2.892 1.00 0.00 O ATOM 0 H GLY A 13 -10.745 -2.944 -6.081 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.331 -5.406 -5.225 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.606 -3.993 -5.966 1.00 0.00 H new ATOM 192 N ALA A 14 -8.326 -2.669 -3.874 1.00 0.00 N ATOM 193 CA ALA A 14 -7.994 -2.001 -2.627 1.00 0.00 C ATOM 194 C ALA A 14 -7.126 -0.776 -2.925 1.00 0.00 C ATOM 195 O ALA A 14 -7.643 0.324 -3.109 1.00 0.00 O ATOM 196 CB ALA A 14 -7.303 -2.990 -1.686 1.00 0.00 C ATOM 0 H ALA A 14 -7.898 -2.260 -4.704 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.897 -1.652 -2.127 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.054 -2.489 -0.751 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.972 -3.827 -1.483 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.391 -3.360 -2.153 1.00 0.00 H new ATOM 202 N GLN A 15 -5.823 -1.009 -2.965 1.00 0.00 N ATOM 203 CA GLN A 15 -4.879 0.061 -3.237 1.00 0.00 C ATOM 204 C GLN A 15 -4.134 -0.208 -4.546 1.00 0.00 C ATOM 205 O GLN A 15 -4.723 -0.692 -5.511 1.00 0.00 O ATOM 206 CB GLN A 15 -3.899 0.237 -2.075 1.00 0.00 C ATOM 207 CG GLN A 15 -3.396 1.680 -1.996 1.00 0.00 C ATOM 208 CD GLN A 15 -3.717 2.299 -0.634 1.00 0.00 C ATOM 209 OE1 GLN A 15 -4.841 2.675 -0.343 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.670 2.382 0.183 1.00 0.00 N ATOM 0 H GLN A 15 -5.398 -1.924 -2.813 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.436 0.992 -3.343 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.387 -0.034 -1.139 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.054 -0.440 -2.201 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.319 1.703 -2.165 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.856 2.273 -2.786 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.756 2.048 -0.124 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.781 2.779 1.116 1.00 0.00 H new ATOM 219 N TYR A 16 -2.849 0.116 -4.536 1.00 0.00 N ATOM 220 CA TYR A 16 -2.019 -0.085 -5.710 1.00 0.00 C ATOM 221 C TYR A 16 -0.692 -0.750 -5.336 1.00 0.00 C ATOM 222 O TYR A 16 0.287 -0.068 -5.039 1.00 0.00 O ATOM 223 CB TYR A 16 -1.735 1.311 -6.271 1.00 0.00 C ATOM 224 CG TYR A 16 -1.537 2.382 -5.198 1.00 0.00 C ATOM 225 CD1 TYR A 16 -2.627 3.061 -4.691 1.00 0.00 C ATOM 226 CD2 TYR A 16 -0.268 2.672 -4.737 1.00 0.00 C ATOM 227 CE1 TYR A 16 -2.440 4.071 -3.681 1.00 0.00 C ATOM 228 CE2 TYR A 16 -0.082 3.681 -3.728 1.00 0.00 C ATOM 229 CZ TYR A 16 -1.177 4.331 -3.249 1.00 0.00 C ATOM 230 OH TYR A 16 -1.001 5.285 -2.296 1.00 0.00 O ATOM 0 H TYR A 16 -2.363 0.516 -3.733 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.523 -0.730 -6.430 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.842 1.266 -6.895 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.561 1.607 -6.918 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.620 2.835 -5.052 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.585 2.141 -5.134 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.284 4.610 -3.276 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.905 3.917 -3.359 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.048 5.363 -2.083 1.00 0.00 H new ATOM 240 N GLN A 17 -0.703 -2.075 -5.363 1.00 0.00 N ATOM 241 CA GLN A 17 0.487 -2.840 -5.031 1.00 0.00 C ATOM 242 C GLN A 17 1.020 -2.422 -3.659 1.00 0.00 C ATOM 243 O GLN A 17 2.166 -2.713 -3.320 1.00 0.00 O ATOM 244 CB GLN A 17 1.560 -2.680 -6.109 1.00 0.00 C ATOM 245 CG GLN A 17 2.410 -3.947 -6.228 1.00 0.00 C ATOM 246 CD GLN A 17 3.704 -3.669 -6.997 1.00 0.00 C ATOM 247 OE1 GLN A 17 3.870 -2.641 -7.632 1.00 0.00 O ATOM 248 NE2 GLN A 17 4.608 -4.640 -6.903 1.00 0.00 N ATOM 0 H GLN A 17 -1.517 -2.638 -5.610 1.00 0.00 H new ATOM 0 HA GLN A 17 0.217 -3.895 -4.988 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.088 -2.463 -7.067 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.199 -1.830 -5.868 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.648 -4.325 -5.233 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.840 -4.725 -6.737 1.00 0.00 H new ATOM 0 HE21 GLN A 17 4.404 -5.475 -6.354 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.505 -4.549 -7.380 1.00 0.00 H new ATOM 257 N GLN A 18 0.164 -1.747 -2.907 1.00 0.00 N ATOM 258 CA GLN A 18 0.534 -1.286 -1.580 1.00 0.00 C ATOM 259 C GLN A 18 1.974 -0.767 -1.581 1.00 0.00 C ATOM 260 O GLN A 18 2.816 -1.259 -0.833 1.00 0.00 O ATOM 261 CB GLN A 18 0.353 -2.396 -0.543 1.00 0.00 C ATOM 262 CG GLN A 18 0.516 -1.852 0.878 1.00 0.00 C ATOM 263 CD GLN A 18 -0.381 -2.608 1.860 1.00 0.00 C ATOM 264 OE1 GLN A 18 -1.497 -2.210 2.153 1.00 0.00 O ATOM 265 NE2 GLN A 18 0.167 -3.716 2.351 1.00 0.00 N ATOM 0 H GLN A 18 -0.786 -1.508 -3.192 1.00 0.00 H new ATOM 0 HA GLN A 18 -0.128 -0.465 -1.304 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.635 -2.844 -0.653 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.083 -3.186 -0.720 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.557 -1.941 1.188 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.268 -0.791 0.896 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.106 -3.991 2.063 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.352 -4.290 3.015 1.00 0.00 H new ATOM 274 N HIS A 19 2.211 0.223 -2.430 1.00 0.00 N ATOM 275 CA HIS A 19 3.533 0.815 -2.539 1.00 0.00 C ATOM 276 C HIS A 19 4.524 -0.233 -3.051 1.00 0.00 C ATOM 277 O HIS A 19 4.886 -0.229 -4.227 1.00 0.00 O ATOM 278 CB HIS A 19 3.962 1.434 -1.208 1.00 0.00 C ATOM 279 CG HIS A 19 4.536 2.825 -1.334 1.00 0.00 C ATOM 280 ND1 HIS A 19 5.756 3.186 -0.791 1.00 0.00 N ATOM 281 CD2 HIS A 19 4.042 3.940 -1.948 1.00 0.00 C ATOM 282 CE1 HIS A 19 5.978 4.462 -1.070 1.00 0.00 C ATOM 283 NE2 HIS A 19 4.914 4.928 -1.787 1.00 0.00 N ATOM 0 H HIS A 19 1.509 0.630 -3.049 1.00 0.00 H new ATOM 0 HA HIS A 19 3.512 1.630 -3.263 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.101 1.466 -0.540 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.704 0.787 -0.741 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.102 4.007 -2.475 1.00 0.00 H new ATOM 0 HE1 HIS A 19 6.848 5.033 -0.781 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.807 5.879 -2.141 1.00 0.00 H new ATOM 291 N GLY A 20 4.934 -1.107 -2.143 1.00 0.00 N ATOM 292 CA GLY A 20 5.875 -2.159 -2.489 1.00 0.00 C ATOM 293 C GLY A 20 6.463 -2.804 -1.232 1.00 0.00 C ATOM 294 O GLY A 20 6.219 -3.978 -0.962 1.00 0.00 O ATOM 0 H GLY A 20 4.632 -1.108 -1.169 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.373 -2.917 -3.090 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.678 -1.747 -3.100 1.00 0.00 H new ATOM 298 N ARG A 21 7.225 -2.006 -0.498 1.00 0.00 N ATOM 299 CA ARG A 21 7.848 -2.485 0.725 1.00 0.00 C ATOM 300 C ARG A 21 8.806 -3.637 0.415 1.00 0.00 C ATOM 301 O ARG A 21 8.386 -4.686 -0.072 1.00 0.00 O ATOM 302 CB ARG A 21 6.797 -2.961 1.729 1.00 0.00 C ATOM 303 CG ARG A 21 6.833 -2.113 3.003 1.00 0.00 C ATOM 304 CD ARG A 21 7.632 -2.812 4.104 1.00 0.00 C ATOM 305 NE ARG A 21 8.890 -2.076 4.361 1.00 0.00 N ATOM 306 CZ ARG A 21 9.754 -2.377 5.353 1.00 0.00 C ATOM 307 NH1 ARG A 21 9.503 -3.404 6.192 1.00 0.00 N ATOM 308 NH2 ARG A 21 10.849 -1.652 5.491 1.00 0.00 N ATOM 0 H ARG A 21 7.425 -1.032 -0.726 1.00 0.00 H new ATOM 0 HA ARG A 21 8.402 -1.654 1.163 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.806 -2.905 1.278 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.975 -4.007 1.979 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.279 -1.142 2.786 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.816 -1.927 3.349 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.039 -2.865 5.017 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.855 -3.837 3.808 1.00 0.00 H new ATOM 0 HE ARG A 21 9.118 -1.292 3.750 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.655 -3.959 6.079 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.161 -3.625 6.939 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.032 -0.877 4.853 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.512 -1.866 6.236 1.00 0.00 H new ATOM 321 N ALA A 22 10.076 -3.403 0.712 1.00 0.00 N ATOM 322 CA ALA A 22 11.098 -4.409 0.472 1.00 0.00 C ATOM 323 C ALA A 22 11.846 -4.692 1.776 1.00 0.00 C ATOM 324 O ALA A 22 12.090 -3.782 2.566 1.00 0.00 O ATOM 325 CB ALA A 22 12.031 -3.932 -0.643 1.00 0.00 C ATOM 0 H ALA A 22 10.421 -2.532 1.116 1.00 0.00 H new ATOM 0 HA ALA A 22 10.646 -5.344 0.142 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.797 -4.686 -0.823 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.456 -3.773 -1.555 1.00 0.00 H new ATOM 0 HB3 ALA A 22 12.505 -2.997 -0.346 1.00 0.00 H new ATOM 331 N LEU A 23 12.188 -5.959 1.962 1.00 0.00 N ATOM 332 CA LEU A 23 12.902 -6.374 3.158 1.00 0.00 C ATOM 333 C LEU A 23 13.919 -7.455 2.789 1.00 0.00 C ATOM 334 O LEU A 23 13.587 -8.640 2.758 1.00 0.00 O ATOM 335 CB LEU A 23 11.918 -6.801 4.248 1.00 0.00 C ATOM 336 CG LEU A 23 11.162 -8.106 3.996 1.00 0.00 C ATOM 337 CD1 LEU A 23 11.731 -9.243 4.847 1.00 0.00 C ATOM 338 CD2 LEU A 23 9.659 -7.922 4.217 1.00 0.00 C ATOM 0 H LEU A 23 11.984 -6.712 1.304 1.00 0.00 H new ATOM 0 HA LEU A 23 13.462 -5.538 3.577 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.465 -6.897 5.186 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.189 -6.002 4.384 1.00 0.00 H new ATOM 0 HG LEU A 23 11.302 -8.384 2.951 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.175 -10.159 4.648 1.00 0.00 H new ATOM 0 HD12 LEU A 23 12.781 -9.394 4.597 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.643 -8.987 5.903 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.146 -8.865 4.031 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.478 -7.607 5.245 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.281 -7.162 3.533 1.00 0.00 H new HETATM 350 N NH2 A 224 15.137 -7.010 2.519 1.00 0.00 N TER 353 NH2 A 224