USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 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 Set 1.1: A 2 ASN : amide:sc= 0.269 K(o=0.27,f=-4.2!) USER MOD Set 1.2: A 7 ASN : amide:sc=-0.00158 X(o=0.27,f=0.048) USER MOD Single : A 1 ARG N :NH3+ 156:sc= -0.0236 (180deg=-0.306) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 147:sc= 0 (180deg=-0.124) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -167:sc=-0.00962 (180deg=-0.15) USER MOD Single : A 16 THR OG1 : rot 94:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 15.938 -7.089 -2.492 1.00 0.00 N ATOM 2 CA ARG A 1 16.805 -5.906 -2.363 1.00 0.00 C ATOM 3 C ARG A 1 16.142 -4.681 -2.961 1.00 0.00 C ATOM 4 O ARG A 1 16.804 -3.769 -3.470 1.00 0.00 O ATOM 5 CB ARG A 1 18.157 -6.171 -3.014 1.00 0.00 C ATOM 6 CG ARG A 1 19.090 -6.976 -2.143 1.00 0.00 C ATOM 7 CD ARG A 1 20.324 -7.412 -2.899 1.00 0.00 C ATOM 8 NE ARG A 1 21.064 -6.281 -3.478 1.00 0.00 N ATOM 9 CZ ARG A 1 22.242 -6.373 -4.101 1.00 0.00 C ATOM 10 NH1 ARG A 1 22.852 -7.552 -4.214 1.00 0.00 N ATOM 11 NH2 ARG A 1 22.810 -5.290 -4.597 1.00 0.00 N ATOM 0 H1 ARG A 1 16.520 -7.950 -2.467 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.258 -7.108 -1.706 1.00 0.00 H new ATOM 0 H3 ARG A 1 15.423 -7.045 -3.394 1.00 0.00 H new ATOM 0 HA ARG A 1 16.967 -5.709 -1.303 1.00 0.00 H new ATOM 0 HB2 ARG A 1 18.002 -6.699 -3.955 1.00 0.00 H new ATOM 0 HB3 ARG A 1 18.629 -5.219 -3.257 1.00 0.00 H new ATOM 0 HG2 ARG A 1 19.384 -6.381 -1.278 1.00 0.00 H new ATOM 0 HG3 ARG A 1 18.567 -7.854 -1.763 1.00 0.00 H new ATOM 0 HD2 ARG A 1 20.981 -7.964 -2.227 1.00 0.00 H new ATOM 0 HD3 ARG A 1 20.034 -8.097 -3.696 1.00 0.00 H new ATOM 0 HE ARG A 1 20.645 -5.354 -3.398 1.00 0.00 H new ATOM 0 HH11 ARG A 1 22.420 -8.389 -3.824 1.00 0.00 H new ATOM 0 HH12 ARG A 1 23.751 -7.617 -4.691 1.00 0.00 H new ATOM 0 HH21 ARG A 1 22.350 -4.385 -4.504 1.00 0.00 H new ATOM 0 HH22 ARG A 1 23.710 -5.358 -5.073 1.00 0.00 H new ATOM 27 N ASN A 2 14.841 -4.630 -2.837 1.00 0.00 N ATOM 28 CA ASN A 2 14.059 -3.543 -3.372 1.00 0.00 C ATOM 29 C ASN A 2 13.511 -2.710 -2.238 1.00 0.00 C ATOM 30 O ASN A 2 12.753 -1.760 -2.461 1.00 0.00 O ATOM 31 CB ASN A 2 12.898 -4.063 -4.239 1.00 0.00 C ATOM 32 CG ASN A 2 11.874 -4.905 -3.471 1.00 0.00 C ATOM 33 OD1 ASN A 2 12.205 -5.604 -2.510 1.00 0.00 O ATOM 34 ND2 ASN A 2 10.642 -4.852 -3.891 1.00 0.00 N ATOM 0 H ASN A 2 14.291 -5.344 -2.360 1.00 0.00 H new ATOM 0 HA ASN A 2 14.707 -2.934 -4.002 1.00 0.00 H new ATOM 0 HB2 ASN A 2 12.388 -3.213 -4.692 1.00 0.00 H new ATOM 0 HB3 ASN A 2 13.306 -4.661 -5.054 1.00 0.00 H new ATOM 0 HD21 ASN A 2 9.919 -5.398 -3.422 1.00 0.00 H new ATOM 0 HD22 ASN A 2 10.400 -4.264 -4.689 1.00 0.00 H new ATOM 41 N LYS A 3 13.910 -3.058 -1.018 1.00 0.00 N ATOM 42 CA LYS A 3 13.446 -2.364 0.160 1.00 0.00 C ATOM 43 C LYS A 3 13.961 -0.925 0.145 1.00 0.00 C ATOM 44 O LYS A 3 15.163 -0.687 0.020 1.00 0.00 O ATOM 45 CB LYS A 3 13.934 -3.044 1.429 1.00 0.00 C ATOM 46 CG LYS A 3 13.313 -2.449 2.679 1.00 0.00 C ATOM 47 CD LYS A 3 14.197 -2.602 3.898 1.00 0.00 C ATOM 48 CE LYS A 3 15.501 -1.836 3.703 1.00 0.00 C ATOM 49 NZ LYS A 3 16.249 -1.684 4.953 1.00 0.00 N ATOM 0 H LYS A 3 14.558 -3.823 -0.828 1.00 0.00 H new ATOM 0 HA LYS A 3 12.356 -2.379 0.150 1.00 0.00 H new ATOM 0 HB2 LYS A 3 13.700 -4.108 1.381 1.00 0.00 H new ATOM 0 HB3 LYS A 3 15.019 -2.959 1.490 1.00 0.00 H new ATOM 0 HG2 LYS A 3 13.111 -1.391 2.512 1.00 0.00 H new ATOM 0 HG3 LYS A 3 12.353 -2.930 2.868 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.678 -2.231 4.782 1.00 0.00 H new ATOM 0 HD3 LYS A 3 14.409 -3.657 4.072 1.00 0.00 H new ATOM 0 HE2 LYS A 3 16.120 -2.357 2.973 1.00 0.00 H new ATOM 0 HE3 LYS A 3 15.283 -0.851 3.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 17.127 -1.157 4.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 15.670 -1.164 5.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 16.482 -2.623 5.335 1.00 0.00 H new ATOM 63 N LEU A 4 13.063 0.007 0.291 1.00 0.00 N ATOM 64 CA LEU A 4 13.374 1.411 0.237 1.00 0.00 C ATOM 65 C LEU A 4 12.203 2.145 0.836 1.00 0.00 C ATOM 66 O LEU A 4 11.130 1.552 1.001 1.00 0.00 O ATOM 67 CB LEU A 4 13.566 1.825 -1.237 1.00 0.00 C ATOM 68 CG LEU A 4 13.987 3.274 -1.526 1.00 0.00 C ATOM 69 CD1 LEU A 4 15.400 3.538 -1.042 1.00 0.00 C ATOM 70 CD2 LEU A 4 13.859 3.585 -3.007 1.00 0.00 C ATOM 0 H LEU A 4 12.075 -0.189 0.454 1.00 0.00 H new ATOM 0 HA LEU A 4 14.288 1.642 0.784 1.00 0.00 H new ATOM 0 HB2 LEU A 4 14.315 1.165 -1.675 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.629 1.637 -1.762 1.00 0.00 H new ATOM 0 HG LEU A 4 13.316 3.935 -0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 4 15.672 4.571 -1.259 1.00 0.00 H new ATOM 0 HD12 LEU A 4 15.454 3.367 0.033 1.00 0.00 H new ATOM 0 HD13 LEU A 4 16.091 2.866 -1.552 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.162 4.616 -3.190 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.500 2.912 -3.577 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.823 3.451 -3.319 1.00 0.00 H new ATOM 82 N ALA A 5 12.399 3.399 1.175 1.00 0.00 N ATOM 83 CA ALA A 5 11.349 4.246 1.709 1.00 0.00 C ATOM 84 C ALA A 5 10.189 4.349 0.733 1.00 0.00 C ATOM 85 O ALA A 5 9.030 4.253 1.107 1.00 0.00 O ATOM 86 CB ALA A 5 11.903 5.614 2.035 1.00 0.00 C ATOM 0 H ALA A 5 13.301 3.868 1.088 1.00 0.00 H new ATOM 0 HA ALA A 5 10.971 3.796 2.627 1.00 0.00 H new ATOM 0 HB1 ALA A 5 11.108 6.243 2.435 1.00 0.00 H new ATOM 0 HB2 ALA A 5 12.697 5.518 2.776 1.00 0.00 H new ATOM 0 HB3 ALA A 5 12.304 6.069 1.130 1.00 0.00 H new ATOM 92 N TYR A 6 10.511 4.480 -0.521 1.00 0.00 N ATOM 93 CA TYR A 6 9.486 4.555 -1.548 1.00 0.00 C ATOM 94 C TYR A 6 8.870 3.204 -1.845 1.00 0.00 C ATOM 95 O TYR A 6 7.810 3.122 -2.436 1.00 0.00 O ATOM 96 CB TYR A 6 9.958 5.259 -2.808 1.00 0.00 C ATOM 97 CG TYR A 6 10.032 6.755 -2.661 1.00 0.00 C ATOM 98 CD1 TYR A 6 11.131 7.380 -2.086 1.00 0.00 C ATOM 99 CD2 TYR A 6 8.985 7.544 -3.102 1.00 0.00 C ATOM 100 CE1 TYR A 6 11.174 8.755 -1.953 1.00 0.00 C ATOM 101 CE2 TYR A 6 9.020 8.907 -2.976 1.00 0.00 C ATOM 102 CZ TYR A 6 10.114 9.510 -2.406 1.00 0.00 C ATOM 103 OH TYR A 6 10.141 10.869 -2.276 1.00 0.00 O ATOM 0 H TYR A 6 11.469 4.538 -0.867 1.00 0.00 H new ATOM 0 HA TYR A 6 8.694 5.179 -1.134 1.00 0.00 H new ATOM 0 HB2 TYR A 6 10.942 4.879 -3.082 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.282 5.014 -3.628 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.962 6.784 -1.739 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.123 7.076 -3.554 1.00 0.00 H new ATOM 0 HE1 TYR A 6 12.029 9.233 -1.499 1.00 0.00 H new ATOM 0 HE2 TYR A 6 8.191 9.505 -3.323 1.00 0.00 H new ATOM 0 HH TYR A 6 9.318 11.250 -2.647 1.00 0.00 H new ATOM 113 N ASN A 7 9.540 2.158 -1.447 1.00 0.00 N ATOM 114 CA ASN A 7 8.991 0.827 -1.582 1.00 0.00 C ATOM 115 C ASN A 7 7.953 0.589 -0.502 1.00 0.00 C ATOM 116 O ASN A 7 6.800 0.384 -0.780 1.00 0.00 O ATOM 117 CB ASN A 7 10.098 -0.235 -1.520 1.00 0.00 C ATOM 118 CG ASN A 7 9.569 -1.665 -1.404 1.00 0.00 C ATOM 119 OD1 ASN A 7 9.325 -2.147 -0.304 1.00 0.00 O ATOM 120 ND2 ASN A 7 9.443 -2.359 -2.506 1.00 0.00 N ATOM 0 H ASN A 7 10.468 2.196 -1.026 1.00 0.00 H new ATOM 0 HA ASN A 7 8.511 0.744 -2.557 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.716 -0.157 -2.415 1.00 0.00 H new ATOM 0 HB3 ASN A 7 10.744 -0.025 -0.667 1.00 0.00 H new ATOM 0 HD21 ASN A 7 9.134 -3.330 -2.465 1.00 0.00 H new ATOM 0 HD22 ASN A 7 9.654 -1.929 -3.407 1.00 0.00 H new ATOM 127 N MET A 8 8.384 0.632 0.734 1.00 0.00 N ATOM 128 CA MET A 8 7.482 0.397 1.840 1.00 0.00 C ATOM 129 C MET A 8 6.605 1.591 2.199 1.00 0.00 C ATOM 130 O MET A 8 5.407 1.528 2.052 1.00 0.00 O ATOM 131 CB MET A 8 8.196 -0.214 3.061 1.00 0.00 C ATOM 132 CG MET A 8 7.307 -0.420 4.300 1.00 0.00 C ATOM 133 SD MET A 8 5.709 -1.223 3.954 1.00 0.00 S ATOM 134 CE MET A 8 6.189 -2.723 3.099 1.00 0.00 C ATOM 0 H MET A 8 9.349 0.826 1.002 1.00 0.00 H new ATOM 0 HA MET A 8 6.781 -0.356 1.479 1.00 0.00 H new ATOM 0 HB2 MET A 8 8.618 -1.176 2.772 1.00 0.00 H new ATOM 0 HB3 MET A 8 9.031 0.431 3.335 1.00 0.00 H new ATOM 0 HG2 MET A 8 7.852 -1.022 5.027 1.00 0.00 H new ATOM 0 HG3 MET A 8 7.120 0.549 4.763 1.00 0.00 H new ATOM 0 HE1 MET A 8 5.487 -3.521 3.342 1.00 0.00 H new ATOM 0 HE2 MET A 8 6.181 -2.547 2.023 1.00 0.00 H new ATOM 0 HE3 MET A 8 7.192 -3.015 3.411 1.00 0.00 H new ATOM 144 N GLY A 9 7.227 2.693 2.590 1.00 0.00 N ATOM 145 CA GLY A 9 6.487 3.842 3.112 1.00 0.00 C ATOM 146 C GLY A 9 5.586 4.496 2.094 1.00 0.00 C ATOM 147 O GLY A 9 4.438 4.854 2.401 1.00 0.00 O ATOM 0 H GLY A 9 8.239 2.820 2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.886 3.520 3.962 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.196 4.581 3.484 1.00 0.00 H new ATOM 151 N HIS A 10 6.081 4.646 0.889 1.00 0.00 N ATOM 152 CA HIS A 10 5.303 5.256 -0.170 1.00 0.00 C ATOM 153 C HIS A 10 4.138 4.353 -0.561 1.00 0.00 C ATOM 154 O HIS A 10 2.998 4.815 -0.672 1.00 0.00 O ATOM 155 CB HIS A 10 6.198 5.576 -1.354 1.00 0.00 C ATOM 156 CG HIS A 10 5.547 6.374 -2.402 1.00 0.00 C ATOM 157 ND1 HIS A 10 5.105 7.641 -2.195 1.00 0.00 N ATOM 158 CD2 HIS A 10 5.234 6.061 -3.668 1.00 0.00 C ATOM 159 CE1 HIS A 10 4.533 8.064 -3.294 1.00 0.00 C ATOM 160 NE2 HIS A 10 4.578 7.145 -4.240 1.00 0.00 N ATOM 0 H HIS A 10 7.019 4.355 0.614 1.00 0.00 H new ATOM 0 HA HIS A 10 4.879 6.195 0.187 1.00 0.00 H new ATOM 0 HB2 HIS A 10 7.076 6.113 -0.997 1.00 0.00 H new ATOM 0 HB3 HIS A 10 6.552 4.642 -1.791 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.454 5.125 -4.160 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.083 9.039 -3.411 1.00 0.00 H new ATOM 0 HE2 HIS A 10 4.210 7.215 -5.189 1.00 0.00 H new ATOM 168 N TYR A 11 4.400 3.062 -0.718 1.00 0.00 N ATOM 169 CA TYR A 11 3.331 2.130 -1.037 1.00 0.00 C ATOM 170 C TYR A 11 2.360 1.990 0.092 1.00 0.00 C ATOM 171 O TYR A 11 1.190 1.919 -0.152 1.00 0.00 O ATOM 172 CB TYR A 11 3.826 0.768 -1.470 1.00 0.00 C ATOM 173 CG TYR A 11 4.236 0.686 -2.914 1.00 0.00 C ATOM 174 CD1 TYR A 11 5.415 1.244 -3.360 1.00 0.00 C ATOM 175 CD2 TYR A 11 3.434 0.024 -3.827 1.00 0.00 C ATOM 176 CE1 TYR A 11 5.794 1.146 -4.674 1.00 0.00 C ATOM 177 CE2 TYR A 11 3.802 -0.078 -5.153 1.00 0.00 C ATOM 178 CZ TYR A 11 4.988 0.486 -5.571 1.00 0.00 C ATOM 179 OH TYR A 11 5.384 0.372 -6.880 1.00 0.00 O ATOM 0 H TYR A 11 5.326 2.644 -0.631 1.00 0.00 H new ATOM 0 HA TYR A 11 2.817 2.569 -1.892 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.676 0.489 -0.847 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.041 0.034 -1.286 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.051 1.768 -2.662 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.506 -0.419 -3.497 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.724 1.586 -5.004 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.167 -0.595 -5.857 1.00 0.00 H new ATOM 0 HH TYR A 11 4.705 -0.122 -7.385 1.00 0.00 H new ATOM 189 N ALA A 12 2.847 1.990 1.328 1.00 0.00 N ATOM 190 CA ALA A 12 1.987 1.885 2.509 1.00 0.00 C ATOM 191 C ALA A 12 0.955 2.984 2.504 1.00 0.00 C ATOM 192 O ALA A 12 -0.222 2.737 2.748 1.00 0.00 O ATOM 193 CB ALA A 12 2.807 1.943 3.791 1.00 0.00 C ATOM 0 H ALA A 12 3.842 2.062 1.543 1.00 0.00 H new ATOM 0 HA ALA A 12 1.480 0.921 2.472 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.143 1.863 4.652 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.520 1.118 3.805 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.346 2.889 3.836 1.00 0.00 H new ATOM 199 N GLY A 13 1.398 4.184 2.169 1.00 0.00 N ATOM 200 CA GLY A 13 0.506 5.301 2.076 1.00 0.00 C ATOM 201 C GLY A 13 -0.546 5.094 1.007 1.00 0.00 C ATOM 202 O GLY A 13 -1.741 5.211 1.268 1.00 0.00 O ATOM 0 H GLY A 13 2.373 4.398 1.959 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.020 5.459 3.039 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.076 6.204 1.855 1.00 0.00 H new ATOM 206 N LYS A 14 -0.112 4.690 -0.178 1.00 0.00 N ATOM 207 CA LYS A 14 -1.032 4.554 -1.300 1.00 0.00 C ATOM 208 C LYS A 14 -1.919 3.333 -1.155 1.00 0.00 C ATOM 209 O LYS A 14 -3.095 3.377 -1.483 1.00 0.00 O ATOM 210 CB LYS A 14 -0.335 4.543 -2.687 1.00 0.00 C ATOM 211 CG LYS A 14 0.091 5.907 -3.309 1.00 0.00 C ATOM 212 CD LYS A 14 1.366 6.533 -2.717 1.00 0.00 C ATOM 213 CE LYS A 14 1.173 7.210 -1.363 1.00 0.00 C ATOM 214 NZ LYS A 14 0.283 8.363 -1.427 1.00 0.00 N ATOM 0 H LYS A 14 0.858 4.453 -0.387 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.650 5.451 -1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.557 3.921 -2.606 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.005 4.050 -3.392 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.238 5.768 -4.380 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.730 6.614 -3.189 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.123 5.755 -2.615 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.756 7.266 -3.423 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.771 6.486 -0.654 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.143 7.527 -0.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.359 8.910 -0.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.552 8.965 -2.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.697 8.038 -1.550 1.00 0.00 H new ATOM 228 N ALA A 15 -1.358 2.263 -0.635 1.00 0.00 N ATOM 229 CA ALA A 15 -2.076 1.021 -0.470 1.00 0.00 C ATOM 230 C ALA A 15 -3.136 1.140 0.592 1.00 0.00 C ATOM 231 O ALA A 15 -4.180 0.545 0.479 1.00 0.00 O ATOM 232 CB ALA A 15 -1.137 -0.141 -0.158 1.00 0.00 C ATOM 0 H ALA A 15 -0.390 2.231 -0.315 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.564 0.808 -1.421 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.717 -1.056 -0.041 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.426 -0.264 -0.975 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.596 0.066 0.766 1.00 0.00 H new ATOM 238 N THR A 16 -2.877 1.909 1.611 1.00 0.00 N ATOM 239 CA THR A 16 -3.852 2.068 2.656 1.00 0.00 C ATOM 240 C THR A 16 -4.998 2.983 2.206 1.00 0.00 C ATOM 241 O THR A 16 -6.155 2.759 2.551 1.00 0.00 O ATOM 242 CB THR A 16 -3.229 2.563 3.971 1.00 0.00 C ATOM 243 OG1 THR A 16 -2.111 1.721 4.292 1.00 0.00 O ATOM 244 CG2 THR A 16 -4.235 2.449 5.099 1.00 0.00 C ATOM 0 H THR A 16 -2.010 2.431 1.742 1.00 0.00 H new ATOM 0 HA THR A 16 -4.264 1.079 2.857 1.00 0.00 H new ATOM 0 HB THR A 16 -2.922 3.602 3.852 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.289 2.120 3.938 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.784 2.802 6.026 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.111 3.055 4.868 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.535 1.408 5.215 1.00 0.00 H new ATOM 252 N ILE A 17 -4.697 4.015 1.447 1.00 0.00 N ATOM 253 CA ILE A 17 -5.768 4.841 0.962 1.00 0.00 C ATOM 254 C ILE A 17 -6.506 4.200 -0.227 1.00 0.00 C ATOM 255 O ILE A 17 -7.702 4.019 -0.173 1.00 0.00 O ATOM 256 CB ILE A 17 -5.352 6.325 0.677 1.00 0.00 C ATOM 257 CG1 ILE A 17 -6.565 7.139 0.194 1.00 0.00 C ATOM 258 CG2 ILE A 17 -4.197 6.419 -0.313 1.00 0.00 C ATOM 259 CD1 ILE A 17 -6.278 8.597 -0.098 1.00 0.00 C ATOM 0 H ILE A 17 -3.757 4.291 1.164 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.478 4.900 1.787 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.997 6.752 1.615 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.961 6.674 -0.709 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.347 7.082 0.951 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.944 7.466 -0.479 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.330 5.896 0.089 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.490 5.962 -1.258 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.192 9.088 -0.432 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.914 9.084 0.806 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.521 8.670 -0.879 1.00 0.00 H new ATOM 271 N PHE A 18 -5.786 3.848 -1.269 1.00 0.00 N ATOM 272 CA PHE A 18 -6.390 3.282 -2.464 1.00 0.00 C ATOM 273 C PHE A 18 -6.732 1.808 -2.330 1.00 0.00 C ATOM 274 O PHE A 18 -7.897 1.418 -2.419 1.00 0.00 O ATOM 275 CB PHE A 18 -5.535 3.547 -3.685 1.00 0.00 C ATOM 276 CG PHE A 18 -5.348 5.008 -3.943 1.00 0.00 C ATOM 277 CD1 PHE A 18 -6.436 5.815 -4.208 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.091 5.571 -3.925 1.00 0.00 C ATOM 279 CE1 PHE A 18 -6.276 7.166 -4.453 1.00 0.00 C ATOM 280 CE2 PHE A 18 -3.918 6.919 -4.168 1.00 0.00 C ATOM 281 CZ PHE A 18 -5.014 7.719 -4.431 1.00 0.00 C ATOM 0 H PHE A 18 -4.772 3.943 -1.316 1.00 0.00 H new ATOM 0 HA PHE A 18 -7.343 3.794 -2.595 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.561 3.077 -3.552 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.997 3.083 -4.556 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.426 5.385 -4.224 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.231 4.951 -3.718 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.136 7.785 -4.661 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.927 7.348 -4.153 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.882 8.774 -4.619 1.00 0.00 H new ATOM 291 N GLY A 19 -5.701 0.997 -2.126 1.00 0.00 N ATOM 292 CA GLY A 19 -5.839 -0.452 -2.030 1.00 0.00 C ATOM 293 C GLY A 19 -6.817 -0.889 -0.973 1.00 0.00 C ATOM 294 O GLY A 19 -7.672 -1.739 -1.218 1.00 0.00 O ATOM 0 H GLY A 19 -4.741 1.327 -2.022 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.159 -0.844 -2.995 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.864 -0.889 -1.816 1.00 0.00 H new ATOM 298 N LEU A 20 -6.688 -0.326 0.199 1.00 0.00 N ATOM 299 CA LEU A 20 -7.571 -0.660 1.282 1.00 0.00 C ATOM 300 C LEU A 20 -8.991 -0.180 0.998 1.00 0.00 C ATOM 301 O LEU A 20 -9.945 -0.814 1.422 1.00 0.00 O ATOM 302 CB LEU A 20 -7.099 -0.080 2.587 1.00 0.00 C ATOM 303 CG LEU A 20 -7.278 -0.980 3.785 1.00 0.00 C ATOM 304 CD1 LEU A 20 -6.172 -2.014 3.827 1.00 0.00 C ATOM 305 CD2 LEU A 20 -7.343 -0.184 5.062 1.00 0.00 C ATOM 0 H LEU A 20 -5.977 0.369 0.427 1.00 0.00 H new ATOM 0 HA LEU A 20 -7.568 -1.747 1.366 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.042 0.172 2.495 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -7.634 0.852 2.768 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.230 -1.502 3.688 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.310 -2.659 4.695 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.202 -2.616 2.919 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.207 -1.512 3.897 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.472 -0.861 5.907 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.418 0.380 5.187 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.185 0.506 5.018 1.00 0.00 H new ATOM 317 N ALA A 21 -9.139 0.927 0.246 1.00 0.00 N ATOM 318 CA ALA A 21 -10.461 1.439 -0.111 1.00 0.00 C ATOM 319 C ALA A 21 -11.156 0.472 -1.035 1.00 0.00 C ATOM 320 O ALA A 21 -12.371 0.413 -1.084 1.00 0.00 O ATOM 321 CB ALA A 21 -10.374 2.794 -0.769 1.00 0.00 C ATOM 0 H ALA A 21 -8.361 1.476 -0.120 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.034 1.546 0.810 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -11.376 3.142 -1.020 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.905 3.501 -0.085 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.778 2.719 -1.678 1.00 0.00 H new ATOM 327 N ALA A 22 -10.376 -0.292 -1.763 1.00 0.00 N ATOM 328 CA ALA A 22 -10.909 -1.299 -2.639 1.00 0.00 C ATOM 329 C ALA A 22 -11.553 -2.404 -1.822 1.00 0.00 C ATOM 330 O ALA A 22 -12.497 -3.031 -2.251 1.00 0.00 O ATOM 331 CB ALA A 22 -9.839 -1.862 -3.554 1.00 0.00 C ATOM 0 H ALA A 22 -9.358 -0.231 -1.762 1.00 0.00 H new ATOM 0 HA ALA A 22 -11.667 -0.836 -3.271 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -10.277 -2.621 -4.203 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.423 -1.060 -4.164 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.047 -2.311 -2.955 1.00 0.00 H new ATOM 337 N TRP A 23 -11.015 -2.649 -0.651 1.00 0.00 N ATOM 338 CA TRP A 23 -11.555 -3.671 0.199 1.00 0.00 C ATOM 339 C TRP A 23 -12.619 -3.125 1.148 1.00 0.00 C ATOM 340 O TRP A 23 -13.595 -3.781 1.437 1.00 0.00 O ATOM 341 CB TRP A 23 -10.452 -4.406 0.944 1.00 0.00 C ATOM 342 CG TRP A 23 -10.660 -5.883 0.872 1.00 0.00 C ATOM 343 CD1 TRP A 23 -10.641 -6.772 1.898 1.00 0.00 C ATOM 344 CD2 TRP A 23 -10.988 -6.635 -0.312 1.00 0.00 C ATOM 345 NE1 TRP A 23 -10.917 -8.035 1.425 1.00 0.00 N ATOM 346 CE2 TRP A 23 -11.136 -7.971 0.073 1.00 0.00 C ATOM 347 CE3 TRP A 23 -11.164 -6.297 -1.666 1.00 0.00 C ATOM 348 CZ2 TRP A 23 -11.455 -8.974 -0.840 1.00 0.00 C ATOM 349 CZ3 TRP A 23 -11.482 -7.280 -2.566 1.00 0.00 C ATOM 350 CH2 TRP A 23 -11.628 -8.607 -2.152 1.00 0.00 C ATOM 0 H TRP A 23 -10.208 -2.155 -0.271 1.00 0.00 H new ATOM 0 HA TRP A 23 -12.055 -4.396 -0.443 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -9.483 -4.149 0.516 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.435 -4.087 1.986 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -10.440 -6.525 2.930 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.953 -8.883 1.990 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -11.050 -5.274 -1.993 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -11.562 -10.002 -0.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.621 -7.027 -3.607 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -11.883 -9.362 -2.881 1.00 0.00 H new ATOM 361 N ALA A 24 -12.382 -1.953 1.672 1.00 0.00 N ATOM 362 CA ALA A 24 -13.324 -1.316 2.562 1.00 0.00 C ATOM 363 C ALA A 24 -14.522 -0.704 1.809 1.00 0.00 C ATOM 364 O ALA A 24 -15.653 -1.070 2.029 1.00 0.00 O ATOM 365 CB ALA A 24 -12.618 -0.266 3.414 1.00 0.00 C ATOM 0 H ALA A 24 -11.535 -1.412 1.497 1.00 0.00 H new ATOM 0 HA ALA A 24 -13.729 -2.088 3.216 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.339 0.207 4.081 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.836 -0.743 4.005 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -12.173 0.489 2.766 1.00 0.00 H new ATOM 371 N LEU A 25 -14.236 0.235 0.936 1.00 0.00 N ATOM 372 CA LEU A 25 -15.259 0.993 0.222 1.00 0.00 C ATOM 373 C LEU A 25 -15.834 0.267 -1.010 1.00 0.00 C ATOM 374 O LEU A 25 -16.988 0.471 -1.370 1.00 0.00 O ATOM 375 CB LEU A 25 -14.740 2.397 -0.191 1.00 0.00 C ATOM 376 CG LEU A 25 -14.530 3.459 0.924 1.00 0.00 C ATOM 377 CD1 LEU A 25 -13.413 3.090 1.886 1.00 0.00 C ATOM 378 CD2 LEU A 25 -14.262 4.821 0.309 1.00 0.00 C ATOM 0 H LEU A 25 -13.282 0.502 0.694 1.00 0.00 H new ATOM 0 HA LEU A 25 -16.077 1.099 0.934 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -13.789 2.262 -0.706 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -15.440 2.810 -0.917 1.00 0.00 H new ATOM 0 HG LEU A 25 -15.452 3.494 1.505 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.312 3.868 2.643 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.648 2.142 2.370 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.476 2.995 1.337 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -14.117 5.556 1.101 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.365 4.771 -0.309 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -15.111 5.115 -0.308 1.00 0.00 H new ATOM 390 N LEU A 26 -15.026 -0.540 -1.664 1.00 0.00 N ATOM 391 CA LEU A 26 -15.426 -1.153 -2.926 1.00 0.00 C ATOM 392 C LEU A 26 -15.940 -2.575 -2.764 1.00 0.00 C ATOM 393 O LEU A 26 -16.617 -3.101 -3.646 1.00 0.00 O ATOM 394 CB LEU A 26 -14.241 -1.129 -3.890 1.00 0.00 C ATOM 395 CG LEU A 26 -14.435 -1.793 -5.253 1.00 0.00 C ATOM 396 CD1 LEU A 26 -15.330 -0.971 -6.155 1.00 0.00 C ATOM 397 CD2 LEU A 26 -13.098 -2.113 -5.908 1.00 0.00 C ATOM 0 H LEU A 26 -14.089 -0.790 -1.349 1.00 0.00 H new ATOM 0 HA LEU A 26 -16.257 -0.570 -3.324 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.963 -0.088 -4.058 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.395 -1.609 -3.398 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.946 -2.741 -5.087 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.443 -1.477 -7.114 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -16.308 -0.854 -5.689 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.884 0.011 -6.313 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.270 -2.584 -6.876 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.532 -1.192 -6.049 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.533 -2.792 -5.269 1.00 0.00 H new ATOM 409 N ALA A 27 -15.648 -3.172 -1.670 1.00 0.00 N ATOM 410 CA ALA A 27 -15.996 -4.562 -1.474 1.00 0.00 C ATOM 411 C ALA A 27 -17.092 -4.755 -0.431 1.00 0.00 C ATOM 412 O ALA A 27 -16.770 -4.998 0.738 1.00 0.00 O ATOM 413 CB ALA A 27 -14.755 -5.371 -1.145 1.00 0.00 C ATOM 414 OXT ALA A 27 -18.278 -4.665 -0.793 1.00 0.00 O ATOM 0 H ALA A 27 -15.168 -2.734 -0.884 1.00 0.00 H new ATOM 0 HA ALA A 27 -16.412 -4.931 -2.411 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -15.030 -6.416 -1.000 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -14.042 -5.294 -1.966 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -14.300 -4.985 -0.233 1.00 0.00 H new TER 420 ALA A 27