USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 2 TYR OH : rot 30:sc= -1.84! USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 82:sc= -0.763 USER MOD Single : A 8 HIS : no HD1:sc= -0.0244 X(o=-0.024,f=-0.012) USER MOD Single : A 9 ASN : amide:sc= -0.686 K(o=-0.69,f=-1.6!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 170:sc= -0.749 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 23 N TYR A 2 0.534 -1.129 -1.744 1.00 4.42 N ATOM 24 CA TYR A 2 -0.265 -1.797 -2.764 1.00 23.11 C ATOM 25 C TYR A 2 -1.196 -0.810 -3.461 1.00 2.55 C ATOM 26 O TYR A 2 -2.338 -1.137 -3.780 1.00 11.13 O ATOM 27 CB TYR A 2 -1.080 -2.931 -2.141 1.00 32.24 C ATOM 28 CG TYR A 2 -1.127 -4.181 -2.990 1.00 25.31 C ATOM 29 CD1 TYR A 2 -1.583 -4.137 -4.301 1.00 72.05 C ATOM 30 CD2 TYR A 2 -0.715 -5.407 -2.481 1.00 2.32 C ATOM 31 CE1 TYR A 2 -1.628 -5.277 -5.081 1.00 51.41 C ATOM 32 CE2 TYR A 2 -0.755 -6.551 -3.254 1.00 22.05 C ATOM 33 CZ TYR A 2 -1.212 -6.481 -4.553 1.00 33.02 C ATOM 34 OH TYR A 2 -1.255 -7.619 -5.325 1.00 50.04 O ATOM 0 HA TYR A 2 0.415 -2.213 -3.507 1.00 23.11 H new ATOM 0 HB2 TYR A 2 -0.657 -3.179 -1.168 1.00 32.24 H new ATOM 0 HB3 TYR A 2 -2.098 -2.582 -1.966 1.00 32.24 H new ATOM 0 HD1 TYR A 2 -1.908 -3.195 -4.718 1.00 72.05 H new ATOM 0 HD2 TYR A 2 -0.357 -5.466 -1.464 1.00 2.32 H new ATOM 0 HE1 TYR A 2 -1.987 -5.225 -6.098 1.00 51.41 H new ATOM 0 HE2 TYR A 2 -0.430 -7.495 -2.843 1.00 22.05 H new ATOM 0 HH TYR A 2 -1.129 -7.380 -6.267 1.00 50.04 H new ATOM 44 N GLU A 3 -0.697 0.401 -3.693 1.00 70.43 N ATOM 45 CA GLU A 3 -1.484 1.437 -4.352 1.00 22.40 C ATOM 46 C GLU A 3 -0.803 1.904 -5.635 1.00 64.00 C ATOM 47 O GLU A 3 -1.406 1.896 -6.709 1.00 2.14 O ATOM 48 CB GLU A 3 -1.693 2.625 -3.411 1.00 34.21 C ATOM 49 CG GLU A 3 -2.476 2.277 -2.156 1.00 74.32 C ATOM 50 CD GLU A 3 -3.963 2.539 -2.304 1.00 45.32 C ATOM 51 OE1 GLU A 3 -4.457 2.522 -3.451 1.00 13.55 O ATOM 52 OE2 GLU A 3 -4.631 2.761 -1.273 1.00 3.43 O ATOM 0 H GLU A 3 0.247 0.688 -3.435 1.00 70.43 H new ATOM 0 HA GLU A 3 -2.454 1.012 -4.610 1.00 22.40 H new ATOM 0 HB2 GLU A 3 -0.721 3.025 -3.123 1.00 34.21 H new ATOM 0 HB3 GLU A 3 -2.217 3.416 -3.948 1.00 34.21 H new ATOM 0 HG2 GLU A 3 -2.318 1.226 -1.914 1.00 74.32 H new ATOM 0 HG3 GLU A 3 -2.090 2.858 -1.319 1.00 74.32 H new ATOM 59 N ILE A 4 0.457 2.311 -5.515 1.00 35.31 N ATOM 60 CA ILE A 4 1.220 2.781 -6.664 1.00 72.12 C ATOM 61 C ILE A 4 2.559 2.059 -6.767 1.00 70.15 C ATOM 62 O ILE A 4 3.409 2.417 -7.583 1.00 64.22 O ATOM 63 CB ILE A 4 1.472 4.298 -6.590 1.00 10.41 C ATOM 64 CG1 ILE A 4 0.201 5.028 -6.150 1.00 31.33 C ATOM 65 CG2 ILE A 4 1.951 4.822 -7.936 1.00 14.33 C ATOM 66 CD1 ILE A 4 -0.983 4.780 -7.058 1.00 40.41 C ATOM 0 H ILE A 4 0.970 2.324 -4.634 1.00 35.31 H new ATOM 0 HA ILE A 4 0.623 2.563 -7.550 1.00 72.12 H new ATOM 0 HB ILE A 4 2.251 4.486 -5.851 1.00 10.41 H new ATOM 0 HG12 ILE A 4 -0.056 4.716 -5.138 1.00 31.33 H new ATOM 0 HG13 ILE A 4 0.401 6.099 -6.112 1.00 31.33 H new ATOM 0 HG21 ILE A 4 2.125 5.896 -7.867 1.00 14.33 H new ATOM 0 HG22 ILE A 4 2.879 4.321 -8.212 1.00 14.33 H new ATOM 0 HG23 ILE A 4 1.193 4.625 -8.694 1.00 14.33 H new ATOM 0 HD11 ILE A 4 -1.848 5.328 -6.686 1.00 40.41 H new ATOM 0 HD12 ILE A 4 -0.745 5.119 -8.066 1.00 40.41 H new ATOM 0 HD13 ILE A 4 -1.210 3.714 -7.077 1.00 40.41 H new ATOM 78 N THR A 5 2.740 1.038 -5.936 1.00 23.33 N ATOM 79 CA THR A 5 3.975 0.264 -5.933 1.00 64.02 C ATOM 80 C THR A 5 3.763 -1.112 -6.553 1.00 62.42 C ATOM 81 O THR A 5 4.311 -1.420 -7.612 1.00 44.53 O ATOM 82 CB THR A 5 4.528 0.092 -4.506 1.00 35.25 C ATOM 83 OG1 THR A 5 5.103 1.322 -4.051 1.00 63.33 O ATOM 84 CG2 THR A 5 5.574 -1.011 -4.459 1.00 70.44 C ATOM 0 H THR A 5 2.046 0.727 -5.256 1.00 23.33 H new ATOM 0 HA THR A 5 4.698 0.821 -6.529 1.00 64.02 H new ATOM 0 HB THR A 5 3.702 -0.186 -3.852 1.00 35.25 H new ATOM 0 HG1 THR A 5 5.451 1.204 -3.142 1.00 63.33 H new ATOM 0 HG21 THR A 5 5.949 -1.113 -3.441 1.00 70.44 H new ATOM 0 HG22 THR A 5 5.125 -1.952 -4.776 1.00 70.44 H new ATOM 0 HG23 THR A 5 6.398 -0.759 -5.126 1.00 70.44 H new ATOM 92 N THR A 6 2.963 -1.940 -5.887 1.00 42.52 N ATOM 93 CA THR A 6 2.679 -3.284 -6.373 1.00 12.12 C ATOM 94 C THR A 6 1.408 -3.307 -7.214 1.00 72.21 C ATOM 95 O THR A 6 1.122 -4.292 -7.896 1.00 14.03 O ATOM 96 CB THR A 6 2.529 -4.282 -5.209 1.00 13.42 C ATOM 97 OG1 THR A 6 1.293 -4.051 -4.522 1.00 64.24 O ATOM 98 CG2 THR A 6 3.689 -4.153 -4.233 1.00 34.00 C ATOM 0 H THR A 6 2.501 -1.703 -5.009 1.00 42.52 H new ATOM 0 HA THR A 6 3.526 -3.582 -6.991 1.00 12.12 H new ATOM 0 HB THR A 6 2.532 -5.291 -5.621 1.00 13.42 H new ATOM 0 HG1 THR A 6 0.562 -4.488 -5.007 1.00 64.24 H new ATOM 0 HG21 THR A 6 3.561 -4.867 -3.420 1.00 34.00 H new ATOM 0 HG22 THR A 6 4.626 -4.357 -4.752 1.00 34.00 H new ATOM 0 HG23 THR A 6 3.712 -3.142 -3.827 1.00 34.00 H new ATOM 106 N ILE A 7 0.650 -2.217 -7.162 1.00 74.34 N ATOM 107 CA ILE A 7 -0.590 -2.113 -7.922 1.00 32.12 C ATOM 108 C ILE A 7 -0.321 -2.151 -9.422 1.00 44.32 C ATOM 109 O ILE A 7 -1.153 -2.615 -10.202 1.00 41.11 O ATOM 110 CB ILE A 7 -1.352 -0.819 -7.581 1.00 11.22 C ATOM 111 CG1 ILE A 7 -2.649 -1.145 -6.837 1.00 60.45 C ATOM 112 CG2 ILE A 7 -1.646 -0.028 -8.847 1.00 4.21 C ATOM 113 CD1 ILE A 7 -3.660 -1.886 -7.684 1.00 34.21 C ATOM 0 H ILE A 7 0.872 -1.394 -6.602 1.00 74.34 H new ATOM 0 HA ILE A 7 -1.203 -2.970 -7.644 1.00 32.12 H new ATOM 0 HB ILE A 7 -0.726 -0.208 -6.931 1.00 11.22 H new ATOM 0 HG12 ILE A 7 -2.413 -1.745 -5.958 1.00 60.45 H new ATOM 0 HG13 ILE A 7 -3.096 -0.218 -6.479 1.00 60.45 H new ATOM 0 HG21 ILE A 7 -2.185 0.884 -8.589 1.00 4.21 H new ATOM 0 HG22 ILE A 7 -0.709 0.231 -9.340 1.00 4.21 H new ATOM 0 HG23 ILE A 7 -2.255 -0.632 -9.520 1.00 4.21 H new ATOM 0 HD11 ILE A 7 -4.554 -2.084 -7.093 1.00 34.21 H new ATOM 0 HD12 ILE A 7 -3.924 -1.279 -8.550 1.00 34.21 H new ATOM 0 HD13 ILE A 7 -3.231 -2.830 -8.020 1.00 34.21 H new ATOM 125 N HIS A 8 0.849 -1.661 -9.820 1.00 42.53 N ATOM 126 CA HIS A 8 1.230 -1.640 -11.228 1.00 64.20 C ATOM 127 C HIS A 8 2.422 -2.558 -11.481 1.00 64.24 C ATOM 128 O HIS A 8 2.900 -2.674 -12.609 1.00 70.11 O ATOM 129 CB HIS A 8 1.567 -0.215 -11.666 1.00 44.24 C ATOM 130 CG HIS A 8 0.616 0.340 -12.681 1.00 41.53 C ATOM 131 ND1 HIS A 8 1.030 0.938 -13.853 1.00 61.53 N ATOM 132 CD2 HIS A 8 -0.737 0.385 -12.695 1.00 44.24 C ATOM 133 CE1 HIS A 8 -0.027 1.327 -14.544 1.00 2.15 C ATOM 134 NE2 HIS A 8 -1.111 1.003 -13.863 1.00 15.20 N ATOM 0 H HIS A 8 1.549 -1.273 -9.188 1.00 42.53 H new ATOM 0 HA HIS A 8 0.384 -2.001 -11.813 1.00 64.20 H new ATOM 0 HB2 HIS A 8 1.571 0.434 -10.790 1.00 44.24 H new ATOM 0 HB3 HIS A 8 2.576 -0.199 -12.079 1.00 44.24 H new ATOM 0 HD2 HIS A 8 -1.399 0.006 -11.930 1.00 44.24 H new ATOM 0 HE1 HIS A 8 -0.008 1.825 -15.502 1.00 2.15 H new ATOM 0 HE2 HIS A 8 -2.071 1.183 -14.157 1.00 15.20 H new ATOM 142 N ASN A 9 2.898 -3.208 -10.424 1.00 1.11 N ATOM 143 CA ASN A 9 4.035 -4.115 -10.532 1.00 3.41 C ATOM 144 C ASN A 9 3.587 -5.567 -10.402 1.00 23.14 C ATOM 145 O ASN A 9 4.128 -6.457 -11.060 1.00 53.43 O ATOM 146 CB ASN A 9 5.075 -3.792 -9.457 1.00 45.43 C ATOM 147 CG ASN A 9 5.782 -5.032 -8.945 1.00 41.13 C ATOM 148 OD1 ASN A 9 6.269 -5.850 -9.726 1.00 54.34 O ATOM 149 ND2 ASN A 9 5.841 -5.177 -7.627 1.00 2.04 N ATOM 0 H ASN A 9 2.514 -3.124 -9.483 1.00 1.11 H new ATOM 0 HA ASN A 9 4.484 -3.979 -11.516 1.00 3.41 H new ATOM 0 HB2 ASN A 9 5.811 -3.099 -9.864 1.00 45.43 H new ATOM 0 HB3 ASN A 9 4.587 -3.285 -8.624 1.00 45.43 H new ATOM 0 HD21 ASN A 9 6.304 -5.992 -7.224 1.00 2.04 H new ATOM 0 HD22 ASN A 9 5.424 -4.474 -7.017 1.00 2.04 H new ATOM 156 N LEU A 10 2.596 -5.800 -9.548 1.00 62.33 N ATOM 157 CA LEU A 10 2.074 -7.145 -9.331 1.00 71.03 C ATOM 158 C LEU A 10 0.728 -7.325 -10.026 1.00 61.25 C ATOM 159 O LEU A 10 0.146 -8.410 -10.004 1.00 1.14 O ATOM 160 CB LEU A 10 1.928 -7.421 -7.834 1.00 23.51 C ATOM 161 CG LEU A 10 1.223 -8.725 -7.457 1.00 42.04 C ATOM 162 CD1 LEU A 10 1.845 -9.901 -8.194 1.00 45.35 C ATOM 163 CD2 LEU A 10 1.279 -8.946 -5.953 1.00 21.31 C ATOM 0 H LEU A 10 2.138 -5.076 -8.995 1.00 62.33 H new ATOM 0 HA LEU A 10 2.781 -7.856 -9.758 1.00 71.03 H new ATOM 0 HB2 LEU A 10 2.922 -7.427 -7.387 1.00 23.51 H new ATOM 0 HB3 LEU A 10 1.381 -6.592 -7.384 1.00 23.51 H new ATOM 0 HG LEU A 10 0.177 -8.649 -7.754 1.00 42.04 H new ATOM 0 HD11 LEU A 10 1.330 -10.820 -7.913 1.00 45.35 H new ATOM 0 HD12 LEU A 10 1.752 -9.747 -9.269 1.00 45.35 H new ATOM 0 HD13 LEU A 10 2.899 -9.980 -7.929 1.00 45.35 H new ATOM 0 HD21 LEU A 10 0.773 -9.878 -5.703 1.00 21.31 H new ATOM 0 HD22 LEU A 10 2.319 -9.001 -5.632 1.00 21.31 H new ATOM 0 HD23 LEU A 10 0.785 -8.118 -5.445 1.00 21.31 H new ATOM 175 N PHE A 11 0.240 -6.256 -10.646 1.00 0.42 N ATOM 176 CA PHE A 11 -1.037 -6.296 -11.349 1.00 42.32 C ATOM 177 C PHE A 11 -0.857 -5.945 -12.823 1.00 40.52 C ATOM 178 O PHE A 11 -1.807 -5.997 -13.605 1.00 4.50 O ATOM 179 CB PHE A 11 -2.031 -5.330 -10.701 1.00 21.12 C ATOM 180 CG PHE A 11 -3.338 -5.972 -10.335 1.00 34.25 C ATOM 181 CD1 PHE A 11 -3.448 -6.749 -9.193 1.00 23.34 C ATOM 182 CD2 PHE A 11 -4.458 -5.798 -11.132 1.00 31.43 C ATOM 183 CE1 PHE A 11 -4.649 -7.342 -8.854 1.00 14.12 C ATOM 184 CE2 PHE A 11 -5.663 -6.388 -10.798 1.00 22.22 C ATOM 185 CZ PHE A 11 -5.759 -7.160 -9.657 1.00 24.24 C ATOM 0 H PHE A 11 0.710 -5.351 -10.676 1.00 0.42 H new ATOM 0 HA PHE A 11 -1.430 -7.310 -11.280 1.00 42.32 H new ATOM 0 HB2 PHE A 11 -1.580 -4.905 -9.804 1.00 21.12 H new ATOM 0 HB3 PHE A 11 -2.220 -4.503 -11.385 1.00 21.12 H new ATOM 0 HD1 PHE A 11 -2.585 -6.893 -8.560 1.00 23.34 H new ATOM 0 HD2 PHE A 11 -4.389 -5.194 -12.025 1.00 31.43 H new ATOM 0 HE1 PHE A 11 -4.720 -7.947 -7.962 1.00 14.12 H new ATOM 0 HE2 PHE A 11 -6.528 -6.245 -11.429 1.00 22.22 H new ATOM 0 HZ PHE A 11 -6.699 -7.621 -9.393 1.00 24.24 H new ATOM 195 N ARG A 12 0.368 -5.586 -13.195 1.00 33.42 N ATOM 196 CA ARG A 12 0.673 -5.225 -14.574 1.00 14.32 C ATOM 197 C ARG A 12 0.152 -6.284 -15.541 1.00 44.34 C ATOM 198 O ARG A 12 -0.264 -5.970 -16.657 1.00 62.50 O ATOM 199 CB ARG A 12 2.181 -5.049 -14.756 1.00 23.21 C ATOM 200 CG ARG A 12 3.006 -6.139 -14.090 1.00 51.14 C ATOM 201 CD ARG A 12 4.265 -6.448 -14.885 1.00 21.32 C ATOM 202 NE ARG A 12 4.008 -7.384 -15.976 1.00 52.02 N ATOM 203 CZ ARG A 12 3.888 -8.696 -15.806 1.00 55.14 C ATOM 204 NH1 ARG A 12 4.000 -9.224 -14.596 1.00 24.24 N ATOM 205 NH2 ARG A 12 3.653 -9.482 -16.849 1.00 64.42 N ATOM 0 H ARG A 12 1.165 -5.538 -12.560 1.00 33.42 H new ATOM 0 HA ARG A 12 0.175 -4.281 -14.795 1.00 14.32 H new ATOM 0 HB2 ARG A 12 2.410 -5.031 -15.821 1.00 23.21 H new ATOM 0 HB3 ARG A 12 2.477 -4.082 -14.350 1.00 23.21 H new ATOM 0 HG2 ARG A 12 3.278 -5.826 -13.082 1.00 51.14 H new ATOM 0 HG3 ARG A 12 2.405 -7.043 -13.992 1.00 51.14 H new ATOM 0 HD2 ARG A 12 4.674 -5.522 -15.290 1.00 21.32 H new ATOM 0 HD3 ARG A 12 5.020 -6.866 -14.219 1.00 21.32 H new ATOM 0 HE ARG A 12 3.916 -7.010 -16.920 1.00 52.02 H new ATOM 0 HH11 ARG A 12 4.179 -8.623 -13.792 1.00 24.24 H new ATOM 0 HH12 ARG A 12 3.907 -10.232 -14.469 1.00 24.24 H new ATOM 0 HH21 ARG A 12 3.564 -9.079 -17.782 1.00 64.42 H new ATOM 0 HH22 ARG A 12 3.561 -10.489 -16.718 1.00 64.42 H new ATOM 219 N LYS A 13 0.180 -7.539 -15.107 1.00 35.02 N ATOM 220 CA LYS A 13 -0.289 -8.645 -15.933 1.00 35.44 C ATOM 221 C LYS A 13 -1.782 -8.517 -16.218 1.00 14.22 C ATOM 222 O LYS A 13 -2.244 -8.827 -17.317 1.00 21.42 O ATOM 223 CB LYS A 13 -0.005 -9.981 -15.242 1.00 4.12 C ATOM 224 CG LYS A 13 -0.639 -10.102 -13.867 1.00 61.00 C ATOM 225 CD LYS A 13 -0.204 -11.376 -13.162 1.00 44.14 C ATOM 226 CE LYS A 13 -1.372 -12.328 -12.960 1.00 73.22 C ATOM 227 NZ LYS A 13 -1.512 -13.283 -14.094 1.00 72.23 N ATOM 0 H LYS A 13 0.523 -7.816 -14.187 1.00 35.02 H new ATOM 0 HA LYS A 13 0.249 -8.610 -16.881 1.00 35.44 H new ATOM 0 HB2 LYS A 13 -0.369 -10.792 -15.873 1.00 4.12 H new ATOM 0 HB3 LYS A 13 1.073 -10.110 -15.148 1.00 4.12 H new ATOM 0 HG2 LYS A 13 -0.364 -9.238 -13.262 1.00 61.00 H new ATOM 0 HG3 LYS A 13 -1.725 -10.091 -13.964 1.00 61.00 H new ATOM 0 HD2 LYS A 13 0.572 -11.870 -13.747 1.00 44.14 H new ATOM 0 HD3 LYS A 13 0.235 -11.127 -12.196 1.00 44.14 H new ATOM 0 HE2 LYS A 13 -1.232 -12.883 -12.033 1.00 73.22 H new ATOM 0 HE3 LYS A 13 -2.293 -11.755 -12.852 1.00 73.22 H new ATOM 0 HZ1 LYS A 13 -2.319 -13.915 -13.918 1.00 72.23 H new ATOM 0 HZ2 LYS A 13 -1.671 -12.754 -14.975 1.00 72.23 H new ATOM 0 HZ3 LYS A 13 -0.643 -13.848 -14.182 1.00 72.23 H new ATOM 241 N LEU A 14 -2.532 -8.056 -15.223 1.00 34.01 N ATOM 242 CA LEU A 14 -3.974 -7.885 -15.368 1.00 1.55 C ATOM 243 C LEU A 14 -4.302 -6.525 -15.976 1.00 12.34 C ATOM 244 O LEU A 14 -5.079 -6.428 -16.927 1.00 23.33 O ATOM 245 CB LEU A 14 -4.663 -8.028 -14.010 1.00 32.54 C ATOM 246 CG LEU A 14 -5.972 -8.819 -14.002 1.00 13.32 C ATOM 247 CD1 LEU A 14 -5.729 -10.250 -13.549 1.00 71.02 C ATOM 248 CD2 LEU A 14 -6.999 -8.141 -13.106 1.00 21.12 C ATOM 0 H LEU A 14 -2.166 -7.794 -14.308 1.00 34.01 H new ATOM 0 HA LEU A 14 -4.342 -8.661 -16.039 1.00 1.55 H new ATOM 0 HB2 LEU A 14 -3.968 -8.507 -13.321 1.00 32.54 H new ATOM 0 HB3 LEU A 14 -4.862 -7.030 -13.619 1.00 32.54 H new ATOM 0 HG LEU A 14 -6.365 -8.844 -15.018 1.00 13.32 H new ATOM 0 HD11 LEU A 14 -6.672 -10.797 -13.550 1.00 71.02 H new ATOM 0 HD12 LEU A 14 -5.029 -10.733 -14.230 1.00 71.02 H new ATOM 0 HD13 LEU A 14 -5.312 -10.247 -12.542 1.00 71.02 H new ATOM 0 HD21 LEU A 14 -7.924 -8.717 -13.112 1.00 21.12 H new ATOM 0 HD22 LEU A 14 -6.613 -8.085 -12.088 1.00 21.12 H new ATOM 0 HD23 LEU A 14 -7.196 -7.135 -13.475 1.00 21.12 H new ATOM 260 N THR A 15 -3.704 -5.474 -15.422 1.00 30.41 N ATOM 261 CA THR A 15 -3.932 -4.120 -15.910 1.00 24.12 C ATOM 262 C THR A 15 -3.758 -4.044 -17.422 1.00 72.24 C ATOM 263 O THR A 15 -4.514 -3.357 -18.110 1.00 45.33 O ATOM 264 CB THR A 15 -2.974 -3.115 -15.244 1.00 4.44 C ATOM 265 OG1 THR A 15 -1.647 -3.289 -15.754 1.00 73.42 O ATOM 266 CG2 THR A 15 -2.968 -3.292 -13.733 1.00 12.23 C ATOM 0 H THR A 15 -3.058 -5.535 -14.635 1.00 30.41 H new ATOM 0 HA THR A 15 -4.958 -3.859 -15.652 1.00 24.12 H new ATOM 0 HB THR A 15 -3.323 -2.108 -15.475 1.00 4.44 H new ATOM 0 HG1 THR A 15 -1.080 -2.549 -15.451 1.00 73.42 H new ATOM 0 HG21 THR A 15 -2.284 -2.571 -13.285 1.00 12.23 H new ATOM 0 HG22 THR A 15 -3.973 -3.129 -13.344 1.00 12.23 H new ATOM 0 HG23 THR A 15 -2.643 -4.303 -13.486 1.00 12.23 H new ATOM 274 N HIS A 16 -2.759 -4.755 -17.935 1.00 71.44 N ATOM 275 CA HIS A 16 -2.488 -4.769 -19.368 1.00 65.34 C ATOM 276 C HIS A 16 -3.394 -5.767 -20.083 1.00 50.35 C ATOM 277 O HIS A 16 -3.745 -5.577 -21.248 1.00 64.13 O ATOM 278 CB HIS A 16 -1.022 -5.118 -19.628 1.00 4.22 C ATOM 279 CG HIS A 16 -0.437 -4.407 -20.809 1.00 60.14 C ATOM 280 ND1 HIS A 16 0.393 -3.312 -20.694 1.00 64.31 N ATOM 281 CD2 HIS A 16 -0.566 -4.642 -22.136 1.00 45.23 C ATOM 282 CE1 HIS A 16 0.749 -2.903 -21.899 1.00 31.22 C ATOM 283 NE2 HIS A 16 0.181 -3.694 -22.792 1.00 12.53 N ATOM 0 H HIS A 16 -2.124 -5.329 -17.380 1.00 71.44 H new ATOM 0 HA HIS A 16 -2.692 -3.773 -19.761 1.00 65.34 H new ATOM 0 HB2 HIS A 16 -0.437 -4.875 -18.741 1.00 4.22 H new ATOM 0 HB3 HIS A 16 -0.935 -6.194 -19.782 1.00 4.22 H new ATOM 0 HD2 HIS A 16 -1.148 -5.428 -22.594 1.00 45.23 H new ATOM 0 HE1 HIS A 16 1.394 -2.065 -22.117 1.00 31.22 H new ATOM 0 HE2 HIS A 16 0.281 -3.614 -23.804 1.00 12.53 H new ATOM 291 N ARG A 17 -3.769 -6.829 -19.379 1.00 20.15 N ATOM 292 CA ARG A 17 -4.633 -7.857 -19.947 1.00 23.02 C ATOM 293 C ARG A 17 -6.097 -7.575 -19.626 1.00 15.15 C ATOM 294 O ARG A 17 -6.789 -6.888 -20.379 1.00 65.34 O ATOM 295 CB ARG A 17 -4.239 -9.236 -19.414 1.00 11.12 C ATOM 296 CG ARG A 17 -5.100 -10.366 -19.953 1.00 73.04 C ATOM 297 CD ARG A 17 -5.159 -10.345 -21.473 1.00 13.12 C ATOM 298 NE ARG A 17 -4.884 -11.658 -22.050 1.00 20.15 N ATOM 299 CZ ARG A 17 -5.766 -12.651 -22.069 1.00 64.55 C ATOM 300 NH1 ARG A 17 -6.973 -12.482 -21.548 1.00 4.41 N ATOM 301 NH2 ARG A 17 -5.441 -13.818 -22.613 1.00 4.25 N ATOM 0 H ARG A 17 -3.488 -7.001 -18.414 1.00 20.15 H new ATOM 0 HA ARG A 17 -4.508 -7.844 -21.030 1.00 23.02 H new ATOM 0 HB2 ARG A 17 -3.197 -9.431 -19.669 1.00 11.12 H new ATOM 0 HB3 ARG A 17 -4.304 -9.228 -18.326 1.00 11.12 H new ATOM 0 HG2 ARG A 17 -4.700 -11.322 -19.616 1.00 73.04 H new ATOM 0 HG3 ARG A 17 -6.108 -10.282 -19.547 1.00 73.04 H new ATOM 0 HD2 ARG A 17 -6.145 -10.008 -21.793 1.00 13.12 H new ATOM 0 HD3 ARG A 17 -4.436 -9.623 -21.854 1.00 13.12 H new ATOM 0 HE ARG A 17 -3.965 -11.821 -22.461 1.00 20.15 H new ATOM 0 HH11 ARG A 17 -7.227 -11.587 -21.130 1.00 4.41 H new ATOM 0 HH12 ARG A 17 -7.647 -13.247 -21.565 1.00 4.41 H new ATOM 0 HH21 ARG A 17 -4.514 -13.952 -23.016 1.00 4.25 H new ATOM 0 HH22 ARG A 17 -6.119 -14.580 -22.627 1.00 4.25 H new ATOM 315 N LEU A 18 -6.565 -8.109 -18.503 1.00 21.22 N ATOM 316 CA LEU A 18 -7.948 -7.916 -18.081 1.00 51.43 C ATOM 317 C LEU A 18 -8.012 -7.331 -16.674 1.00 43.51 C ATOM 318 O LEU A 18 -8.363 -8.022 -15.718 1.00 75.11 O ATOM 319 CB LEU A 18 -8.707 -9.243 -18.129 1.00 1.02 C ATOM 320 CG LEU A 18 -8.096 -10.394 -17.330 1.00 22.54 C ATOM 321 CD1 LEU A 18 -9.000 -10.777 -16.168 1.00 72.34 C ATOM 322 CD2 LEU A 18 -7.845 -11.595 -18.231 1.00 4.24 C ATOM 0 H LEU A 18 -6.007 -8.679 -17.868 1.00 21.22 H new ATOM 0 HA LEU A 18 -8.416 -7.212 -18.769 1.00 51.43 H new ATOM 0 HB2 LEU A 18 -9.720 -9.072 -17.766 1.00 1.02 H new ATOM 0 HB3 LEU A 18 -8.790 -9.554 -19.170 1.00 1.02 H new ATOM 0 HG LEU A 18 -7.140 -10.062 -16.925 1.00 22.54 H new ATOM 0 HD11 LEU A 18 -8.548 -11.598 -15.611 1.00 72.34 H new ATOM 0 HD12 LEU A 18 -9.129 -9.919 -15.509 1.00 72.34 H new ATOM 0 HD13 LEU A 18 -9.972 -11.089 -16.551 1.00 72.34 H new ATOM 0 HD21 LEU A 18 -7.410 -12.405 -17.645 1.00 4.24 H new ATOM 0 HD22 LEU A 18 -8.788 -11.927 -18.665 1.00 4.24 H new ATOM 0 HD23 LEU A 18 -7.157 -11.314 -19.029 1.00 4.24 H new ATOM 334 N PHE A 19 -7.671 -6.052 -16.555 1.00 11.43 N ATOM 335 CA PHE A 19 -7.691 -5.372 -15.264 1.00 64.44 C ATOM 336 C PHE A 19 -8.980 -5.680 -14.508 1.00 5.44 C ATOM 337 O PHE A 19 -8.960 -5.924 -13.301 1.00 73.42 O ATOM 338 CB PHE A 19 -7.547 -3.861 -15.457 1.00 61.42 C ATOM 339 CG PHE A 19 -7.145 -3.133 -14.207 1.00 14.04 C ATOM 340 CD1 PHE A 19 -6.124 -3.617 -13.405 1.00 13.23 C ATOM 341 CD2 PHE A 19 -7.789 -1.965 -13.833 1.00 15.44 C ATOM 342 CE1 PHE A 19 -5.752 -2.949 -12.253 1.00 51.33 C ATOM 343 CE2 PHE A 19 -7.421 -1.292 -12.683 1.00 34.03 C ATOM 344 CZ PHE A 19 -6.402 -1.785 -11.891 1.00 73.34 C ATOM 0 H PHE A 19 -7.378 -5.465 -17.336 1.00 11.43 H new ATOM 0 HA PHE A 19 -6.849 -5.737 -14.675 1.00 64.44 H new ATOM 0 HB2 PHE A 19 -6.806 -3.671 -16.233 1.00 61.42 H new ATOM 0 HB3 PHE A 19 -8.494 -3.457 -15.815 1.00 61.42 H new ATOM 0 HD1 PHE A 19 -5.613 -4.527 -13.683 1.00 13.23 H new ATOM 0 HD2 PHE A 19 -8.588 -1.576 -14.447 1.00 15.44 H new ATOM 0 HE1 PHE A 19 -4.954 -3.337 -11.637 1.00 51.33 H new ATOM 0 HE2 PHE A 19 -7.930 -0.381 -12.404 1.00 34.03 H new ATOM 0 HZ PHE A 19 -6.114 -1.262 -10.991 1.00 73.34 H new