USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 307 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 36:sc= 0.781 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0719 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0498) USER MOD Single : A 21 SER OG : rot 180:sc= -0.102 USER MOD Single : A 24 LYS NZ :NH3+ 155:sc= -0.476 (180deg=-1.35!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.308 X(o=-0.31,f=-0.31) USER MOD Single : A 29 HIS : no HD1:sc= -1.4 K(o=-1.4,f=-0.64) USER MOD Single : A 32 GLN : amide:sc= 0.279 X(o=0.28,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.117 USER MOD Single : A 39 ASN : amide:sc= -0.745 K(o=-0.75,f=-1.5!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 23:sc= 0.575 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.271 29.583 -2.010 1.00 0.00 N ATOM 2 CA GLY A 1 -12.490 29.424 -3.436 1.00 0.00 C ATOM 3 C GLY A 1 -11.578 28.380 -4.050 1.00 0.00 C ATOM 4 O GLY A 1 -10.934 28.631 -5.069 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.918 30.307 -1.638 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.450 28.679 -1.528 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.288 29.877 -1.840 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.528 29.143 -3.612 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.329 30.380 -3.934 1.00 0.00 H new ATOM 8 N SER A 2 -11.520 27.207 -3.428 1.00 0.00 N ATOM 9 CA SER A 2 -10.676 26.124 -3.917 1.00 0.00 C ATOM 10 C SER A 2 -11.473 25.169 -4.801 1.00 0.00 C ATOM 11 O SER A 2 -12.313 24.412 -4.315 1.00 0.00 O ATOM 12 CB SER A 2 -10.062 25.358 -2.743 1.00 0.00 C ATOM 13 OG SER A 2 -11.069 24.792 -1.922 1.00 0.00 O ATOM 0 H SER A 2 -12.048 26.983 -2.584 1.00 0.00 H new ATOM 0 HA SER A 2 -9.876 26.562 -4.515 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.410 24.570 -3.120 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.441 26.030 -2.151 1.00 0.00 H new ATOM 0 HG SER A 2 -11.820 24.500 -2.480 1.00 0.00 H new ATOM 19 N SER A 3 -11.204 25.212 -6.101 1.00 0.00 N ATOM 20 CA SER A 3 -11.898 24.355 -7.055 1.00 0.00 C ATOM 21 C SER A 3 -11.537 22.889 -6.831 1.00 0.00 C ATOM 22 O SER A 3 -10.389 22.559 -6.537 1.00 0.00 O ATOM 23 CB SER A 3 -11.552 24.764 -8.488 1.00 0.00 C ATOM 24 OG SER A 3 -10.185 24.517 -8.772 1.00 0.00 O ATOM 0 H SER A 3 -10.510 25.832 -6.519 1.00 0.00 H new ATOM 0 HA SER A 3 -12.970 24.475 -6.900 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.178 24.212 -9.189 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.771 25.822 -8.631 1.00 0.00 H new ATOM 0 HG SER A 3 -9.989 24.785 -9.694 1.00 0.00 H new ATOM 30 N GLY A 4 -12.527 22.014 -6.972 1.00 0.00 N ATOM 31 CA GLY A 4 -12.295 20.594 -6.782 1.00 0.00 C ATOM 32 C GLY A 4 -12.794 20.100 -5.438 1.00 0.00 C ATOM 33 O GLY A 4 -12.034 19.521 -4.661 1.00 0.00 O ATOM 0 H GLY A 4 -13.486 22.263 -7.214 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.792 20.038 -7.577 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.228 20.389 -6.868 1.00 0.00 H new ATOM 37 N SER A 5 -14.073 20.330 -5.163 1.00 0.00 N ATOM 38 CA SER A 5 -14.671 19.908 -3.901 1.00 0.00 C ATOM 39 C SER A 5 -15.065 18.436 -3.952 1.00 0.00 C ATOM 40 O SER A 5 -16.142 18.054 -3.493 1.00 0.00 O ATOM 41 CB SER A 5 -15.898 20.766 -3.582 1.00 0.00 C ATOM 42 OG SER A 5 -16.895 20.619 -4.578 1.00 0.00 O ATOM 0 H SER A 5 -14.716 20.806 -5.796 1.00 0.00 H new ATOM 0 HA SER A 5 -13.929 20.040 -3.113 1.00 0.00 H new ATOM 0 HB2 SER A 5 -16.304 20.480 -2.612 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.604 21.813 -3.508 1.00 0.00 H new ATOM 0 HG SER A 5 -17.669 21.175 -4.351 1.00 0.00 H new ATOM 48 N SER A 6 -14.185 17.613 -4.513 1.00 0.00 N ATOM 49 CA SER A 6 -14.442 16.182 -4.628 1.00 0.00 C ATOM 50 C SER A 6 -13.507 15.388 -3.720 1.00 0.00 C ATOM 51 O SER A 6 -12.291 15.393 -3.907 1.00 0.00 O ATOM 52 CB SER A 6 -14.271 15.726 -6.078 1.00 0.00 C ATOM 53 OG SER A 6 -14.304 14.313 -6.176 1.00 0.00 O ATOM 0 H SER A 6 -13.288 17.912 -4.895 1.00 0.00 H new ATOM 0 HA SER A 6 -15.470 15.996 -4.315 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.062 16.155 -6.693 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.325 16.099 -6.470 1.00 0.00 H new ATOM 0 HG SER A 6 -14.194 14.047 -7.113 1.00 0.00 H new ATOM 59 N GLY A 7 -14.085 14.706 -2.736 1.00 0.00 N ATOM 60 CA GLY A 7 -13.290 13.916 -1.814 1.00 0.00 C ATOM 61 C GLY A 7 -13.211 14.541 -0.435 1.00 0.00 C ATOM 62 O GLY A 7 -13.784 15.604 -0.192 1.00 0.00 O ATOM 0 H GLY A 7 -15.090 14.686 -2.561 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.719 12.917 -1.733 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.283 13.799 -2.215 1.00 0.00 H new ATOM 66 N THR A 8 -12.499 13.880 0.473 1.00 0.00 N ATOM 67 CA THR A 8 -12.349 14.376 1.835 1.00 0.00 C ATOM 68 C THR A 8 -10.916 14.817 2.105 1.00 0.00 C ATOM 69 O THR A 8 -10.664 15.976 2.433 1.00 0.00 O ATOM 70 CB THR A 8 -12.748 13.305 2.869 1.00 0.00 C ATOM 71 OG1 THR A 8 -12.053 12.082 2.601 1.00 0.00 O ATOM 72 CG2 THR A 8 -14.249 13.058 2.841 1.00 0.00 C ATOM 0 H THR A 8 -12.017 13.000 0.289 1.00 0.00 H new ATOM 0 HA THR A 8 -13.015 15.233 1.934 1.00 0.00 H new ATOM 0 HB THR A 8 -12.474 13.668 3.859 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.311 11.407 3.263 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.507 12.298 3.579 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.775 13.984 3.075 1.00 0.00 H new ATOM 0 HG23 THR A 8 -14.543 12.714 1.849 1.00 0.00 H new ATOM 80 N GLY A 9 -9.977 13.886 1.964 1.00 0.00 N ATOM 81 CA GLY A 9 -8.580 14.200 2.196 1.00 0.00 C ATOM 82 C GLY A 9 -7.683 13.721 1.071 1.00 0.00 C ATOM 83 O GLY A 9 -7.455 12.521 0.920 1.00 0.00 O ATOM 0 H GLY A 9 -10.160 12.920 1.693 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.468 15.278 2.312 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.259 13.743 3.132 1.00 0.00 H new ATOM 87 N GLU A 10 -7.176 14.660 0.280 1.00 0.00 N ATOM 88 CA GLU A 10 -6.302 14.326 -0.838 1.00 0.00 C ATOM 89 C GLU A 10 -4.867 14.114 -0.363 1.00 0.00 C ATOM 90 O GLU A 10 -4.278 14.985 0.278 1.00 0.00 O ATOM 91 CB GLU A 10 -6.342 15.432 -1.895 1.00 0.00 C ATOM 92 CG GLU A 10 -7.712 15.621 -2.526 1.00 0.00 C ATOM 93 CD GLU A 10 -7.734 16.744 -3.545 1.00 0.00 C ATOM 94 OE1 GLU A 10 -6.786 16.831 -4.353 1.00 0.00 O ATOM 95 OE2 GLU A 10 -8.701 17.534 -3.535 1.00 0.00 O ATOM 0 H GLU A 10 -7.355 15.658 0.392 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.661 13.397 -1.281 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.029 16.371 -1.438 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.619 15.201 -2.678 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.018 14.692 -3.008 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.442 15.830 -1.744 1.00 0.00 H new ATOM 102 N LYS A 11 -4.311 12.950 -0.682 1.00 0.00 N ATOM 103 CA LYS A 11 -2.945 12.622 -0.289 1.00 0.00 C ATOM 104 C LYS A 11 -2.206 11.922 -1.425 1.00 0.00 C ATOM 105 O LYS A 11 -2.811 11.327 -2.318 1.00 0.00 O ATOM 106 CB LYS A 11 -2.951 11.731 0.955 1.00 0.00 C ATOM 107 CG LYS A 11 -3.184 12.493 2.248 1.00 0.00 C ATOM 108 CD LYS A 11 -3.883 11.631 3.286 1.00 0.00 C ATOM 109 CE LYS A 11 -2.884 10.872 4.144 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.560 10.000 5.144 1.00 0.00 N ATOM 0 H LYS A 11 -4.785 12.218 -1.211 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.425 13.552 -0.060 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.727 10.973 0.845 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.998 11.205 1.020 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.229 12.839 2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.785 13.379 2.046 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.507 12.259 3.922 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.546 10.925 2.787 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.245 10.263 3.504 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.236 11.581 4.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.844 9.500 5.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.150 10.584 5.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.159 9.307 4.652 1.00 0.00 H new ATOM 124 N PRO A 12 -0.867 11.991 -1.392 1.00 0.00 N ATOM 125 CA PRO A 12 -0.017 11.368 -2.411 1.00 0.00 C ATOM 126 C PRO A 12 -0.038 9.845 -2.331 1.00 0.00 C ATOM 127 O PRO A 12 -0.918 9.259 -1.700 1.00 0.00 O ATOM 128 CB PRO A 12 1.380 11.901 -2.082 1.00 0.00 C ATOM 129 CG PRO A 12 1.328 12.229 -0.630 1.00 0.00 C ATOM 130 CD PRO A 12 -0.080 12.683 -0.358 1.00 0.00 C ATOM 0 HA PRO A 12 -0.352 11.605 -3.421 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.148 11.156 -2.292 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.618 12.782 -2.679 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.581 11.359 -0.024 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.045 13.011 -0.381 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.404 12.407 0.645 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.176 13.766 -0.438 1.00 0.00 H new ATOM 138 N TYR A 13 0.936 9.210 -2.973 1.00 0.00 N ATOM 139 CA TYR A 13 1.028 7.755 -2.976 1.00 0.00 C ATOM 140 C TYR A 13 -0.355 7.122 -3.099 1.00 0.00 C ATOM 141 O TYR A 13 -0.702 6.213 -2.346 1.00 0.00 O ATOM 142 CB TYR A 13 1.714 7.264 -1.700 1.00 0.00 C ATOM 143 CG TYR A 13 3.115 7.803 -1.520 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.336 9.030 -0.906 1.00 0.00 C ATOM 145 CD2 TYR A 13 4.219 7.085 -1.964 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.614 9.526 -0.740 1.00 0.00 C ATOM 147 CE2 TYR A 13 5.501 7.574 -1.801 1.00 0.00 C ATOM 148 CZ TYR A 13 5.693 8.795 -1.189 1.00 0.00 C ATOM 149 OH TYR A 13 6.968 9.285 -1.025 1.00 0.00 O ATOM 0 H TYR A 13 1.673 9.680 -3.498 1.00 0.00 H new ATOM 0 HA TYR A 13 1.623 7.456 -3.839 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.110 7.551 -0.839 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.752 6.175 -1.714 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.493 9.606 -0.552 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.072 6.129 -2.444 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.767 10.482 -0.261 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.348 7.003 -2.151 1.00 0.00 H new ATOM 0 HH TYR A 13 7.614 8.647 -1.395 1.00 0.00 H new ATOM 159 N GLU A 14 -1.139 7.610 -4.054 1.00 0.00 N ATOM 160 CA GLU A 14 -2.484 7.093 -4.277 1.00 0.00 C ATOM 161 C GLU A 14 -2.437 5.659 -4.796 1.00 0.00 C ATOM 162 O GLU A 14 -1.947 5.400 -5.895 1.00 0.00 O ATOM 163 CB GLU A 14 -3.239 7.981 -5.268 1.00 0.00 C ATOM 164 CG GLU A 14 -4.746 7.960 -5.079 1.00 0.00 C ATOM 165 CD GLU A 14 -5.453 9.017 -5.905 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.051 10.197 -5.827 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.408 8.665 -6.628 1.00 0.00 O ATOM 0 H GLU A 14 -0.866 8.363 -4.686 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.010 7.099 -3.322 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.883 9.006 -5.168 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.004 7.660 -6.283 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.129 6.976 -5.351 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.978 8.113 -4.025 1.00 0.00 H new ATOM 174 N CYS A 15 -2.948 4.729 -3.996 1.00 0.00 N ATOM 175 CA CYS A 15 -2.964 3.321 -4.372 1.00 0.00 C ATOM 176 C CYS A 15 -3.584 3.134 -5.754 1.00 0.00 C ATOM 177 O CYS A 15 -4.745 3.477 -5.976 1.00 0.00 O ATOM 178 CB CYS A 15 -3.741 2.504 -3.337 1.00 0.00 C ATOM 179 SG CYS A 15 -3.522 0.702 -3.496 1.00 0.00 S ATOM 0 H CYS A 15 -3.357 4.926 -3.082 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.933 2.967 -4.405 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.429 2.811 -2.339 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.802 2.740 -3.425 1.00 0.00 H new ATOM 184 N SER A 16 -2.802 2.587 -6.678 1.00 0.00 N ATOM 185 CA SER A 16 -3.272 2.357 -8.039 1.00 0.00 C ATOM 186 C SER A 16 -4.017 1.029 -8.140 1.00 0.00 C ATOM 187 O SER A 16 -3.992 0.368 -9.178 1.00 0.00 O ATOM 188 CB SER A 16 -2.095 2.369 -9.017 1.00 0.00 C ATOM 189 OG SER A 16 -1.166 1.344 -8.710 1.00 0.00 O ATOM 0 H SER A 16 -1.840 2.295 -6.509 1.00 0.00 H new ATOM 0 HA SER A 16 -3.960 3.161 -8.299 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.463 2.238 -10.035 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.597 3.338 -8.980 1.00 0.00 H new ATOM 0 HG SER A 16 -0.425 1.372 -9.350 1.00 0.00 H new ATOM 195 N ASP A 17 -4.679 0.647 -7.053 1.00 0.00 N ATOM 196 CA ASP A 17 -5.433 -0.601 -7.018 1.00 0.00 C ATOM 197 C ASP A 17 -6.869 -0.356 -6.565 1.00 0.00 C ATOM 198 O ASP A 17 -7.811 -0.930 -7.112 1.00 0.00 O ATOM 199 CB ASP A 17 -4.755 -1.605 -6.084 1.00 0.00 C ATOM 200 CG ASP A 17 -3.753 -2.483 -6.807 1.00 0.00 C ATOM 201 OD1 ASP A 17 -4.182 -3.447 -7.475 1.00 0.00 O ATOM 202 OD2 ASP A 17 -2.540 -2.205 -6.705 1.00 0.00 O ATOM 0 H ASP A 17 -4.709 1.183 -6.186 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.455 -1.012 -8.027 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.250 -1.067 -5.282 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.514 -2.233 -5.618 1.00 0.00 H new ATOM 207 N CYS A 18 -7.029 0.501 -5.562 1.00 0.00 N ATOM 208 CA CYS A 18 -8.350 0.822 -5.033 1.00 0.00 C ATOM 209 C CYS A 18 -8.635 2.316 -5.153 1.00 0.00 C ATOM 210 O CYS A 18 -9.698 2.720 -5.623 1.00 0.00 O ATOM 211 CB CYS A 18 -8.456 0.387 -3.570 1.00 0.00 C ATOM 212 SG CYS A 18 -7.166 1.087 -2.491 1.00 0.00 S ATOM 0 H CYS A 18 -6.260 0.986 -5.099 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.091 0.280 -5.621 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.434 0.678 -3.185 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.405 -0.701 -3.521 1.00 0.00 H new ATOM 217 N GLY A 19 -7.676 3.133 -4.726 1.00 0.00 N ATOM 218 CA GLY A 19 -7.843 4.573 -4.794 1.00 0.00 C ATOM 219 C GLY A 19 -7.301 5.278 -3.566 1.00 0.00 C ATOM 220 O GLY A 19 -7.011 6.474 -3.605 1.00 0.00 O ATOM 0 H GLY A 19 -6.787 2.823 -4.334 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.336 4.953 -5.681 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.901 4.808 -4.907 1.00 0.00 H new ATOM 224 N LYS A 20 -7.165 4.537 -2.472 1.00 0.00 N ATOM 225 CA LYS A 20 -6.655 5.097 -1.226 1.00 0.00 C ATOM 226 C LYS A 20 -5.438 5.979 -1.484 1.00 0.00 C ATOM 227 O LYS A 20 -4.892 5.992 -2.588 1.00 0.00 O ATOM 228 CB LYS A 20 -6.289 3.976 -0.251 1.00 0.00 C ATOM 229 CG LYS A 20 -7.436 3.555 0.651 1.00 0.00 C ATOM 230 CD LYS A 20 -7.094 2.302 1.439 1.00 0.00 C ATOM 231 CE LYS A 20 -8.309 1.759 2.177 1.00 0.00 C ATOM 232 NZ LYS A 20 -9.276 1.109 1.250 1.00 0.00 N ATOM 0 H LYS A 20 -7.401 3.546 -2.423 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.440 5.711 -0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.947 3.110 -0.818 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.453 4.302 0.367 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.675 4.365 1.340 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.327 3.376 0.049 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.707 1.540 0.763 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.302 2.525 2.154 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.986 1.038 2.928 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.805 2.572 2.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.001 0.606 1.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.731 1.834 0.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.772 0.432 0.642 1.00 0.00 H new ATOM 246 N SER A 21 -5.017 6.714 -0.460 1.00 0.00 N ATOM 247 CA SER A 21 -3.865 7.600 -0.577 1.00 0.00 C ATOM 248 C SER A 21 -3.091 7.662 0.736 1.00 0.00 C ATOM 249 O SER A 21 -3.674 7.584 1.818 1.00 0.00 O ATOM 250 CB SER A 21 -4.315 9.005 -0.984 1.00 0.00 C ATOM 251 OG SER A 21 -5.378 9.457 -0.164 1.00 0.00 O ATOM 0 H SER A 21 -5.457 6.713 0.460 1.00 0.00 H new ATOM 0 HA SER A 21 -3.207 7.199 -1.348 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.475 9.695 -0.909 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.632 9.001 -2.027 1.00 0.00 H new ATOM 0 HG SER A 21 -5.646 10.357 -0.443 1.00 0.00 H new ATOM 257 N PHE A 22 -1.774 7.803 0.633 1.00 0.00 N ATOM 258 CA PHE A 22 -0.918 7.874 1.812 1.00 0.00 C ATOM 259 C PHE A 22 0.126 8.977 1.660 1.00 0.00 C ATOM 260 O PHE A 22 0.272 9.565 0.588 1.00 0.00 O ATOM 261 CB PHE A 22 -0.226 6.530 2.048 1.00 0.00 C ATOM 262 CG PHE A 22 -1.180 5.375 2.153 1.00 0.00 C ATOM 263 CD1 PHE A 22 -1.622 4.719 1.015 1.00 0.00 C ATOM 264 CD2 PHE A 22 -1.634 4.944 3.389 1.00 0.00 C ATOM 265 CE1 PHE A 22 -2.500 3.656 1.109 1.00 0.00 C ATOM 266 CE2 PHE A 22 -2.512 3.882 3.489 1.00 0.00 C ATOM 267 CZ PHE A 22 -2.945 3.236 2.347 1.00 0.00 C ATOM 0 H PHE A 22 -1.276 7.870 -0.255 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.545 8.107 2.672 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.472 6.341 1.232 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.363 6.589 2.964 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.276 5.042 0.044 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.298 5.444 4.285 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.838 3.154 0.215 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.859 3.557 4.459 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.630 2.404 2.422 1.00 0.00 H new ATOM 277 N ILE A 23 0.848 9.252 2.741 1.00 0.00 N ATOM 278 CA ILE A 23 1.878 10.283 2.728 1.00 0.00 C ATOM 279 C ILE A 23 3.262 9.676 2.523 1.00 0.00 C ATOM 280 O ILE A 23 4.104 10.243 1.826 1.00 0.00 O ATOM 281 CB ILE A 23 1.876 11.097 4.036 1.00 0.00 C ATOM 282 CG1 ILE A 23 0.532 11.806 4.219 1.00 0.00 C ATOM 283 CG2 ILE A 23 3.016 12.104 4.034 1.00 0.00 C ATOM 284 CD1 ILE A 23 0.150 12.010 5.668 1.00 0.00 C ATOM 0 H ILE A 23 0.739 8.776 3.636 1.00 0.00 H new ATOM 0 HA ILE A 23 1.648 10.947 1.895 1.00 0.00 H new ATOM 0 HB ILE A 23 2.022 10.414 4.873 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.571 12.775 3.722 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.247 11.225 3.725 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.002 12.672 4.964 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.966 11.578 3.945 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.898 12.785 3.191 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.813 12.518 5.722 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.079 11.043 6.165 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.909 12.617 6.162 1.00 0.00 H new ATOM 296 N LYS A 24 3.489 8.517 3.132 1.00 0.00 N ATOM 297 CA LYS A 24 4.770 7.829 3.015 1.00 0.00 C ATOM 298 C LYS A 24 4.644 6.594 2.128 1.00 0.00 C ATOM 299 O LYS A 24 3.587 5.965 2.068 1.00 0.00 O ATOM 300 CB LYS A 24 5.284 7.426 4.398 1.00 0.00 C ATOM 301 CG LYS A 24 5.334 8.578 5.387 1.00 0.00 C ATOM 302 CD LYS A 24 6.487 9.522 5.087 1.00 0.00 C ATOM 303 CE LYS A 24 7.744 9.126 5.847 1.00 0.00 C ATOM 304 NZ LYS A 24 8.390 7.920 5.260 1.00 0.00 N ATOM 0 H LYS A 24 2.803 8.034 3.712 1.00 0.00 H new ATOM 0 HA LYS A 24 5.482 8.514 2.555 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.644 6.641 4.800 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.283 7.002 4.296 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.394 9.129 5.353 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.438 8.186 6.399 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.692 9.519 4.016 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.204 10.540 5.355 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.450 9.956 5.839 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.492 8.932 6.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.403 7.921 5.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.946 7.064 5.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.273 7.932 4.227 1.00 0.00 H new ATOM 318 N LYS A 25 5.729 6.251 1.442 1.00 0.00 N ATOM 319 CA LYS A 25 5.742 5.089 0.561 1.00 0.00 C ATOM 320 C LYS A 25 5.416 3.816 1.335 1.00 0.00 C ATOM 321 O LYS A 25 4.446 3.123 1.028 1.00 0.00 O ATOM 322 CB LYS A 25 7.108 4.952 -0.115 1.00 0.00 C ATOM 323 CG LYS A 25 7.212 3.750 -1.039 1.00 0.00 C ATOM 324 CD LYS A 25 6.593 4.036 -2.397 1.00 0.00 C ATOM 325 CE LYS A 25 7.267 3.230 -3.497 1.00 0.00 C ATOM 326 NZ LYS A 25 6.686 3.524 -4.836 1.00 0.00 N ATOM 0 H LYS A 25 6.611 6.761 1.479 1.00 0.00 H new ATOM 0 HA LYS A 25 4.978 5.234 -0.203 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.314 5.857 -0.686 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.878 4.877 0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.260 3.477 -1.166 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.713 2.895 -0.583 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.529 3.799 -2.370 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.677 5.100 -2.620 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.334 3.452 -3.508 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.165 2.166 -3.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.172 2.955 -5.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.673 3.289 -4.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.806 4.534 -5.052 1.00 0.00 H new ATOM 340 N SER A 26 6.232 3.514 2.339 1.00 0.00 N ATOM 341 CA SER A 26 6.031 2.322 3.156 1.00 0.00 C ATOM 342 C SER A 26 4.550 2.113 3.456 1.00 0.00 C ATOM 343 O SER A 26 4.031 1.004 3.328 1.00 0.00 O ATOM 344 CB SER A 26 6.817 2.435 4.463 1.00 0.00 C ATOM 345 OG SER A 26 8.213 2.388 4.225 1.00 0.00 O ATOM 0 H SER A 26 7.039 4.078 2.607 1.00 0.00 H new ATOM 0 HA SER A 26 6.395 1.461 2.595 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.562 3.368 4.965 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.532 1.624 5.134 1.00 0.00 H new ATOM 0 HG SER A 26 8.693 2.464 5.076 1.00 0.00 H new ATOM 351 N GLN A 27 3.876 3.186 3.856 1.00 0.00 N ATOM 352 CA GLN A 27 2.455 3.121 4.175 1.00 0.00 C ATOM 353 C GLN A 27 1.668 2.493 3.030 1.00 0.00 C ATOM 354 O GLN A 27 0.758 1.693 3.253 1.00 0.00 O ATOM 355 CB GLN A 27 1.913 4.519 4.476 1.00 0.00 C ATOM 356 CG GLN A 27 2.398 5.088 5.799 1.00 0.00 C ATOM 357 CD GLN A 27 2.169 4.142 6.961 1.00 0.00 C ATOM 358 OE1 GLN A 27 1.029 3.852 7.324 1.00 0.00 O ATOM 359 NE2 GLN A 27 3.254 3.655 7.551 1.00 0.00 N ATOM 0 H GLN A 27 4.291 4.111 3.967 1.00 0.00 H new ATOM 0 HA GLN A 27 2.336 2.495 5.059 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.205 5.194 3.671 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.824 4.483 4.483 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.462 5.315 5.724 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.884 6.029 5.995 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.180 3.923 7.217 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.162 3.013 8.338 1.00 0.00 H new ATOM 368 N LEU A 28 2.024 2.859 1.804 1.00 0.00 N ATOM 369 CA LEU A 28 1.351 2.332 0.622 1.00 0.00 C ATOM 370 C LEU A 28 1.650 0.847 0.442 1.00 0.00 C ATOM 371 O LEU A 28 0.739 0.036 0.271 1.00 0.00 O ATOM 372 CB LEU A 28 1.784 3.106 -0.624 1.00 0.00 C ATOM 373 CG LEU A 28 1.240 2.591 -1.958 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.280 2.578 -1.945 1.00 0.00 C ATOM 375 CD2 LEU A 28 1.759 3.440 -3.109 1.00 0.00 C ATOM 0 H LEU A 28 2.775 3.519 1.602 1.00 0.00 H new ATOM 0 HA LEU A 28 0.277 2.453 0.762 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.477 4.145 -0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.873 3.099 -0.672 1.00 0.00 H new ATOM 0 HG LEU A 28 1.590 1.569 -2.101 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.649 2.209 -2.902 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.631 1.927 -1.145 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.651 3.589 -1.779 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.362 3.059 -4.050 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.440 4.473 -2.972 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.848 3.397 -3.131 1.00 0.00 H new ATOM 387 N HIS A 29 2.932 0.497 0.483 1.00 0.00 N ATOM 388 CA HIS A 29 3.351 -0.891 0.327 1.00 0.00 C ATOM 389 C HIS A 29 2.684 -1.780 1.372 1.00 0.00 C ATOM 390 O HIS A 29 2.150 -2.841 1.050 1.00 0.00 O ATOM 391 CB HIS A 29 4.871 -1.002 0.440 1.00 0.00 C ATOM 392 CG HIS A 29 5.592 -0.688 -0.835 1.00 0.00 C ATOM 393 ND1 HIS A 29 6.901 -0.257 -0.873 1.00 0.00 N ATOM 394 CD2 HIS A 29 5.178 -0.746 -2.123 1.00 0.00 C ATOM 395 CE1 HIS A 29 7.261 -0.062 -2.129 1.00 0.00 C ATOM 396 NE2 HIS A 29 6.234 -0.351 -2.907 1.00 0.00 N ATOM 0 H HIS A 29 3.698 1.156 0.623 1.00 0.00 H new ATOM 0 HA HIS A 29 3.043 -1.230 -0.662 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.219 -0.326 1.221 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.131 -2.013 0.755 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.200 -1.047 -2.469 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.231 0.276 -2.463 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.226 -0.291 -3.925 1.00 0.00 H new ATOM 404 N VAL A 30 2.721 -1.341 2.626 1.00 0.00 N ATOM 405 CA VAL A 30 2.121 -2.096 3.719 1.00 0.00 C ATOM 406 C VAL A 30 0.627 -2.296 3.493 1.00 0.00 C ATOM 407 O VAL A 30 -0.016 -3.090 4.182 1.00 0.00 O ATOM 408 CB VAL A 30 2.335 -1.392 5.072 1.00 0.00 C ATOM 409 CG1 VAL A 30 1.705 -2.198 6.199 1.00 0.00 C ATOM 410 CG2 VAL A 30 3.818 -1.170 5.328 1.00 0.00 C ATOM 0 H VAL A 30 3.161 -0.466 2.910 1.00 0.00 H new ATOM 0 HA VAL A 30 2.615 -3.067 3.742 1.00 0.00 H new ATOM 0 HB VAL A 30 1.846 -0.418 5.037 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.866 -1.685 7.147 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.635 -2.300 6.019 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.162 -3.187 6.239 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.951 -0.672 6.288 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.332 -2.131 5.344 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.235 -0.548 4.536 1.00 0.00 H new ATOM 420 N HIS A 31 0.078 -1.571 2.523 1.00 0.00 N ATOM 421 CA HIS A 31 -1.342 -1.670 2.205 1.00 0.00 C ATOM 422 C HIS A 31 -1.561 -2.518 0.956 1.00 0.00 C ATOM 423 O HIS A 31 -2.255 -3.534 0.999 1.00 0.00 O ATOM 424 CB HIS A 31 -1.938 -0.277 2.001 1.00 0.00 C ATOM 425 CG HIS A 31 -3.177 -0.273 1.159 1.00 0.00 C ATOM 426 ND1 HIS A 31 -4.443 -0.435 1.683 1.00 0.00 N ATOM 427 CD2 HIS A 31 -3.340 -0.124 -0.176 1.00 0.00 C ATOM 428 CE1 HIS A 31 -5.330 -0.388 0.705 1.00 0.00 C ATOM 429 NE2 HIS A 31 -4.687 -0.199 -0.433 1.00 0.00 N ATOM 0 H HIS A 31 0.595 -0.909 1.944 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.844 -2.153 3.043 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.169 0.157 2.974 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.190 0.365 1.535 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.660 -0.570 2.670 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.557 0.026 -0.904 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.400 -0.487 0.817 1.00 0.00 H new ATOM 437 N GLN A 32 -0.965 -2.094 -0.154 1.00 0.00 N ATOM 438 CA GLN A 32 -1.098 -2.815 -1.415 1.00 0.00 C ATOM 439 C GLN A 32 -0.909 -4.314 -1.207 1.00 0.00 C ATOM 440 O GLN A 32 -1.352 -5.124 -2.021 1.00 0.00 O ATOM 441 CB GLN A 32 -0.080 -2.296 -2.432 1.00 0.00 C ATOM 442 CG GLN A 32 -0.185 -0.802 -2.690 1.00 0.00 C ATOM 443 CD GLN A 32 0.464 -0.388 -3.996 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.654 -0.619 -4.212 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.317 0.227 -4.877 1.00 0.00 N ATOM 0 H GLN A 32 -0.386 -1.256 -0.206 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.104 -2.644 -1.799 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.925 -2.525 -2.077 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.215 -2.829 -3.373 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.236 -0.512 -2.703 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.284 -0.261 -1.868 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.298 0.398 -4.657 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.064 0.528 -5.774 1.00 0.00 H new ATOM 454 N ARG A 33 -0.247 -4.676 -0.113 1.00 0.00 N ATOM 455 CA ARG A 33 0.002 -6.078 0.200 1.00 0.00 C ATOM 456 C ARG A 33 -1.287 -6.890 0.123 1.00 0.00 C ATOM 457 O ARG A 33 -1.267 -8.074 -0.213 1.00 0.00 O ATOM 458 CB ARG A 33 0.618 -6.209 1.595 1.00 0.00 C ATOM 459 CG ARG A 33 -0.186 -5.516 2.683 1.00 0.00 C ATOM 460 CD ARG A 33 0.438 -5.724 4.054 1.00 0.00 C ATOM 461 NE ARG A 33 -0.505 -5.440 5.133 1.00 0.00 N ATOM 462 CZ ARG A 33 -0.389 -5.937 6.359 1.00 0.00 C ATOM 463 NH1 ARG A 33 0.623 -6.739 6.661 1.00 0.00 N ATOM 464 NH2 ARG A 33 -1.288 -5.633 7.287 1.00 0.00 N ATOM 0 H ARG A 33 0.126 -4.018 0.571 1.00 0.00 H new ATOM 0 HA ARG A 33 0.702 -6.470 -0.538 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.713 -7.266 1.843 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.625 -5.793 1.579 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.248 -4.449 2.468 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.206 -5.900 2.684 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.789 -6.752 4.140 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.311 -5.080 4.157 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.295 -4.827 4.934 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.315 -6.976 5.951 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.709 -7.119 7.604 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.069 -5.017 7.059 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.198 -6.015 8.228 1.00 0.00 H new ATOM 478 N ILE A 34 -2.406 -6.245 0.437 1.00 0.00 N ATOM 479 CA ILE A 34 -3.704 -6.907 0.402 1.00 0.00 C ATOM 480 C ILE A 34 -4.197 -7.076 -1.031 1.00 0.00 C ATOM 481 O ILE A 34 -4.892 -8.041 -1.350 1.00 0.00 O ATOM 482 CB ILE A 34 -4.758 -6.122 1.206 1.00 0.00 C ATOM 483 CG1 ILE A 34 -5.136 -4.834 0.472 1.00 0.00 C ATOM 484 CG2 ILE A 34 -4.235 -5.810 2.600 1.00 0.00 C ATOM 485 CD1 ILE A 34 -6.383 -4.173 1.015 1.00 0.00 C ATOM 0 H ILE A 34 -2.439 -5.265 0.718 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.569 -7.889 0.856 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.652 -6.738 1.304 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.305 -4.132 0.536 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.284 -5.057 -0.585 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.990 -5.255 3.156 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.011 -6.741 3.121 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.328 -5.210 2.523 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.591 -3.266 0.447 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.226 -4.858 0.926 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.232 -3.918 2.064 1.00 0.00 H new ATOM 497 N HIS A 35 -3.831 -6.132 -1.892 1.00 0.00 N ATOM 498 CA HIS A 35 -4.234 -6.177 -3.293 1.00 0.00 C ATOM 499 C HIS A 35 -3.583 -7.358 -4.007 1.00 0.00 C ATOM 500 O HIS A 35 -4.264 -8.291 -4.436 1.00 0.00 O ATOM 501 CB HIS A 35 -3.860 -4.872 -3.996 1.00 0.00 C ATOM 502 CG HIS A 35 -4.851 -3.770 -3.781 1.00 0.00 C ATOM 503 ND1 HIS A 35 -6.199 -3.911 -4.034 1.00 0.00 N ATOM 504 CD2 HIS A 35 -4.684 -2.504 -3.333 1.00 0.00 C ATOM 505 CE1 HIS A 35 -6.818 -2.779 -3.752 1.00 0.00 C ATOM 506 NE2 HIS A 35 -5.921 -1.909 -3.324 1.00 0.00 N ATOM 0 H HIS A 35 -3.256 -5.327 -1.644 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.316 -6.303 -3.330 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.883 -4.545 -3.641 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.764 -5.060 -5.065 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.648 -4.757 -4.384 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.751 -2.047 -3.038 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.877 -2.596 -3.854 1.00 0.00 H new ATOM 514 N THR A 36 -2.261 -7.312 -4.133 1.00 0.00 N ATOM 515 CA THR A 36 -1.519 -8.377 -4.797 1.00 0.00 C ATOM 516 C THR A 36 -2.324 -8.977 -5.943 1.00 0.00 C ATOM 517 O THR A 36 -2.311 -10.188 -6.157 1.00 0.00 O ATOM 518 CB THR A 36 -1.139 -9.497 -3.810 1.00 0.00 C ATOM 519 OG1 THR A 36 -2.267 -9.835 -2.995 1.00 0.00 O ATOM 520 CG2 THR A 36 0.022 -9.068 -2.925 1.00 0.00 C ATOM 0 H THR A 36 -1.682 -6.549 -3.784 1.00 0.00 H new ATOM 0 HA THR A 36 -0.608 -7.927 -5.193 1.00 0.00 H new ATOM 0 HB THR A 36 -0.833 -10.370 -4.386 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.018 -10.549 -2.371 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.272 -9.875 -2.236 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.888 -8.839 -3.546 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.261 -8.182 -2.357 1.00 0.00 H new ATOM 528 N GLY A 37 -3.026 -8.120 -6.679 1.00 0.00 N ATOM 529 CA GLY A 37 -3.828 -8.585 -7.796 1.00 0.00 C ATOM 530 C GLY A 37 -5.005 -9.431 -7.352 1.00 0.00 C ATOM 531 O GLY A 37 -5.722 -9.067 -6.420 1.00 0.00 O ATOM 0 H GLY A 37 -3.054 -7.113 -6.522 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.194 -7.726 -8.359 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.201 -9.166 -8.472 1.00 0.00 H new ATOM 535 N GLU A 38 -5.206 -10.561 -8.022 1.00 0.00 N ATOM 536 CA GLU A 38 -6.306 -11.459 -7.692 1.00 0.00 C ATOM 537 C GLU A 38 -7.541 -10.671 -7.264 1.00 0.00 C ATOM 538 O GLU A 38 -8.212 -11.026 -6.296 1.00 0.00 O ATOM 539 CB GLU A 38 -5.891 -12.422 -6.578 1.00 0.00 C ATOM 540 CG GLU A 38 -5.235 -13.695 -7.087 1.00 0.00 C ATOM 541 CD GLU A 38 -6.242 -14.706 -7.600 1.00 0.00 C ATOM 542 OE1 GLU A 38 -7.354 -14.772 -7.037 1.00 0.00 O ATOM 543 OE2 GLU A 38 -5.917 -15.431 -8.563 1.00 0.00 O ATOM 0 H GLU A 38 -4.622 -10.876 -8.796 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.553 -12.033 -8.585 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.201 -11.911 -5.906 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.771 -12.686 -5.991 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.537 -13.445 -7.886 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.651 -14.145 -6.284 1.00 0.00 H new ATOM 550 N ASN A 39 -7.835 -9.600 -7.994 1.00 0.00 N ATOM 551 CA ASN A 39 -8.988 -8.760 -7.690 1.00 0.00 C ATOM 552 C ASN A 39 -10.285 -9.556 -7.805 1.00 0.00 C ATOM 553 O ASN A 39 -10.405 -10.483 -8.606 1.00 0.00 O ATOM 554 CB ASN A 39 -9.030 -7.555 -8.632 1.00 0.00 C ATOM 555 CG ASN A 39 -8.962 -7.960 -10.092 1.00 0.00 C ATOM 556 OD1 ASN A 39 -9.695 -8.844 -10.537 1.00 0.00 O ATOM 557 ND2 ASN A 39 -8.080 -7.313 -10.845 1.00 0.00 N ATOM 0 H ASN A 39 -7.291 -9.293 -8.800 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.889 -8.406 -6.664 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -9.946 -6.992 -8.456 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -8.198 -6.889 -8.403 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -7.989 -7.542 -11.835 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -7.493 -6.587 -10.433 1.00 0.00 H new ATOM 564 N PRO A 40 -11.281 -9.185 -6.986 1.00 0.00 N ATOM 565 CA PRO A 40 -12.587 -9.849 -6.977 1.00 0.00 C ATOM 566 C PRO A 40 -13.390 -9.566 -8.242 1.00 0.00 C ATOM 567 O PRO A 40 -14.198 -10.389 -8.673 1.00 0.00 O ATOM 568 CB PRO A 40 -13.284 -9.246 -5.755 1.00 0.00 C ATOM 569 CG PRO A 40 -12.636 -7.918 -5.567 1.00 0.00 C ATOM 570 CD PRO A 40 -11.208 -8.088 -6.006 1.00 0.00 C ATOM 0 HA PRO A 40 -12.492 -10.934 -6.938 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -14.356 -9.143 -5.921 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -13.157 -9.877 -4.875 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -13.137 -7.152 -6.158 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -12.689 -7.602 -4.525 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -10.814 -7.175 -6.453 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -10.557 -8.340 -5.169 1.00 0.00 H new ATOM 578 N SER A 41 -13.162 -8.397 -8.833 1.00 0.00 N ATOM 579 CA SER A 41 -13.868 -8.004 -10.047 1.00 0.00 C ATOM 580 C SER A 41 -15.310 -8.500 -10.022 1.00 0.00 C ATOM 581 O SER A 41 -15.828 -8.989 -11.025 1.00 0.00 O ATOM 582 CB SER A 41 -13.149 -8.554 -11.280 1.00 0.00 C ATOM 583 OG SER A 41 -13.211 -9.969 -11.318 1.00 0.00 O ATOM 0 H SER A 41 -12.494 -7.706 -8.491 1.00 0.00 H new ATOM 0 HA SER A 41 -13.878 -6.915 -10.096 1.00 0.00 H new ATOM 0 HB2 SER A 41 -13.602 -8.143 -12.182 1.00 0.00 H new ATOM 0 HB3 SER A 41 -12.107 -8.233 -11.271 1.00 0.00 H new ATOM 0 HG SER A 41 -12.746 -10.296 -12.116 1.00 0.00 H new ATOM 589 N GLY A 42 -15.954 -8.370 -8.866 1.00 0.00 N ATOM 590 CA GLY A 42 -17.331 -8.809 -8.730 1.00 0.00 C ATOM 591 C GLY A 42 -18.234 -7.722 -8.182 1.00 0.00 C ATOM 592 O GLY A 42 -17.783 -6.779 -7.532 1.00 0.00 O ATOM 0 H GLY A 42 -15.547 -7.969 -8.021 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -17.704 -9.131 -9.702 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -17.369 -9.676 -8.070 1.00 0.00 H new ATOM 596 N PRO A 43 -19.544 -7.847 -8.446 1.00 0.00 N ATOM 597 CA PRO A 43 -20.540 -6.876 -7.984 1.00 0.00 C ATOM 598 C PRO A 43 -20.740 -6.924 -6.473 1.00 0.00 C ATOM 599 O PRO A 43 -20.687 -7.992 -5.864 1.00 0.00 O ATOM 600 CB PRO A 43 -21.818 -7.309 -8.707 1.00 0.00 C ATOM 601 CG PRO A 43 -21.626 -8.760 -8.980 1.00 0.00 C ATOM 602 CD PRO A 43 -20.152 -8.946 -9.214 1.00 0.00 C ATOM 0 HA PRO A 43 -20.239 -5.850 -8.198 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -22.700 -7.136 -8.090 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -21.960 -6.748 -9.631 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -21.967 -9.364 -8.139 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -22.202 -9.073 -9.851 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -19.809 -9.919 -8.863 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -19.902 -8.883 -10.273 1.00 0.00 H new ATOM 610 N SER A 44 -20.970 -5.760 -5.874 1.00 0.00 N ATOM 611 CA SER A 44 -21.174 -5.669 -4.433 1.00 0.00 C ATOM 612 C SER A 44 -22.662 -5.618 -4.098 1.00 0.00 C ATOM 613 O SER A 44 -23.378 -4.720 -4.539 1.00 0.00 O ATOM 614 CB SER A 44 -20.471 -4.431 -3.874 1.00 0.00 C ATOM 615 OG SER A 44 -21.099 -3.242 -4.321 1.00 0.00 O ATOM 0 H SER A 44 -21.020 -4.867 -6.364 1.00 0.00 H new ATOM 0 HA SER A 44 -20.746 -6.559 -3.973 1.00 0.00 H new ATOM 0 HB2 SER A 44 -20.481 -4.464 -2.785 1.00 0.00 H new ATOM 0 HB3 SER A 44 -19.426 -4.432 -4.183 1.00 0.00 H new ATOM 0 HG SER A 44 -22.024 -3.437 -4.578 1.00 0.00 H new ATOM 621 N SER A 45 -23.119 -6.589 -3.314 1.00 0.00 N ATOM 622 CA SER A 45 -24.521 -6.659 -2.921 1.00 0.00 C ATOM 623 C SER A 45 -24.699 -7.552 -1.697 1.00 0.00 C ATOM 624 O SER A 45 -24.068 -8.602 -1.584 1.00 0.00 O ATOM 625 CB SER A 45 -25.371 -7.186 -4.079 1.00 0.00 C ATOM 626 OG SER A 45 -26.746 -6.917 -3.866 1.00 0.00 O ATOM 0 H SER A 45 -22.538 -7.339 -2.938 1.00 0.00 H new ATOM 0 HA SER A 45 -24.852 -5.652 -2.665 1.00 0.00 H new ATOM 0 HB2 SER A 45 -25.047 -6.724 -5.012 1.00 0.00 H new ATOM 0 HB3 SER A 45 -25.220 -8.260 -4.186 1.00 0.00 H new ATOM 0 HG SER A 45 -27.268 -7.262 -4.621 1.00 0.00 H new ATOM 632 N GLY A 46 -25.565 -7.125 -0.782 1.00 0.00 N ATOM 633 CA GLY A 46 -25.811 -7.897 0.422 1.00 0.00 C ATOM 634 C GLY A 46 -26.584 -7.113 1.465 1.00 0.00 C ATOM 635 O GLY A 46 -26.058 -6.133 1.989 1.00 0.00 O ATOM 0 H GLY A 46 -26.100 -6.259 -0.853 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -26.366 -8.799 0.165 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -24.859 -8.218 0.845 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 -5.384 -0.170 -2.281 1.00 0.00 ZN