USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 169 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.228 K(o=-0.23,f=-1.7!) USER MOD Single : A 9 GLN : amide:sc= -0.233 X(o=-0.23,f=-0.24) USER MOD Single : A 12 SER OG : rot 17:sc= 1.1 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.004) USER MOD Single : A 19 THR OG1 : rot 35:sc= 0.459 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 2.516 -1.428 -1.570 1.00 0.00 C ATOM 4 O LYS A 1 3.710 -1.717 -1.614 1.00 0.00 O ATOM 5 CB LYS A 1 3.229 1.001 -1.176 1.00 0.00 C ATOM 6 CG LYS A 1 2.944 2.228 -2.045 1.00 0.00 C ATOM 7 CD LYS A 1 4.186 3.112 -2.169 1.00 0.00 C ATOM 8 CE LYS A 1 3.835 4.467 -2.786 1.00 0.00 C ATOM 9 NZ LYS A 1 4.140 5.563 -1.839 1.00 0.00 N ATOM 0 H1 LYS A 1 1.023 0.970 0.223 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.488 -0.610 -0.098 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.928 -0.360 0.767 1.00 0.00 H new ATOM 0 HA LYS A 1 1.441 0.333 -2.068 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.385 1.311 -0.143 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.150 0.522 -1.508 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.620 1.909 -3.036 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.126 2.803 -1.612 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.631 3.261 -1.185 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.933 2.611 -2.784 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.397 4.609 -3.709 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.778 4.490 -3.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.896 6.476 -2.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.585 5.434 -0.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.154 5.550 -1.608 1.00 0.00 H new ATOM 23 N LYS A 2 1.528 -2.284 -1.788 1.00 0.00 N ATOM 24 CA LYS A 2 1.800 -3.675 -2.107 1.00 0.00 C ATOM 25 C LYS A 2 0.480 -4.400 -2.376 1.00 0.00 C ATOM 26 O LYS A 2 -0.162 -4.893 -1.450 1.00 0.00 O ATOM 27 CB LYS A 2 2.644 -4.322 -1.007 1.00 0.00 C ATOM 28 CG LYS A 2 2.861 -5.811 -1.286 1.00 0.00 C ATOM 29 CD LYS A 2 3.800 -6.432 -0.250 1.00 0.00 C ATOM 30 CE LYS A 2 3.035 -7.353 0.702 1.00 0.00 C ATOM 31 NZ LYS A 2 3.292 -6.974 2.109 1.00 0.00 N ATOM 0 H LYS A 2 0.538 -2.041 -1.750 1.00 0.00 H new ATOM 0 HA LYS A 2 2.395 -3.747 -3.017 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.608 -3.817 -0.939 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.150 -4.197 -0.044 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.903 -6.331 -1.271 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.279 -5.940 -2.284 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.583 -6.996 -0.756 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.292 -5.643 0.319 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.967 -7.295 0.493 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.336 -8.387 0.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.765 -7.609 2.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.310 -7.052 2.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.982 -5.994 2.267 1.00 0.00 H new ATOM 45 N ALA A 3 0.114 -4.443 -3.649 1.00 0.00 N ATOM 46 CA ALA A 3 -1.118 -5.099 -4.051 1.00 0.00 C ATOM 47 C ALA A 3 -0.782 -6.387 -4.805 1.00 0.00 C ATOM 48 O ALA A 3 0.009 -6.372 -5.746 1.00 0.00 O ATOM 49 CB ALA A 3 -1.960 -4.135 -4.891 1.00 0.00 C ATOM 0 H ALA A 3 0.649 -4.034 -4.415 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.710 -5.372 -3.177 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.884 -4.627 -5.193 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.196 -3.249 -4.301 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.399 -3.841 -5.778 1.00 0.00 H new ATOM 55 N VAL A 4 -1.400 -7.473 -4.363 1.00 0.00 N ATOM 56 CA VAL A 4 -1.177 -8.767 -4.984 1.00 0.00 C ATOM 57 C VAL A 4 -2.199 -8.974 -6.103 1.00 0.00 C ATOM 58 O VAL A 4 -3.092 -8.150 -6.294 1.00 0.00 O ATOM 59 CB VAL A 4 -1.218 -9.870 -3.924 1.00 0.00 C ATOM 60 CG1 VAL A 4 -2.647 -10.097 -3.425 1.00 0.00 C ATOM 61 CG2 VAL A 4 -0.611 -11.168 -4.460 1.00 0.00 C ATOM 0 H VAL A 4 -2.055 -7.483 -3.582 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.187 -8.808 -5.438 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.615 -9.544 -3.077 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.649 -10.886 -2.673 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.030 -9.176 -2.986 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.282 -10.392 -4.261 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.653 -11.935 -3.687 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.174 -11.500 -5.332 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.427 -10.994 -4.743 1.00 0.00 H new ATOM 71 N ILE A 5 -2.034 -10.080 -6.814 1.00 0.00 N ATOM 72 CA ILE A 5 -2.931 -10.406 -7.909 1.00 0.00 C ATOM 73 C ILE A 5 -2.983 -11.925 -8.085 1.00 0.00 C ATOM 74 O ILE A 5 -1.945 -12.578 -8.182 1.00 0.00 O ATOM 75 CB ILE A 5 -2.524 -9.654 -9.178 1.00 0.00 C ATOM 76 CG1 ILE A 5 -1.863 -8.317 -8.834 1.00 0.00 C ATOM 77 CG2 ILE A 5 -3.718 -9.478 -10.118 1.00 0.00 C ATOM 78 CD1 ILE A 5 -1.321 -7.635 -10.091 1.00 0.00 C ATOM 0 H ILE A 5 -1.292 -10.761 -6.653 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.945 -10.076 -7.682 1.00 0.00 H new ATOM 0 HB ILE A 5 -1.783 -10.253 -9.708 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -2.586 -7.665 -8.345 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.051 -8.480 -8.125 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.401 -8.941 -11.012 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.105 -10.457 -10.401 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.499 -8.911 -9.612 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.856 -6.687 -9.819 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.580 -8.280 -10.564 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.140 -7.451 -10.787 1.00 0.00 H new ATOM 90 N ASN A 6 -4.202 -12.444 -8.121 1.00 0.00 N ATOM 91 CA ASN A 6 -4.403 -13.874 -8.284 1.00 0.00 C ATOM 92 C ASN A 6 -5.313 -14.123 -9.488 1.00 0.00 C ATOM 93 O ASN A 6 -6.378 -13.517 -9.602 1.00 0.00 O ATOM 94 CB ASN A 6 -5.074 -14.479 -7.050 1.00 0.00 C ATOM 95 CG ASN A 6 -4.185 -15.547 -6.410 1.00 0.00 C ATOM 96 OD1 ASN A 6 -2.975 -15.562 -6.570 1.00 0.00 O ATOM 97 ND2 ASN A 6 -4.849 -16.438 -5.679 1.00 0.00 N ATOM 0 H ASN A 6 -5.061 -11.899 -8.040 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.427 -14.338 -8.428 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.284 -13.693 -6.324 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.031 -14.918 -7.331 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -4.345 -17.191 -5.211 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.862 -16.368 -5.586 1.00 0.00 H new ATOM 104 N GLY A 7 -4.861 -15.015 -10.357 1.00 0.00 N ATOM 105 CA GLY A 7 -5.622 -15.352 -11.548 1.00 0.00 C ATOM 106 C GLY A 7 -4.957 -14.781 -12.802 1.00 0.00 C ATOM 107 O GLY A 7 -4.606 -15.525 -13.717 1.00 0.00 O ATOM 0 H GLY A 7 -3.977 -15.515 -10.260 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.705 -16.435 -11.637 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.636 -14.961 -11.459 1.00 0.00 H new ATOM 111 N GLU A 8 -4.805 -13.464 -12.805 1.00 0.00 N ATOM 112 CA GLU A 8 -4.189 -12.785 -13.932 1.00 0.00 C ATOM 113 C GLU A 8 -2.946 -12.019 -13.475 1.00 0.00 C ATOM 114 O GLU A 8 -2.743 -11.815 -12.279 1.00 0.00 O ATOM 115 CB GLU A 8 -5.186 -11.851 -14.621 1.00 0.00 C ATOM 116 CG GLU A 8 -4.918 -11.776 -16.125 1.00 0.00 C ATOM 117 CD GLU A 8 -6.108 -12.315 -16.922 1.00 0.00 C ATOM 118 OE1 GLU A 8 -6.389 -13.522 -16.876 1.00 0.00 O ATOM 119 OE2 GLU A 8 -6.752 -11.431 -17.605 1.00 0.00 O ATOM 0 H GLU A 8 -5.098 -12.850 -12.045 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.882 -13.536 -14.660 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.202 -12.205 -14.446 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.117 -10.854 -14.186 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.722 -10.743 -16.412 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.024 -12.350 -16.368 1.00 0.00 H new ATOM 127 N GLN A 9 -2.147 -11.614 -14.451 1.00 0.00 N ATOM 128 CA GLN A 9 -0.930 -10.875 -14.164 1.00 0.00 C ATOM 129 C GLN A 9 -0.299 -10.367 -15.462 1.00 0.00 C ATOM 130 O GLN A 9 -0.034 -11.148 -16.375 1.00 0.00 O ATOM 131 CB GLN A 9 0.059 -11.733 -13.373 1.00 0.00 C ATOM 132 CG GLN A 9 1.502 -11.314 -13.662 1.00 0.00 C ATOM 133 CD GLN A 9 2.471 -11.966 -12.672 1.00 0.00 C ATOM 134 OE1 GLN A 9 2.887 -11.373 -11.690 1.00 0.00 O ATOM 135 NE2 GLN A 9 2.804 -13.215 -12.985 1.00 0.00 N ATOM 0 H GLN A 9 -2.319 -11.784 -15.442 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.188 -10.014 -13.547 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.144 -11.638 -12.306 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -0.077 -12.783 -13.632 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.770 -11.598 -14.680 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.589 -10.229 -13.601 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.418 -13.651 -13.823 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.445 -13.737 -12.387 1.00 0.00 H new ATOM 144 N ILE A 10 -0.075 -9.062 -15.503 1.00 0.00 N ATOM 145 CA ILE A 10 0.520 -8.441 -16.674 1.00 0.00 C ATOM 146 C ILE A 10 1.955 -8.020 -16.349 1.00 0.00 C ATOM 147 O ILE A 10 2.314 -6.854 -16.508 1.00 0.00 O ATOM 148 CB ILE A 10 -0.359 -7.293 -17.177 1.00 0.00 C ATOM 149 CG1 ILE A 10 -1.406 -6.906 -16.131 1.00 0.00 C ATOM 150 CG2 ILE A 10 -0.995 -7.640 -18.525 1.00 0.00 C ATOM 151 CD1 ILE A 10 -2.306 -5.781 -16.647 1.00 0.00 C ATOM 0 H ILE A 10 -0.295 -8.417 -14.744 1.00 0.00 H new ATOM 0 HA ILE A 10 0.575 -9.154 -17.497 1.00 0.00 H new ATOM 0 HB ILE A 10 0.275 -6.421 -17.336 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.013 -7.776 -15.879 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.909 -6.588 -15.214 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.614 -6.808 -18.860 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.212 -7.828 -19.259 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.613 -8.532 -18.417 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.041 -5.525 -15.884 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.699 -4.905 -16.875 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.820 -6.111 -17.550 1.00 0.00 H new ATOM 163 N ARG A 11 2.735 -8.991 -15.900 1.00 0.00 N ATOM 164 CA ARG A 11 4.122 -8.736 -15.551 1.00 0.00 C ATOM 165 C ARG A 11 5.018 -8.902 -16.781 1.00 0.00 C ATOM 166 O ARG A 11 6.136 -9.404 -16.676 1.00 0.00 O ATOM 167 CB ARG A 11 4.598 -9.687 -14.451 1.00 0.00 C ATOM 168 CG ARG A 11 5.822 -9.121 -13.729 1.00 0.00 C ATOM 169 CD ARG A 11 7.015 -10.072 -13.846 1.00 0.00 C ATOM 170 NE ARG A 11 6.887 -11.169 -12.861 1.00 0.00 N ATOM 171 CZ ARG A 11 7.919 -11.892 -12.404 1.00 0.00 C ATOM 172 NH1 ARG A 11 9.160 -11.639 -12.840 1.00 0.00 N ATOM 173 NH2 ARG A 11 7.708 -12.869 -11.510 1.00 0.00 N ATOM 0 H ARG A 11 2.433 -9.957 -15.770 1.00 0.00 H new ATOM 0 HA ARG A 11 4.188 -7.712 -15.184 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.793 -9.852 -13.735 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.843 -10.657 -14.885 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.082 -8.151 -14.153 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.585 -8.956 -12.678 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.066 -10.482 -14.855 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.943 -9.527 -13.676 1.00 0.00 H new ATOM 0 HE ARG A 11 5.956 -11.389 -12.508 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.320 -10.896 -13.520 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.945 -12.189 -12.492 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.763 -13.061 -11.178 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.493 -13.420 -11.162 1.00 0.00 H new ATOM 187 N SER A 12 4.493 -8.471 -17.918 1.00 0.00 N ATOM 188 CA SER A 12 5.231 -8.566 -19.166 1.00 0.00 C ATOM 189 C SER A 12 5.957 -7.248 -19.446 1.00 0.00 C ATOM 190 O SER A 12 5.322 -6.235 -19.735 1.00 0.00 O ATOM 191 CB SER A 12 4.302 -8.917 -20.330 1.00 0.00 C ATOM 192 OG SER A 12 3.488 -7.813 -20.716 1.00 0.00 O ATOM 0 H SER A 12 3.565 -8.055 -18.001 1.00 0.00 H new ATOM 0 HA SER A 12 5.966 -9.365 -19.069 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.897 -9.244 -21.183 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.665 -9.755 -20.046 1.00 0.00 H new ATOM 0 HG SER A 12 3.867 -6.985 -20.353 1.00 0.00 H new ATOM 198 N ILE A 13 7.277 -7.305 -19.351 1.00 0.00 N ATOM 199 CA ILE A 13 8.096 -6.129 -19.590 1.00 0.00 C ATOM 200 C ILE A 13 9.308 -6.521 -20.438 1.00 0.00 C ATOM 201 O ILE A 13 9.591 -5.885 -21.452 1.00 0.00 O ATOM 202 CB ILE A 13 8.464 -5.454 -18.267 1.00 0.00 C ATOM 203 CG1 ILE A 13 9.388 -4.257 -18.500 1.00 0.00 C ATOM 204 CG2 ILE A 13 9.067 -6.462 -17.286 1.00 0.00 C ATOM 205 CD1 ILE A 13 8.624 -2.939 -18.362 1.00 0.00 C ATOM 0 H ILE A 13 7.800 -8.147 -19.112 1.00 0.00 H new ATOM 0 HA ILE A 13 7.537 -5.384 -20.156 1.00 0.00 H new ATOM 0 HB ILE A 13 7.550 -5.071 -17.813 1.00 0.00 H new ATOM 0 HG12 ILE A 13 10.209 -4.282 -17.784 1.00 0.00 H new ATOM 0 HG13 ILE A 13 9.830 -4.323 -19.494 1.00 0.00 H new ATOM 0 HG21 ILE A 13 9.320 -5.956 -16.354 1.00 0.00 H new ATOM 0 HG22 ILE A 13 8.343 -7.252 -17.086 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.968 -6.897 -17.719 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.304 -2.105 -18.532 1.00 0.00 H new ATOM 0 HD12 ILE A 13 7.819 -2.907 -19.096 1.00 0.00 H new ATOM 0 HD13 ILE A 13 8.204 -2.865 -17.359 1.00 0.00 H new ATOM 217 N SER A 14 9.989 -7.565 -19.992 1.00 0.00 N ATOM 218 CA SER A 14 11.164 -8.049 -20.697 1.00 0.00 C ATOM 219 C SER A 14 10.741 -8.849 -21.931 1.00 0.00 C ATOM 220 O SER A 14 9.555 -9.106 -22.132 1.00 0.00 O ATOM 221 CB SER A 14 12.041 -8.907 -19.783 1.00 0.00 C ATOM 222 OG SER A 14 12.887 -8.113 -18.955 1.00 0.00 O ATOM 0 H SER A 14 9.750 -8.090 -19.151 1.00 0.00 H new ATOM 0 HA SER A 14 11.751 -7.187 -21.014 1.00 0.00 H new ATOM 0 HB2 SER A 14 11.407 -9.535 -19.157 1.00 0.00 H new ATOM 0 HB3 SER A 14 12.652 -9.576 -20.390 1.00 0.00 H new ATOM 0 HG SER A 14 13.429 -8.698 -18.385 1.00 0.00 H new ATOM 228 N ASP A 15 11.734 -9.221 -22.724 1.00 0.00 N ATOM 229 CA ASP A 15 11.480 -9.987 -23.933 1.00 0.00 C ATOM 230 C ASP A 15 10.573 -9.179 -24.862 1.00 0.00 C ATOM 231 O ASP A 15 9.919 -9.740 -25.740 1.00 0.00 O ATOM 232 CB ASP A 15 10.773 -11.305 -23.611 1.00 0.00 C ATOM 233 CG ASP A 15 11.613 -12.563 -23.842 1.00 0.00 C ATOM 234 OD1 ASP A 15 12.848 -12.536 -23.728 1.00 0.00 O ATOM 235 OD2 ASP A 15 10.940 -13.618 -24.157 1.00 0.00 O ATOM 0 H ASP A 15 12.717 -9.007 -22.554 1.00 0.00 H new ATOM 0 HA ASP A 15 12.439 -10.198 -24.406 1.00 0.00 H new ATOM 0 HB2 ASP A 15 10.456 -11.284 -22.568 1.00 0.00 H new ATOM 0 HB3 ASP A 15 9.870 -11.373 -24.217 1.00 0.00 H new ATOM 241 N LEU A 16 10.561 -7.873 -24.637 1.00 0.00 N ATOM 242 CA LEU A 16 9.745 -6.982 -25.444 1.00 0.00 C ATOM 243 C LEU A 16 9.780 -7.444 -26.902 1.00 0.00 C ATOM 244 O LEU A 16 8.740 -7.734 -27.490 1.00 0.00 O ATOM 245 CB LEU A 16 10.184 -5.529 -25.248 1.00 0.00 C ATOM 246 CG LEU A 16 9.281 -4.669 -24.363 1.00 0.00 C ATOM 247 CD1 LEU A 16 10.051 -3.480 -23.785 1.00 0.00 C ATOM 248 CD2 LEU A 16 8.029 -4.226 -25.123 1.00 0.00 C ATOM 0 H LEU A 16 11.103 -7.411 -23.907 1.00 0.00 H new ATOM 0 HA LEU A 16 8.704 -7.023 -25.122 1.00 0.00 H new ATOM 0 HB2 LEU A 16 11.186 -5.528 -24.820 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.255 -5.057 -26.228 1.00 0.00 H new ATOM 0 HG LEU A 16 8.949 -5.277 -23.522 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.386 -2.885 -23.160 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.885 -3.844 -23.184 1.00 0.00 H new ATOM 0 HD13 LEU A 16 10.432 -2.863 -24.599 1.00 0.00 H new ATOM 0 HD21 LEU A 16 7.404 -3.616 -24.471 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.321 -3.642 -25.996 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.469 -5.104 -25.445 1.00 0.00 H new ATOM 260 N HIS A 17 10.988 -7.498 -27.443 1.00 0.00 N ATOM 261 CA HIS A 17 11.173 -7.921 -28.821 1.00 0.00 C ATOM 262 C HIS A 17 11.785 -9.322 -28.851 1.00 0.00 C ATOM 263 O HIS A 17 12.526 -9.661 -29.772 1.00 0.00 O ATOM 264 CB HIS A 17 12.001 -6.895 -29.597 1.00 0.00 C ATOM 265 CG HIS A 17 11.200 -6.076 -30.581 1.00 0.00 C ATOM 266 ND1 HIS A 17 11.031 -6.448 -31.903 1.00 0.00 N ATOM 267 CD2 HIS A 17 10.524 -4.903 -30.421 1.00 0.00 C ATOM 268 CE1 HIS A 17 10.285 -5.532 -32.503 1.00 0.00 C ATOM 269 NE2 HIS A 17 9.973 -4.575 -31.583 1.00 0.00 N ATOM 0 H HIS A 17 11.849 -7.256 -26.952 1.00 0.00 H new ATOM 0 HA HIS A 17 10.206 -7.975 -29.321 1.00 0.00 H new ATOM 0 HB2 HIS A 17 12.484 -6.222 -28.888 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.794 -7.415 -30.134 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.449 -4.337 -29.504 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.978 -5.542 -33.538 1.00 0.00 H new ATOM 0 HE2 HIS A 17 9.409 -3.744 -31.759 1.00 0.00 H new ATOM 277 N GLN A 18 11.453 -10.100 -27.830 1.00 0.00 N ATOM 278 CA GLN A 18 11.961 -11.457 -27.728 1.00 0.00 C ATOM 279 C GLN A 18 10.822 -12.428 -27.408 1.00 0.00 C ATOM 280 O GLN A 18 10.093 -12.236 -26.436 1.00 0.00 O ATOM 281 CB GLN A 18 13.071 -11.550 -26.679 1.00 0.00 C ATOM 282 CG GLN A 18 14.397 -11.965 -27.319 1.00 0.00 C ATOM 283 CD GLN A 18 15.168 -10.744 -27.826 1.00 0.00 C ATOM 284 OE1 GLN A 18 15.238 -10.471 -29.013 1.00 0.00 O ATOM 285 NE2 GLN A 18 15.740 -10.028 -26.863 1.00 0.00 N ATOM 0 H GLN A 18 10.839 -9.816 -27.067 1.00 0.00 H new ATOM 0 HA GLN A 18 12.391 -11.736 -28.690 1.00 0.00 H new ATOM 0 HB2 GLN A 18 13.189 -10.587 -26.182 1.00 0.00 H new ATOM 0 HB3 GLN A 18 12.792 -12.272 -25.912 1.00 0.00 H new ATOM 0 HG2 GLN A 18 15.003 -12.505 -26.591 1.00 0.00 H new ATOM 0 HG3 GLN A 18 14.207 -12.649 -28.146 1.00 0.00 H new ATOM 0 HE21 GLN A 18 15.642 -10.313 -25.889 1.00 0.00 H new ATOM 0 HE22 GLN A 18 16.277 -9.194 -27.099 1.00 0.00 H new ATOM 294 N THR A 19 10.705 -13.449 -28.244 1.00 0.00 N ATOM 295 CA THR A 19 9.667 -14.449 -28.062 1.00 0.00 C ATOM 296 C THR A 19 9.499 -14.780 -26.578 1.00 0.00 C ATOM 297 O THR A 19 10.455 -15.178 -25.915 1.00 0.00 O ATOM 298 CB THR A 19 10.028 -15.665 -28.918 1.00 0.00 C ATOM 299 OG1 THR A 19 11.284 -16.094 -28.400 1.00 0.00 O ATOM 300 CG2 THR A 19 10.332 -15.290 -30.370 1.00 0.00 C ATOM 0 H THR A 19 11.312 -13.605 -29.049 1.00 0.00 H new ATOM 0 HA THR A 19 8.697 -14.077 -28.391 1.00 0.00 H new ATOM 0 HB THR A 19 9.208 -16.382 -28.893 1.00 0.00 H new ATOM 0 HG1 THR A 19 11.309 -15.940 -27.432 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.582 -16.189 -30.933 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.457 -14.815 -30.814 1.00 0.00 H new ATOM 0 HG23 THR A 19 11.174 -14.598 -30.398 1.00 0.00 H new ATOM 308 N LEU A 20 8.276 -14.602 -26.100 1.00 0.00 N ATOM 309 CA LEU A 20 7.970 -14.877 -24.707 1.00 0.00 C ATOM 310 C LEU A 20 8.359 -13.666 -23.856 1.00 0.00 C ATOM 311 O LEU A 20 7.705 -12.626 -23.915 1.00 0.00 O ATOM 312 CB LEU A 20 8.633 -16.181 -24.259 1.00 0.00 C ATOM 313 CG LEU A 20 7.731 -17.173 -23.522 1.00 0.00 C ATOM 314 CD1 LEU A 20 7.192 -16.566 -22.226 1.00 0.00 C ATOM 315 CD2 LEU A 20 6.607 -17.673 -24.432 1.00 0.00 C ATOM 0 H LEU A 20 7.486 -14.271 -26.653 1.00 0.00 H new ATOM 0 HA LEU A 20 6.899 -15.030 -24.576 1.00 0.00 H new ATOM 0 HB2 LEU A 20 9.043 -16.678 -25.138 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.474 -15.934 -23.611 1.00 0.00 H new ATOM 0 HG LEU A 20 8.331 -18.040 -23.246 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.554 -17.292 -21.722 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.025 -16.301 -21.575 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.613 -15.672 -22.456 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.981 -18.377 -23.884 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.002 -16.828 -24.760 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.037 -18.171 -25.301 1.00 0.00 H new TER 327 LEU A 20