USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 224 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 7 THR OG1 : rot 180:sc= -0.529 USER MOD Set 1.2: A 8 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 1 HIS N :NH3+ -129:sc= -2.27! (180deg=-2.23!) USER MOD Set 2.2: A 5 THR OG1 : rot 180:sc= -1.92! USER MOD Single : A 1 HIS : no HD1:sc= -1.52! K(o=-1.5!,f=0.25) USER MOD Single : A 11 SER OG : rot 133:sc= 1.25 USER MOD Single : A 12 SER OG : rot 82:sc= 0.838 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.281 K(o=-0.28,f=-4.3!) USER MOD Single : A 20 LYS NZ :NH3+ 138:sc= -3.39! (180deg=-8.63!) USER MOD Single : A 28 LYS NZ :NH3+ 155:sc= -2.61! (180deg=-4.03!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -18.021 7.138 3.956 1.00 0.00 N ATOM 2 CA HIS A 1 -19.304 6.355 4.017 1.00 0.00 C ATOM 3 C HIS A 1 -19.157 5.181 5.021 1.00 0.00 C ATOM 4 O HIS A 1 -18.258 4.392 4.823 1.00 0.00 O ATOM 5 CB HIS A 1 -19.635 5.793 2.609 1.00 0.00 C ATOM 6 CG HIS A 1 -19.759 6.914 1.590 1.00 0.00 C ATOM 7 ND1 HIS A 1 -19.981 6.703 0.341 1.00 0.00 N ATOM 8 CD2 HIS A 1 -19.684 8.293 1.691 1.00 0.00 C ATOM 9 CE1 HIS A 1 -20.040 7.834 -0.291 1.00 0.00 C ATOM 10 NE2 HIS A 1 -19.860 8.847 0.512 1.00 0.00 N ATOM 0 H1 HIS A 1 -18.225 8.149 4.089 1.00 0.00 H new ATOM 0 H2 HIS A 1 -17.379 6.812 4.707 1.00 0.00 H new ATOM 0 H3 HIS A 1 -17.571 6.995 3.030 1.00 0.00 H new ATOM 0 HA HIS A 1 -20.109 7.011 4.347 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -18.854 5.099 2.298 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -20.566 5.228 2.649 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -19.506 8.836 2.608 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -20.217 7.926 -1.352 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -19.857 9.840 0.278 1.00 0.00 H new ATOM 20 N ALA A 2 -20.024 5.146 6.011 1.00 0.00 N ATOM 21 CA ALA A 2 -20.112 4.124 7.132 1.00 0.00 C ATOM 22 C ALA A 2 -19.695 4.898 8.415 1.00 0.00 C ATOM 23 O ALA A 2 -19.965 6.081 8.489 1.00 0.00 O ATOM 24 CB ALA A 2 -19.145 2.924 6.862 1.00 0.00 C ATOM 0 H ALA A 2 -20.749 5.858 6.096 1.00 0.00 H new ATOM 0 HA ALA A 2 -21.111 3.697 7.222 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -19.223 2.203 7.676 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -19.417 2.442 5.923 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.120 3.290 6.798 1.00 0.00 H new ATOM 30 N GLU A 3 -19.064 4.274 9.366 1.00 0.00 N ATOM 31 CA GLU A 3 -18.634 4.992 10.624 1.00 0.00 C ATOM 32 C GLU A 3 -17.208 5.506 10.248 1.00 0.00 C ATOM 33 O GLU A 3 -16.183 5.235 10.835 1.00 0.00 O ATOM 34 CB GLU A 3 -18.680 3.918 11.728 1.00 0.00 C ATOM 35 CG GLU A 3 -19.030 4.561 13.109 1.00 0.00 C ATOM 36 CD GLU A 3 -19.296 3.476 14.150 1.00 0.00 C ATOM 37 OE1 GLU A 3 -20.211 2.715 13.885 1.00 0.00 O ATOM 38 OE2 GLU A 3 -18.576 3.482 15.128 1.00 0.00 O ATOM 0 H GLU A 3 -18.819 3.284 9.337 1.00 0.00 H new ATOM 0 HA GLU A 3 -19.231 5.832 10.980 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -19.422 3.161 11.475 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -17.717 3.412 11.790 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -18.209 5.197 13.439 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -19.907 5.200 13.008 1.00 0.00 H new ATOM 45 N GLY A 4 -17.260 6.279 9.193 1.00 0.00 N ATOM 46 CA GLY A 4 -16.083 6.946 8.523 1.00 0.00 C ATOM 47 C GLY A 4 -16.177 6.531 7.039 1.00 0.00 C ATOM 48 O GLY A 4 -17.219 6.683 6.419 1.00 0.00 O ATOM 0 H GLY A 4 -18.143 6.494 8.729 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.129 8.029 8.633 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.141 6.620 8.965 1.00 0.00 H new ATOM 52 N THR A 5 -15.126 6.030 6.460 1.00 0.00 N ATOM 53 CA THR A 5 -15.165 5.591 5.000 1.00 0.00 C ATOM 54 C THR A 5 -14.336 4.328 4.744 1.00 0.00 C ATOM 55 O THR A 5 -13.535 4.252 3.830 1.00 0.00 O ATOM 56 CB THR A 5 -14.664 6.764 4.104 1.00 0.00 C ATOM 57 OG1 THR A 5 -15.679 7.754 4.234 1.00 0.00 O ATOM 58 CG2 THR A 5 -14.815 6.536 2.607 1.00 0.00 C ATOM 0 H THR A 5 -14.226 5.896 6.921 1.00 0.00 H new ATOM 0 HA THR A 5 -16.196 5.340 4.750 1.00 0.00 H new ATOM 0 HB THR A 5 -13.630 6.953 4.394 1.00 0.00 H new ATOM 0 HG1 THR A 5 -15.441 8.539 3.697 1.00 0.00 H new ATOM 0 HG21 THR A 5 -14.440 7.405 2.067 1.00 0.00 H new ATOM 0 HG22 THR A 5 -14.246 5.653 2.314 1.00 0.00 H new ATOM 0 HG23 THR A 5 -15.867 6.386 2.366 1.00 0.00 H new ATOM 66 N PHE A 6 -14.567 3.358 5.588 1.00 0.00 N ATOM 67 CA PHE A 6 -13.881 2.009 5.553 1.00 0.00 C ATOM 68 C PHE A 6 -13.069 1.669 4.264 1.00 0.00 C ATOM 69 O PHE A 6 -11.896 1.356 4.321 1.00 0.00 O ATOM 70 CB PHE A 6 -14.991 0.950 5.817 1.00 0.00 C ATOM 71 CG PHE A 6 -15.733 1.186 7.155 1.00 0.00 C ATOM 72 CD1 PHE A 6 -15.305 2.074 8.132 1.00 0.00 C ATOM 73 CD2 PHE A 6 -16.887 0.467 7.390 1.00 0.00 C ATOM 74 CE1 PHE A 6 -16.015 2.230 9.304 1.00 0.00 C ATOM 75 CE2 PHE A 6 -17.597 0.622 8.564 1.00 0.00 C ATOM 76 CZ PHE A 6 -17.161 1.505 9.523 1.00 0.00 C ATOM 0 H PHE A 6 -15.242 3.443 6.348 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.103 2.017 6.316 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -15.710 0.971 4.998 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -14.545 -0.045 5.824 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -14.405 2.650 7.973 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -17.241 -0.228 6.643 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -15.668 2.926 10.054 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -18.497 0.048 8.729 1.00 0.00 H new ATOM 0 HZ PHE A 6 -17.715 1.628 10.442 1.00 0.00 H new ATOM 86 N THR A 7 -13.742 1.740 3.144 1.00 0.00 N ATOM 87 CA THR A 7 -13.133 1.455 1.772 1.00 0.00 C ATOM 88 C THR A 7 -11.662 1.856 1.654 1.00 0.00 C ATOM 89 O THR A 7 -10.814 1.117 1.210 1.00 0.00 O ATOM 90 CB THR A 7 -13.841 2.224 0.627 1.00 0.00 C ATOM 91 OG1 THR A 7 -13.648 3.598 0.935 1.00 0.00 O ATOM 92 CG2 THR A 7 -15.354 2.149 0.706 1.00 0.00 C ATOM 0 H THR A 7 -14.729 1.993 3.106 1.00 0.00 H new ATOM 0 HA THR A 7 -13.255 0.376 1.678 1.00 0.00 H new ATOM 0 HB THR A 7 -13.462 1.830 -0.316 1.00 0.00 H new ATOM 0 HG1 THR A 7 -14.072 4.150 0.246 1.00 0.00 H new ATOM 0 HG21 THR A 7 -15.790 2.707 -0.123 1.00 0.00 H new ATOM 0 HG22 THR A 7 -15.670 1.107 0.648 1.00 0.00 H new ATOM 0 HG23 THR A 7 -15.691 2.579 1.649 1.00 0.00 H new ATOM 100 N SER A 8 -11.440 3.056 2.091 1.00 0.00 N ATOM 101 CA SER A 8 -10.082 3.710 2.086 1.00 0.00 C ATOM 102 C SER A 8 -9.551 3.767 3.524 1.00 0.00 C ATOM 103 O SER A 8 -8.408 3.477 3.817 1.00 0.00 O ATOM 104 CB SER A 8 -10.237 5.122 1.509 1.00 0.00 C ATOM 105 OG SER A 8 -11.007 4.919 0.325 1.00 0.00 O ATOM 0 H SER A 8 -12.175 3.651 2.474 1.00 0.00 H new ATOM 0 HA SER A 8 -9.375 3.145 1.478 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.744 5.787 2.208 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.270 5.572 1.286 1.00 0.00 H new ATOM 0 HG SER A 8 -11.160 5.780 -0.117 1.00 0.00 H new ATOM 111 N ASP A 9 -10.450 4.158 4.375 1.00 0.00 N ATOM 112 CA ASP A 9 -10.252 4.313 5.856 1.00 0.00 C ATOM 113 C ASP A 9 -9.550 3.006 6.375 1.00 0.00 C ATOM 114 O ASP A 9 -8.337 2.905 6.459 1.00 0.00 O ATOM 115 CB ASP A 9 -11.724 4.603 6.180 1.00 0.00 C ATOM 116 CG ASP A 9 -12.199 4.584 7.592 1.00 0.00 C ATOM 117 OD1 ASP A 9 -12.035 3.530 8.160 1.00 0.00 O ATOM 118 OD2 ASP A 9 -12.710 5.618 7.958 1.00 0.00 O ATOM 0 H ASP A 9 -11.397 4.398 4.083 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.603 5.065 6.304 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.956 5.588 5.774 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -12.325 3.881 5.627 1.00 0.00 H new ATOM 123 N VAL A 10 -10.358 2.041 6.710 1.00 0.00 N ATOM 124 CA VAL A 10 -9.878 0.706 7.208 1.00 0.00 C ATOM 125 C VAL A 10 -8.651 0.270 6.378 1.00 0.00 C ATOM 126 O VAL A 10 -7.604 -0.046 6.912 1.00 0.00 O ATOM 127 CB VAL A 10 -11.065 -0.294 7.074 1.00 0.00 C ATOM 128 CG1 VAL A 10 -10.592 -1.733 7.348 1.00 0.00 C ATOM 129 CG2 VAL A 10 -12.099 0.021 8.169 1.00 0.00 C ATOM 0 H VAL A 10 -11.374 2.119 6.659 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.565 0.746 8.251 1.00 0.00 H new ATOM 0 HB VAL A 10 -11.475 -0.203 6.068 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.434 -2.418 7.250 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.818 -2.005 6.630 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -10.188 -1.797 8.358 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.937 -0.671 8.088 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.634 -0.084 9.149 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.459 1.042 8.046 1.00 0.00 H new ATOM 139 N SER A 11 -8.807 0.261 5.077 1.00 0.00 N ATOM 140 CA SER A 11 -7.661 -0.142 4.163 1.00 0.00 C ATOM 141 C SER A 11 -6.326 0.443 4.646 1.00 0.00 C ATOM 142 O SER A 11 -5.360 -0.265 4.824 1.00 0.00 O ATOM 143 CB SER A 11 -7.913 0.342 2.731 1.00 0.00 C ATOM 144 OG SER A 11 -8.918 -0.561 2.285 1.00 0.00 O ATOM 0 H SER A 11 -9.671 0.513 4.597 1.00 0.00 H new ATOM 0 HA SER A 11 -7.606 -1.230 4.184 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.254 1.377 2.704 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.014 0.287 2.118 1.00 0.00 H new ATOM 0 HG SER A 11 -9.639 -0.059 1.851 1.00 0.00 H new ATOM 150 N SER A 12 -6.288 1.734 4.841 1.00 0.00 N ATOM 151 CA SER A 12 -5.033 2.434 5.331 1.00 0.00 C ATOM 152 C SER A 12 -4.347 1.632 6.460 1.00 0.00 C ATOM 153 O SER A 12 -3.156 1.392 6.470 1.00 0.00 O ATOM 154 CB SER A 12 -5.416 3.828 5.849 1.00 0.00 C ATOM 155 OG SER A 12 -5.925 4.471 4.684 1.00 0.00 O ATOM 0 H SER A 12 -7.081 2.356 4.682 1.00 0.00 H new ATOM 0 HA SER A 12 -4.330 2.514 4.502 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.164 3.774 6.640 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.556 4.357 6.259 1.00 0.00 H new ATOM 0 HG SER A 12 -6.860 4.210 4.548 1.00 0.00 H new ATOM 161 N TYR A 13 -5.151 1.231 7.408 1.00 0.00 N ATOM 162 CA TYR A 13 -4.645 0.432 8.583 1.00 0.00 C ATOM 163 C TYR A 13 -3.855 -0.799 8.039 1.00 0.00 C ATOM 164 O TYR A 13 -2.719 -1.055 8.393 1.00 0.00 O ATOM 165 CB TYR A 13 -5.905 0.043 9.406 1.00 0.00 C ATOM 166 CG TYR A 13 -5.604 -0.626 10.759 1.00 0.00 C ATOM 167 CD1 TYR A 13 -4.327 -0.893 11.221 1.00 0.00 C ATOM 168 CD2 TYR A 13 -6.676 -0.978 11.552 1.00 0.00 C ATOM 169 CE1 TYR A 13 -4.140 -1.497 12.452 1.00 0.00 C ATOM 170 CE2 TYR A 13 -6.478 -1.581 12.779 1.00 0.00 C ATOM 171 CZ TYR A 13 -5.216 -1.840 13.230 1.00 0.00 C ATOM 172 OH TYR A 13 -5.041 -2.442 14.452 1.00 0.00 O ATOM 0 H TYR A 13 -6.153 1.422 7.426 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.957 0.980 9.226 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.499 0.940 9.583 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.518 -0.633 8.810 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.471 -0.628 10.617 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.681 -0.780 11.210 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.139 -1.700 12.803 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.329 -1.850 13.387 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.915 -2.611 14.862 1.00 0.00 H new ATOM 182 N LEU A 14 -4.515 -1.514 7.171 1.00 0.00 N ATOM 183 CA LEU A 14 -3.906 -2.735 6.535 1.00 0.00 C ATOM 184 C LEU A 14 -2.601 -2.309 5.816 1.00 0.00 C ATOM 185 O LEU A 14 -1.544 -2.852 6.062 1.00 0.00 O ATOM 186 CB LEU A 14 -4.943 -3.338 5.533 1.00 0.00 C ATOM 187 CG LEU A 14 -6.107 -4.082 6.231 1.00 0.00 C ATOM 188 CD1 LEU A 14 -6.922 -3.156 7.130 1.00 0.00 C ATOM 189 CD2 LEU A 14 -7.057 -4.577 5.141 1.00 0.00 C ATOM 0 H LEU A 14 -5.466 -1.307 6.865 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.661 -3.495 7.276 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.351 -2.537 4.917 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.431 -4.027 4.862 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.683 -4.884 6.835 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.728 -3.721 7.599 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.276 -2.737 7.901 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.345 -2.348 6.532 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.892 -5.108 5.599 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.435 -3.726 4.574 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.523 -5.251 4.471 1.00 0.00 H new ATOM 201 N GLU A 15 -2.724 -1.341 4.945 1.00 0.00 N ATOM 202 CA GLU A 15 -1.548 -0.799 4.162 1.00 0.00 C ATOM 203 C GLU A 15 -0.318 -0.762 5.108 1.00 0.00 C ATOM 204 O GLU A 15 0.750 -1.289 4.854 1.00 0.00 O ATOM 205 CB GLU A 15 -1.951 0.609 3.654 1.00 0.00 C ATOM 206 CG GLU A 15 -0.917 1.058 2.554 1.00 0.00 C ATOM 207 CD GLU A 15 -0.954 0.227 1.264 1.00 0.00 C ATOM 208 OE1 GLU A 15 -1.872 -0.559 1.104 1.00 0.00 O ATOM 209 OE2 GLU A 15 -0.029 0.457 0.508 1.00 0.00 O ATOM 0 H GLU A 15 -3.611 -0.885 4.731 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.285 -1.416 3.303 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.959 0.588 3.240 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.960 1.321 4.479 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.104 2.102 2.303 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.087 1.006 2.975 1.00 0.00 H new ATOM 216 N GLY A 16 -0.515 -0.113 6.229 1.00 0.00 N ATOM 217 CA GLY A 16 0.569 0.010 7.285 1.00 0.00 C ATOM 218 C GLY A 16 1.239 -1.355 7.560 1.00 0.00 C ATOM 219 O GLY A 16 2.452 -1.485 7.546 1.00 0.00 O ATOM 0 H GLY A 16 -1.392 0.348 6.472 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.321 0.727 6.956 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.139 0.399 8.208 1.00 0.00 H new ATOM 223 N GLN A 17 0.401 -2.331 7.807 1.00 0.00 N ATOM 224 CA GLN A 17 0.855 -3.746 8.097 1.00 0.00 C ATOM 225 C GLN A 17 1.883 -4.260 7.061 1.00 0.00 C ATOM 226 O GLN A 17 2.677 -5.145 7.327 1.00 0.00 O ATOM 227 CB GLN A 17 -0.436 -4.659 8.156 1.00 0.00 C ATOM 228 CG GLN A 17 -0.656 -5.532 6.855 1.00 0.00 C ATOM 229 CD GLN A 17 -1.961 -6.315 6.938 1.00 0.00 C ATOM 230 OE1 GLN A 17 -3.042 -5.795 7.048 1.00 0.00 O ATOM 231 NE2 GLN A 17 -1.959 -7.598 6.892 1.00 0.00 N ATOM 0 H GLN A 17 -0.612 -2.211 7.822 1.00 0.00 H new ATOM 0 HA GLN A 17 1.379 -3.775 9.053 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.363 -5.321 9.019 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.311 -4.027 8.311 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.670 -4.886 5.977 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.179 -6.222 6.730 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.078 -8.104 6.799 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -2.838 -8.112 6.948 1.00 0.00 H new ATOM 240 N ALA A 18 1.817 -3.687 5.896 1.00 0.00 N ATOM 241 CA ALA A 18 2.720 -4.024 4.767 1.00 0.00 C ATOM 242 C ALA A 18 3.887 -2.983 4.776 1.00 0.00 C ATOM 243 O ALA A 18 5.053 -3.306 4.880 1.00 0.00 O ATOM 244 CB ALA A 18 1.852 -3.966 3.486 1.00 0.00 C ATOM 0 H ALA A 18 1.137 -2.961 5.671 1.00 0.00 H new ATOM 0 HA ALA A 18 3.170 -5.015 4.832 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.467 -4.207 2.619 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.038 -4.687 3.565 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.439 -2.964 3.371 1.00 0.00 H new ATOM 250 N ALA A 19 3.529 -1.738 4.687 1.00 0.00 N ATOM 251 CA ALA A 19 4.508 -0.593 4.678 1.00 0.00 C ATOM 252 C ALA A 19 5.881 -0.846 5.394 1.00 0.00 C ATOM 253 O ALA A 19 6.937 -0.751 4.793 1.00 0.00 O ATOM 254 CB ALA A 19 3.737 0.598 5.300 1.00 0.00 C ATOM 0 H ALA A 19 2.555 -1.443 4.616 1.00 0.00 H new ATOM 0 HA ALA A 19 4.831 -0.412 3.653 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.384 1.475 5.329 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.857 0.817 4.696 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.427 0.342 6.313 1.00 0.00 H new ATOM 260 N LYS A 20 5.786 -1.161 6.661 1.00 0.00 N ATOM 261 CA LYS A 20 6.974 -1.447 7.560 1.00 0.00 C ATOM 262 C LYS A 20 8.234 -2.105 6.921 1.00 0.00 C ATOM 263 O LYS A 20 9.353 -1.893 7.366 1.00 0.00 O ATOM 264 CB LYS A 20 6.435 -2.320 8.768 1.00 0.00 C ATOM 265 CG LYS A 20 6.589 -3.872 8.627 1.00 0.00 C ATOM 266 CD LYS A 20 5.786 -4.404 7.413 1.00 0.00 C ATOM 267 CE LYS A 20 5.492 -5.883 7.525 1.00 0.00 C ATOM 268 NZ LYS A 20 4.751 -6.214 6.293 1.00 0.00 N ATOM 0 H LYS A 20 4.890 -1.238 7.143 1.00 0.00 H new ATOM 0 HA LYS A 20 7.364 -0.474 7.858 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.953 -2.006 9.674 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.378 -2.093 8.909 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.642 -4.127 8.510 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.242 -4.359 9.538 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.848 -3.854 7.331 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.347 -4.215 6.498 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.411 -6.464 7.602 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.900 -6.103 8.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.092 -7.121 5.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.736 -6.288 6.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.902 -5.466 5.586 1.00 0.00 H new ATOM 282 N GLU A 21 8.009 -2.879 5.897 1.00 0.00 N ATOM 283 CA GLU A 21 9.100 -3.598 5.162 1.00 0.00 C ATOM 284 C GLU A 21 9.446 -2.898 3.834 1.00 0.00 C ATOM 285 O GLU A 21 10.602 -2.750 3.499 1.00 0.00 O ATOM 286 CB GLU A 21 8.597 -5.041 4.961 1.00 0.00 C ATOM 287 CG GLU A 21 7.444 -5.120 3.884 1.00 0.00 C ATOM 288 CD GLU A 21 6.429 -6.197 4.182 1.00 0.00 C ATOM 289 OE1 GLU A 21 6.768 -7.210 4.757 1.00 0.00 O ATOM 290 OE2 GLU A 21 5.290 -5.964 3.834 1.00 0.00 O ATOM 0 H GLU A 21 7.077 -3.052 5.521 1.00 0.00 H new ATOM 0 HA GLU A 21 10.032 -3.595 5.726 1.00 0.00 H new ATOM 0 HB2 GLU A 21 9.428 -5.675 4.650 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.234 -5.434 5.911 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.938 -4.156 3.831 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.883 -5.304 2.903 1.00 0.00 H new ATOM 297 N PHE A 22 8.475 -2.438 3.093 1.00 0.00 N ATOM 298 CA PHE A 22 8.816 -1.762 1.799 1.00 0.00 C ATOM 299 C PHE A 22 9.739 -0.603 2.195 1.00 0.00 C ATOM 300 O PHE A 22 10.726 -0.266 1.568 1.00 0.00 O ATOM 301 CB PHE A 22 7.513 -1.282 1.133 1.00 0.00 C ATOM 302 CG PHE A 22 7.815 -1.171 -0.366 1.00 0.00 C ATOM 303 CD1 PHE A 22 8.691 -0.224 -0.856 1.00 0.00 C ATOM 304 CD2 PHE A 22 7.213 -2.039 -1.251 1.00 0.00 C ATOM 305 CE1 PHE A 22 8.959 -0.147 -2.207 1.00 0.00 C ATOM 306 CE2 PHE A 22 7.479 -1.966 -2.603 1.00 0.00 C ATOM 307 CZ PHE A 22 8.353 -1.019 -3.082 1.00 0.00 C ATOM 0 H PHE A 22 7.481 -2.496 3.316 1.00 0.00 H new ATOM 0 HA PHE A 22 9.311 -2.409 1.076 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.701 -1.985 1.315 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.199 -0.320 1.539 1.00 0.00 H new ATOM 0 HD1 PHE A 22 9.171 0.463 -0.175 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.525 -2.785 -0.882 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.646 0.599 -2.579 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.000 -2.653 -3.285 1.00 0.00 H new ATOM 0 HZ PHE A 22 8.563 -0.960 -4.140 1.00 0.00 H new ATOM 317 N ILE A 23 9.352 -0.012 3.292 1.00 0.00 N ATOM 318 CA ILE A 23 10.131 1.126 3.847 1.00 0.00 C ATOM 319 C ILE A 23 11.612 0.677 3.976 1.00 0.00 C ATOM 320 O ILE A 23 12.550 1.360 3.633 1.00 0.00 O ATOM 321 CB ILE A 23 9.501 1.497 5.220 1.00 0.00 C ATOM 322 CG1 ILE A 23 8.125 2.155 4.954 1.00 0.00 C ATOM 323 CG2 ILE A 23 10.413 2.519 5.942 1.00 0.00 C ATOM 324 CD1 ILE A 23 7.353 2.347 6.285 1.00 0.00 C ATOM 0 H ILE A 23 8.525 -0.271 3.829 1.00 0.00 H new ATOM 0 HA ILE A 23 10.104 2.008 3.207 1.00 0.00 H new ATOM 0 HB ILE A 23 9.390 0.606 5.839 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.264 3.119 4.464 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.542 1.533 4.274 1.00 0.00 H new ATOM 0 HG21 ILE A 23 9.974 2.781 6.905 1.00 0.00 H new ATOM 0 HG22 ILE A 23 11.398 2.080 6.100 1.00 0.00 H new ATOM 0 HG23 ILE A 23 10.509 3.416 5.331 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.388 2.811 6.082 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.198 1.378 6.759 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.930 2.988 6.951 1.00 0.00 H new ATOM 336 N ALA A 24 11.782 -0.511 4.482 1.00 0.00 N ATOM 337 CA ALA A 24 13.150 -1.091 4.671 1.00 0.00 C ATOM 338 C ALA A 24 13.937 -1.089 3.328 1.00 0.00 C ATOM 339 O ALA A 24 15.000 -0.498 3.229 1.00 0.00 O ATOM 340 CB ALA A 24 12.921 -2.514 5.236 1.00 0.00 C ATOM 0 H ALA A 24 11.019 -1.120 4.780 1.00 0.00 H new ATOM 0 HA ALA A 24 13.762 -0.507 5.358 1.00 0.00 H new ATOM 0 HB1 ALA A 24 13.883 -3.000 5.399 1.00 0.00 H new ATOM 0 HB2 ALA A 24 12.383 -2.448 6.181 1.00 0.00 H new ATOM 0 HB3 ALA A 24 12.336 -3.098 4.525 1.00 0.00 H new ATOM 346 N TRP A 25 13.344 -1.754 2.372 1.00 0.00 N ATOM 347 CA TRP A 25 13.889 -1.918 0.961 1.00 0.00 C ATOM 348 C TRP A 25 14.722 -0.731 0.492 1.00 0.00 C ATOM 349 O TRP A 25 15.831 -0.806 0.004 1.00 0.00 O ATOM 350 CB TRP A 25 12.714 -2.097 -0.070 1.00 0.00 C ATOM 351 CG TRP A 25 11.713 -3.239 0.192 1.00 0.00 C ATOM 352 CD1 TRP A 25 10.581 -3.397 -0.556 1.00 0.00 C ATOM 353 CD2 TRP A 25 11.754 -4.203 1.137 1.00 0.00 C ATOM 354 NE1 TRP A 25 10.007 -4.453 -0.002 1.00 0.00 N ATOM 355 CE2 TRP A 25 10.633 -5.007 1.017 1.00 0.00 C ATOM 356 CE3 TRP A 25 12.686 -4.481 2.129 1.00 0.00 C ATOM 357 CZ2 TRP A 25 10.433 -6.077 1.876 1.00 0.00 C ATOM 358 CZ3 TRP A 25 12.502 -5.553 2.999 1.00 0.00 C ATOM 359 CH2 TRP A 25 11.370 -6.354 2.872 1.00 0.00 C ATOM 0 H TRP A 25 12.449 -2.223 2.509 1.00 0.00 H new ATOM 0 HA TRP A 25 14.527 -2.801 1.002 1.00 0.00 H new ATOM 0 HB2 TRP A 25 12.156 -1.162 -0.111 1.00 0.00 H new ATOM 0 HB3 TRP A 25 13.151 -2.251 -1.057 1.00 0.00 H new ATOM 0 HD1 TRP A 25 10.239 -2.806 -1.393 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.121 -4.821 -0.348 1.00 0.00 H new ATOM 0 HE3 TRP A 25 13.563 -3.859 2.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.553 -6.695 1.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 13.232 -5.762 3.767 1.00 0.00 H new ATOM 0 HH2 TRP A 25 11.218 -7.187 3.542 1.00 0.00 H new ATOM 370 N LEU A 26 14.048 0.344 0.714 1.00 0.00 N ATOM 371 CA LEU A 26 14.510 1.710 0.375 1.00 0.00 C ATOM 372 C LEU A 26 15.114 2.639 1.469 1.00 0.00 C ATOM 373 O LEU A 26 15.758 3.615 1.139 1.00 0.00 O ATOM 374 CB LEU A 26 13.239 2.172 -0.309 1.00 0.00 C ATOM 375 CG LEU A 26 13.317 3.613 -0.851 1.00 0.00 C ATOM 376 CD1 LEU A 26 14.412 3.714 -1.915 1.00 0.00 C ATOM 377 CD2 LEU A 26 11.990 3.934 -1.535 1.00 0.00 C ATOM 0 H LEU A 26 13.126 0.331 1.150 1.00 0.00 H new ATOM 0 HA LEU A 26 15.432 1.735 -0.206 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.013 1.495 -1.133 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.411 2.103 0.397 1.00 0.00 H new ATOM 0 HG LEU A 26 13.529 4.297 -0.029 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.460 4.736 -2.292 1.00 0.00 H new ATOM 0 HD12 LEU A 26 15.372 3.444 -1.476 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.185 3.034 -2.736 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.020 4.950 -1.928 1.00 0.00 H new ATOM 0 HD22 LEU A 26 11.824 3.233 -2.353 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.178 3.848 -0.813 1.00 0.00 H new ATOM 389 N VAL A 27 14.923 2.349 2.724 1.00 0.00 N ATOM 390 CA VAL A 27 15.505 3.240 3.793 1.00 0.00 C ATOM 391 C VAL A 27 16.960 2.850 4.084 1.00 0.00 C ATOM 392 O VAL A 27 17.759 3.697 4.428 1.00 0.00 O ATOM 393 CB VAL A 27 14.601 3.111 5.065 1.00 0.00 C ATOM 394 CG1 VAL A 27 15.294 3.703 6.307 1.00 0.00 C ATOM 395 CG2 VAL A 27 13.359 3.988 4.840 1.00 0.00 C ATOM 0 H VAL A 27 14.396 1.545 3.065 1.00 0.00 H new ATOM 0 HA VAL A 27 15.522 4.279 3.464 1.00 0.00 H new ATOM 0 HB VAL A 27 14.378 2.055 5.220 1.00 0.00 H new ATOM 0 HG11 VAL A 27 14.641 3.598 7.173 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.228 3.172 6.490 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.505 4.759 6.137 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.705 3.922 5.709 1.00 0.00 H new ATOM 0 HG22 VAL A 27 13.666 5.024 4.695 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.824 3.641 3.956 1.00 0.00 H new ATOM 405 N LYS A 28 17.222 1.577 3.923 1.00 0.00 N ATOM 406 CA LYS A 28 18.561 0.896 4.133 1.00 0.00 C ATOM 407 C LYS A 28 18.401 -0.487 4.820 1.00 0.00 C ATOM 408 O LYS A 28 18.772 -0.690 5.963 1.00 0.00 O ATOM 409 CB LYS A 28 19.539 1.787 5.027 1.00 0.00 C ATOM 410 CG LYS A 28 18.899 2.106 6.408 1.00 0.00 C ATOM 411 CD LYS A 28 19.822 1.617 7.576 1.00 0.00 C ATOM 412 CE LYS A 28 18.974 1.495 8.831 1.00 0.00 C ATOM 413 NZ LYS A 28 18.010 0.422 8.502 1.00 0.00 N ATOM 0 H LYS A 28 16.500 0.919 3.628 1.00 0.00 H new ATOM 0 HA LYS A 28 18.990 0.762 3.140 1.00 0.00 H new ATOM 0 HB2 LYS A 28 20.483 1.262 5.173 1.00 0.00 H new ATOM 0 HB3 LYS A 28 19.768 2.716 4.505 1.00 0.00 H new ATOM 0 HG2 LYS A 28 18.731 3.179 6.497 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.924 1.623 6.482 1.00 0.00 H new ATOM 0 HD2 LYS A 28 20.273 0.657 7.327 1.00 0.00 H new ATOM 0 HD3 LYS A 28 20.639 2.321 7.736 1.00 0.00 H new ATOM 0 HE2 LYS A 28 19.580 1.236 9.700 1.00 0.00 H new ATOM 0 HE3 LYS A 28 18.467 2.431 9.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.678 -0.028 9.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.199 0.828 7.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 18.474 -0.290 7.902 1.00 0.00 H new ATOM 427 N GLY A 29 17.809 -1.420 4.123 1.00 0.00 N ATOM 428 CA GLY A 29 17.628 -2.808 4.723 1.00 0.00 C ATOM 429 C GLY A 29 16.439 -2.973 5.666 1.00 0.00 C ATOM 430 O GLY A 29 15.770 -3.980 5.625 1.00 0.00 O ATOM 0 H GLY A 29 17.443 -1.301 3.178 1.00 0.00 H new ATOM 0 HA2 GLY A 29 17.524 -3.525 3.908 1.00 0.00 H new ATOM 0 HA3 GLY A 29 18.537 -3.071 5.265 1.00 0.00 H new ATOM 434 N ARG A 30 16.253 -1.959 6.464 1.00 0.00 N ATOM 435 CA ARG A 30 15.175 -1.831 7.498 1.00 0.00 C ATOM 436 C ARG A 30 15.480 -0.557 8.347 1.00 0.00 C ATOM 437 O ARG A 30 15.236 0.522 7.839 1.00 0.00 O ATOM 438 CB ARG A 30 15.161 -3.138 8.373 1.00 0.00 C ATOM 439 CG ARG A 30 14.033 -3.192 9.472 1.00 0.00 C ATOM 440 CD ARG A 30 12.548 -3.253 8.925 1.00 0.00 C ATOM 441 NE ARG A 30 11.949 -1.893 8.558 1.00 0.00 N ATOM 442 CZ ARG A 30 12.613 -0.817 8.602 1.00 0.00 C ATOM 443 NH1 ARG A 30 13.173 -0.471 9.660 1.00 0.00 N ATOM 444 NH2 ARG A 30 12.690 -0.141 7.557 1.00 0.00 N ATOM 445 OXT ARG A 30 15.945 -0.617 9.467 1.00 0.00 O ATOM 0 H ARG A 30 16.861 -1.140 6.437 1.00 0.00 H new ATOM 0 HA ARG A 30 14.187 -1.722 7.050 1.00 0.00 H new ATOM 0 HB2 ARG A 30 15.046 -3.998 7.713 1.00 0.00 H new ATOM 0 HB3 ARG A 30 16.129 -3.240 8.863 1.00 0.00 H new ATOM 0 HG2 ARG A 30 14.205 -4.065 10.102 1.00 0.00 H new ATOM 0 HG3 ARG A 30 14.130 -2.314 10.111 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.525 -3.895 8.045 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.916 -3.723 9.679 1.00 0.00 H new ATOM 0 HE ARG A 30 10.973 -1.853 8.265 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.096 -1.056 10.492 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.708 0.397 9.694 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.227 -0.462 6.707 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.216 0.733 7.552 1.00 0.00 H new TER 459 ARG A 30