USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= -1.13 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0257 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= 0.0293 (180deg=0.00149) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -46:sc= 0.383 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -105:sc= -0.322 (180deg=-1.51!) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -27.715 -5.376 -12.005 1.00 0.00 N ATOM 2 CA THR A 1 -26.752 -6.181 -11.260 1.00 0.00 C ATOM 3 C THR A 1 -27.082 -6.197 -9.785 1.00 0.00 C ATOM 4 O THR A 1 -27.898 -5.437 -9.304 1.00 0.00 O ATOM 5 CB THR A 1 -25.294 -5.652 -11.490 1.00 0.00 C ATOM 6 OG1 THR A 1 -24.421 -6.733 -11.802 1.00 0.00 O ATOM 7 CG2 THR A 1 -24.634 -4.932 -10.296 1.00 0.00 C ATOM 0 H1 THR A 1 -27.465 -5.382 -13.015 1.00 0.00 H new ATOM 0 H2 THR A 1 -28.668 -5.773 -11.882 1.00 0.00 H new ATOM 0 H3 THR A 1 -27.699 -4.399 -11.650 1.00 0.00 H new ATOM 0 HA THR A 1 -26.812 -7.204 -11.631 1.00 0.00 H new ATOM 0 HB THR A 1 -25.421 -4.929 -12.296 1.00 0.00 H new ATOM 0 HG1 THR A 1 -23.514 -6.390 -11.945 1.00 0.00 H new ATOM 0 HG21 THR A 1 -23.630 -4.612 -10.574 1.00 0.00 H new ATOM 0 HG22 THR A 1 -25.230 -4.061 -10.022 1.00 0.00 H new ATOM 0 HG23 THR A 1 -24.576 -5.613 -9.447 1.00 0.00 H new ATOM 17 N PRO A 2 -26.430 -7.085 -9.059 1.00 0.00 N ATOM 18 CA PRO A 2 -26.484 -7.233 -7.536 1.00 0.00 C ATOM 19 C PRO A 2 -26.093 -5.984 -6.778 1.00 0.00 C ATOM 20 O PRO A 2 -26.410 -4.853 -7.196 1.00 0.00 O ATOM 21 CB PRO A 2 -25.511 -8.350 -7.173 1.00 0.00 C ATOM 22 CG PRO A 2 -25.467 -9.186 -8.462 1.00 0.00 C ATOM 23 CD PRO A 2 -25.506 -8.127 -9.568 1.00 0.00 C ATOM 0 HA PRO A 2 -27.515 -7.443 -7.253 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -24.528 -7.961 -6.908 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -25.863 -8.934 -6.323 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -24.563 -9.793 -8.518 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -26.314 -9.869 -8.528 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -24.514 -7.717 -9.759 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -25.863 -8.549 -10.507 1.00 0.00 H new ATOM 31 N ASP A 3 -25.445 -6.133 -5.640 1.00 0.00 N ATOM 32 CA ASP A 3 -24.851 -5.003 -4.931 1.00 0.00 C ATOM 33 C ASP A 3 -23.438 -4.752 -5.408 1.00 0.00 C ATOM 34 O ASP A 3 -22.488 -4.642 -4.620 1.00 0.00 O ATOM 35 CB ASP A 3 -24.918 -5.234 -3.399 1.00 0.00 C ATOM 36 CG ASP A 3 -24.542 -4.043 -2.505 1.00 0.00 C ATOM 37 OD1 ASP A 3 -25.510 -3.078 -2.474 1.00 0.00 O ATOM 38 OD2 ASP A 3 -23.482 -3.971 -1.901 1.00 0.00 O ATOM 0 H ASP A 3 -25.312 -7.033 -5.178 1.00 0.00 H new ATOM 0 HA ASP A 3 -25.426 -4.104 -5.153 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -25.932 -5.543 -3.145 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -24.260 -6.067 -3.151 1.00 0.00 H new ATOM 43 N VAL A 4 -23.268 -4.681 -6.715 1.00 0.00 N ATOM 44 CA VAL A 4 -21.944 -4.568 -7.328 1.00 0.00 C ATOM 45 C VAL A 4 -21.819 -3.275 -8.101 1.00 0.00 C ATOM 46 O VAL A 4 -21.021 -3.118 -9.039 1.00 0.00 O ATOM 47 CB VAL A 4 -21.683 -5.861 -8.213 1.00 0.00 C ATOM 48 CG1 VAL A 4 -20.732 -5.738 -9.440 1.00 0.00 C ATOM 49 CG2 VAL A 4 -21.119 -7.053 -7.399 1.00 0.00 C ATOM 0 H VAL A 4 -24.036 -4.699 -7.385 1.00 0.00 H new ATOM 0 HA VAL A 4 -21.169 -4.526 -6.563 1.00 0.00 H new ATOM 0 HB VAL A 4 -22.697 -6.016 -8.582 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -20.657 -6.704 -9.940 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -21.129 -4.999 -10.136 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -19.743 -5.425 -9.104 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -20.963 -7.904 -8.061 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -20.170 -6.767 -6.946 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -21.827 -7.327 -6.617 1.00 0.00 H new ATOM 59 N SER A 5 -22.590 -2.274 -7.693 1.00 0.00 N ATOM 60 CA SER A 5 -22.608 -0.976 -8.368 1.00 0.00 C ATOM 61 C SER A 5 -21.840 0.052 -7.569 1.00 0.00 C ATOM 62 O SER A 5 -20.924 0.719 -8.066 1.00 0.00 O ATOM 63 CB SER A 5 -24.059 -0.512 -8.647 1.00 0.00 C ATOM 64 OG SER A 5 -24.343 0.784 -8.108 1.00 0.00 O ATOM 0 H SER A 5 -23.217 -2.335 -6.891 1.00 0.00 H new ATOM 0 HA SER A 5 -22.112 -1.086 -9.332 1.00 0.00 H new ATOM 0 HB2 SER A 5 -24.230 -0.498 -9.723 1.00 0.00 H new ATOM 0 HB3 SER A 5 -24.755 -1.237 -8.223 1.00 0.00 H new ATOM 0 HG SER A 5 -25.270 1.028 -8.314 1.00 0.00 H new ATOM 70 N SER A 6 -22.201 0.189 -6.306 1.00 0.00 N ATOM 71 CA SER A 6 -21.452 1.020 -5.369 1.00 0.00 C ATOM 72 C SER A 6 -20.794 0.171 -4.305 1.00 0.00 C ATOM 73 O SER A 6 -20.779 0.510 -3.114 1.00 0.00 O ATOM 74 CB SER A 6 -22.360 2.110 -4.747 1.00 0.00 C ATOM 75 OG SER A 6 -21.628 3.258 -4.303 1.00 0.00 O ATOM 0 H SER A 6 -23.017 -0.268 -5.898 1.00 0.00 H new ATOM 0 HA SER A 6 -20.661 1.529 -5.920 1.00 0.00 H new ATOM 0 HB2 SER A 6 -23.102 2.421 -5.482 1.00 0.00 H new ATOM 0 HB3 SER A 6 -22.905 1.684 -3.904 1.00 0.00 H new ATOM 0 HG SER A 6 -22.248 3.914 -3.921 1.00 0.00 H new ATOM 81 N ALA A 7 -20.261 -0.964 -4.716 1.00 0.00 N ATOM 82 CA ALA A 7 -19.680 -1.928 -3.780 1.00 0.00 C ATOM 83 C ALA A 7 -18.238 -1.607 -3.456 1.00 0.00 C ATOM 84 O ALA A 7 -17.703 -1.999 -2.410 1.00 0.00 O ATOM 85 CB ALA A 7 -19.850 -3.327 -4.397 1.00 0.00 C ATOM 0 H ALA A 7 -20.215 -1.248 -5.694 1.00 0.00 H new ATOM 0 HA ALA A 7 -20.197 -1.883 -2.822 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -19.427 -4.075 -3.726 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -20.910 -3.532 -4.547 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -19.333 -3.367 -5.356 1.00 0.00 H new ATOM 91 N LEU A 8 -17.581 -0.900 -4.356 1.00 0.00 N ATOM 92 CA LEU A 8 -16.239 -0.383 -4.105 1.00 0.00 C ATOM 93 C LEU A 8 -16.284 0.775 -3.134 1.00 0.00 C ATOM 94 O LEU A 8 -15.357 1.009 -2.348 1.00 0.00 O ATOM 95 CB LEU A 8 -15.554 0.034 -5.438 1.00 0.00 C ATOM 96 CG LEU A 8 -14.181 0.754 -5.360 1.00 0.00 C ATOM 97 CD1 LEU A 8 -14.386 2.272 -5.259 1.00 0.00 C ATOM 98 CD2 LEU A 8 -13.321 0.268 -4.182 1.00 0.00 C ATOM 0 H LEU A 8 -17.954 -0.667 -5.276 1.00 0.00 H new ATOM 0 HA LEU A 8 -15.645 -1.177 -3.653 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -15.426 -0.864 -6.042 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -16.242 0.685 -5.977 1.00 0.00 H new ATOM 0 HG LEU A 8 -13.644 0.509 -6.276 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -13.417 2.767 -5.205 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -14.925 2.626 -6.138 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -14.962 2.503 -4.363 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -12.373 0.806 -4.177 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -13.848 0.453 -3.246 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -13.131 -0.800 -4.286 1.00 0.00 H new ATOM 110 N ASP A 9 -17.380 1.510 -3.164 1.00 0.00 N ATOM 111 CA ASP A 9 -17.638 2.560 -2.183 1.00 0.00 C ATOM 112 C ASP A 9 -17.464 2.039 -0.776 1.00 0.00 C ATOM 113 O ASP A 9 -16.868 2.690 0.093 1.00 0.00 O ATOM 114 CB ASP A 9 -19.049 3.167 -2.403 1.00 0.00 C ATOM 115 CG ASP A 9 -19.418 4.385 -1.543 1.00 0.00 C ATOM 116 OD1 ASP A 9 -18.378 5.259 -1.388 1.00 0.00 O ATOM 117 OD2 ASP A 9 -20.532 4.554 -1.070 1.00 0.00 O ATOM 0 H ASP A 9 -18.115 1.401 -3.862 1.00 0.00 H new ATOM 0 HA ASP A 9 -16.907 3.357 -2.322 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -19.137 3.452 -3.451 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -19.787 2.386 -2.221 1.00 0.00 H new ATOM 122 N LYS A 10 -18.006 0.862 -0.521 1.00 0.00 N ATOM 123 CA LYS A 10 -17.978 0.272 0.814 1.00 0.00 C ATOM 124 C LYS A 10 -16.566 0.208 1.346 1.00 0.00 C ATOM 125 O LYS A 10 -16.313 0.368 2.548 1.00 0.00 O ATOM 126 CB LYS A 10 -18.620 -1.142 0.771 1.00 0.00 C ATOM 127 CG LYS A 10 -20.164 -1.113 0.641 1.00 0.00 C ATOM 128 CD LYS A 10 -20.920 -0.984 1.966 1.00 0.00 C ATOM 129 CE LYS A 10 -21.224 -2.384 2.513 1.00 0.00 C ATOM 130 NZ LYS A 10 -21.014 -2.397 3.972 1.00 0.00 N ATOM 0 H LYS A 10 -18.475 0.289 -1.223 1.00 0.00 H new ATOM 0 HA LYS A 10 -18.555 0.902 1.491 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -18.202 -1.697 -0.069 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -18.349 -1.684 1.677 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -20.444 -0.280 -0.003 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -20.489 -2.025 0.141 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -20.324 -0.421 2.685 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -21.847 -0.430 1.817 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -22.252 -2.662 2.280 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -20.579 -3.121 2.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -21.220 -3.346 4.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -20.026 -2.149 4.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -21.648 -1.705 4.420 1.00 0.00 H new ATOM 144 N LEU A 11 -15.619 -0.041 0.460 1.00 0.00 N ATOM 145 CA LEU A 11 -14.202 0.028 0.809 1.00 0.00 C ATOM 146 C LEU A 11 -13.709 1.457 0.756 1.00 0.00 C ATOM 147 O LEU A 11 -13.828 2.216 1.728 1.00 0.00 O ATOM 148 CB LEU A 11 -13.364 -0.901 -0.115 1.00 0.00 C ATOM 149 CG LEU A 11 -13.198 -2.389 0.297 1.00 0.00 C ATOM 150 CD1 LEU A 11 -14.003 -2.677 1.572 1.00 0.00 C ATOM 151 CD2 LEU A 11 -13.620 -3.364 -0.814 1.00 0.00 C ATOM 0 H LEU A 11 -15.801 -0.294 -0.511 1.00 0.00 H new ATOM 0 HA LEU A 11 -14.078 -0.326 1.832 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.815 -0.878 -1.107 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.368 -0.468 -0.208 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.136 -2.549 0.482 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.879 -3.723 1.852 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.644 -2.040 2.381 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -15.058 -2.472 1.390 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -13.482 -4.389 -0.470 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -14.669 -3.202 -1.061 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.008 -3.193 -1.700 1.00 0.00 H new ATOM 163 N LYS A 12 -13.181 1.861 -0.384 1.00 0.00 N ATOM 164 CA LYS A 12 -12.524 3.158 -0.530 1.00 0.00 C ATOM 165 C LYS A 12 -11.367 3.298 0.435 1.00 0.00 C ATOM 166 O LYS A 12 -10.205 3.035 0.083 1.00 0.00 O ATOM 167 CB LYS A 12 -13.576 4.289 -0.345 1.00 0.00 C ATOM 168 CG LYS A 12 -13.016 5.703 -0.638 1.00 0.00 C ATOM 169 CD LYS A 12 -13.650 6.412 -1.838 1.00 0.00 C ATOM 170 CE LYS A 12 -15.177 6.396 -1.686 1.00 0.00 C ATOM 171 NZ LYS A 12 -15.800 6.259 -3.014 1.00 0.00 N ATOM 0 H LYS A 12 -13.192 1.304 -1.238 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.102 3.238 -1.532 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.423 4.098 -1.003 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -13.954 4.260 0.677 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.155 6.324 0.247 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.942 5.625 -0.807 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.290 7.439 -1.901 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.360 5.915 -2.764 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.481 5.570 -1.043 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.515 7.315 -1.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -16.795 5.978 -2.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.751 7.168 -3.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.294 5.533 -3.561 1.00 0.00 H new ATOM 185 N GLU A 13 -11.636 3.745 1.645 1.00 0.00 N ATOM 186 CA GLU A 13 -10.656 3.776 2.729 1.00 0.00 C ATOM 187 C GLU A 13 -9.752 2.563 2.744 1.00 0.00 C ATOM 188 O GLU A 13 -8.560 2.644 2.407 1.00 0.00 O ATOM 189 CB GLU A 13 -11.433 3.899 4.074 1.00 0.00 C ATOM 190 CG GLU A 13 -11.025 5.066 5.032 1.00 0.00 C ATOM 191 CD GLU A 13 -9.634 5.031 5.670 1.00 0.00 C ATOM 192 OE1 GLU A 13 -8.924 4.034 5.664 1.00 0.00 O ATOM 193 OE2 GLU A 13 -9.263 6.209 6.242 1.00 0.00 O ATOM 0 H GLU A 13 -12.552 4.103 1.914 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.998 4.632 2.578 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.493 4.007 3.843 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.319 2.961 4.617 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.111 5.999 4.475 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.759 5.107 5.837 1.00 0.00 H new ATOM 200 N PHE A 14 -10.269 1.431 3.180 1.00 0.00 N ATOM 201 CA PHE A 14 -9.487 0.211 3.383 1.00 0.00 C ATOM 202 C PHE A 14 -8.504 -0.128 2.282 1.00 0.00 C ATOM 203 O PHE A 14 -7.512 -0.853 2.549 1.00 0.00 O ATOM 204 CB PHE A 14 -10.456 -1.005 3.556 1.00 0.00 C ATOM 205 CG PHE A 14 -9.889 -2.385 3.189 1.00 0.00 C ATOM 206 CD1 PHE A 14 -9.190 -3.120 4.156 1.00 0.00 C ATOM 207 CD2 PHE A 14 -10.097 -2.938 1.924 1.00 0.00 C ATOM 208 CE1 PHE A 14 -8.718 -4.395 3.863 1.00 0.00 C ATOM 209 CE2 PHE A 14 -9.609 -4.208 1.627 1.00 0.00 C ATOM 210 CZ PHE A 14 -8.923 -4.937 2.597 1.00 0.00 C ATOM 0 H PHE A 14 -11.257 1.324 3.409 1.00 0.00 H new ATOM 0 HA PHE A 14 -8.891 0.409 4.274 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -10.785 -1.035 4.595 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.342 -0.826 2.947 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.017 -2.694 5.133 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.638 -2.380 1.174 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.193 -4.964 4.616 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.762 -4.629 0.644 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.550 -5.924 2.366 1.00 0.00 H new ATOM 220 N GLY A 15 -8.675 0.353 1.068 1.00 0.00 N ATOM 221 CA GLY A 15 -7.777 0.029 -0.041 1.00 0.00 C ATOM 222 C GLY A 15 -6.637 1.019 -0.110 1.00 0.00 C ATOM 223 O GLY A 15 -5.489 0.685 -0.429 1.00 0.00 O ATOM 0 H GLY A 15 -9.438 0.980 0.814 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.383 -0.979 0.086 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.331 0.039 -0.979 1.00 0.00 H new ATOM 227 N ASN A 16 -6.947 2.276 0.156 1.00 0.00 N ATOM 228 CA ASN A 16 -5.938 3.320 0.309 1.00 0.00 C ATOM 229 C ASN A 16 -4.898 2.950 1.342 1.00 0.00 C ATOM 230 O ASN A 16 -3.762 3.445 1.327 1.00 0.00 O ATOM 231 CB ASN A 16 -6.638 4.656 0.706 1.00 0.00 C ATOM 232 CG ASN A 16 -5.751 5.773 1.265 1.00 0.00 C ATOM 233 OD1 ASN A 16 -4.957 6.389 0.569 1.00 0.00 O ATOM 234 ND2 ASN A 16 -5.852 6.079 2.530 1.00 0.00 N ATOM 0 H ASN A 16 -7.905 2.606 0.273 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.421 3.438 -0.643 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.153 5.042 -0.174 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.403 4.429 1.449 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.274 6.822 2.923 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.509 5.575 3.126 1.00 0.00 H new ATOM 241 N THR A 17 -5.278 2.106 2.282 1.00 0.00 N ATOM 242 CA THR A 17 -4.357 1.583 3.288 1.00 0.00 C ATOM 243 C THR A 17 -3.056 1.114 2.676 1.00 0.00 C ATOM 244 O THR A 17 -1.962 1.409 3.179 1.00 0.00 O ATOM 245 CB THR A 17 -5.032 0.418 4.091 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.107 0.914 4.878 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.131 -0.332 5.096 1.00 0.00 C ATOM 0 H THR A 17 -6.233 1.760 2.375 1.00 0.00 H new ATOM 0 HA THR A 17 -4.121 2.399 3.971 1.00 0.00 H new ATOM 0 HB THR A 17 -5.326 -0.274 3.301 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.519 0.175 5.372 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.709 -1.114 5.589 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.291 -0.781 4.567 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.757 0.369 5.843 1.00 0.00 H new ATOM 255 N LEU A 18 -3.144 0.350 1.604 1.00 0.00 N ATOM 256 CA LEU A 18 -1.961 -0.154 0.910 1.00 0.00 C ATOM 257 C LEU A 18 -1.009 0.964 0.553 1.00 0.00 C ATOM 258 O LEU A 18 0.207 0.882 0.781 1.00 0.00 O ATOM 259 CB LEU A 18 -2.375 -0.952 -0.359 1.00 0.00 C ATOM 260 CG LEU A 18 -3.559 -1.950 -0.241 1.00 0.00 C ATOM 261 CD1 LEU A 18 -3.297 -3.185 -1.114 1.00 0.00 C ATOM 262 CD2 LEU A 18 -3.823 -2.389 1.209 1.00 0.00 C ATOM 0 H LEU A 18 -4.028 0.059 1.187 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.437 -0.826 1.589 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.622 -0.232 -1.140 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.503 -1.508 -0.702 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.449 -1.427 -0.590 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.133 -3.878 -1.024 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.190 -2.879 -2.155 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.381 -3.676 -0.784 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.661 -3.086 1.231 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.934 -2.877 1.609 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.061 -1.516 1.816 1.00 0.00 H new ATOM 274 N GLU A 19 -1.541 2.041 0.007 1.00 0.00 N ATOM 275 CA GLU A 19 -0.729 3.127 -0.539 1.00 0.00 C ATOM 276 C GLU A 19 -0.471 4.223 0.469 1.00 0.00 C ATOM 277 O GLU A 19 -0.364 5.411 0.120 1.00 0.00 O ATOM 278 CB GLU A 19 -1.467 3.691 -1.789 1.00 0.00 C ATOM 279 CG GLU A 19 -0.626 4.529 -2.808 1.00 0.00 C ATOM 280 CD GLU A 19 -1.042 5.978 -3.075 1.00 0.00 C ATOM 281 OE1 GLU A 19 -1.273 6.779 -2.179 1.00 0.00 O ATOM 282 OE2 GLU A 19 -1.133 6.288 -4.398 1.00 0.00 O ATOM 0 H GLU A 19 -2.546 2.194 -0.073 1.00 0.00 H new ATOM 0 HA GLU A 19 0.251 2.734 -0.810 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.907 2.851 -2.327 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.291 4.314 -1.441 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.406 4.539 -2.458 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.635 4.000 -3.761 1.00 0.00 H new ATOM 289 N ASP A 20 -0.390 3.863 1.736 1.00 0.00 N ATOM 290 CA ASP A 20 0.023 4.801 2.778 1.00 0.00 C ATOM 291 C ASP A 20 1.065 4.188 3.684 1.00 0.00 C ATOM 292 O ASP A 20 2.104 4.790 3.989 1.00 0.00 O ATOM 293 CB ASP A 20 -1.212 5.302 3.571 1.00 0.00 C ATOM 294 CG ASP A 20 -1.214 6.783 3.979 1.00 0.00 C ATOM 295 OD1 ASP A 20 -0.511 7.017 5.128 1.00 0.00 O ATOM 296 OD2 ASP A 20 -1.800 7.649 3.345 1.00 0.00 O ATOM 0 H ASP A 20 -0.604 2.925 2.075 1.00 0.00 H new ATOM 0 HA ASP A 20 0.487 5.665 2.303 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.102 5.113 2.970 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.304 4.700 4.475 1.00 0.00 H new ATOM 301 N LYS A 21 0.795 2.984 4.155 1.00 0.00 N ATOM 302 CA LYS A 21 1.754 2.224 4.953 1.00 0.00 C ATOM 303 C LYS A 21 2.860 1.647 4.099 1.00 0.00 C ATOM 304 O LYS A 21 3.935 1.274 4.599 1.00 0.00 O ATOM 305 CB LYS A 21 1.006 1.099 5.721 1.00 0.00 C ATOM 306 CG LYS A 21 0.310 0.069 4.798 1.00 0.00 C ATOM 307 CD LYS A 21 1.247 -0.953 4.149 1.00 0.00 C ATOM 308 CE LYS A 21 0.899 -2.356 4.664 1.00 0.00 C ATOM 309 NZ LYS A 21 1.781 -2.695 5.795 1.00 0.00 N ATOM 0 H LYS A 21 -0.090 2.502 3.999 1.00 0.00 H new ATOM 0 HA LYS A 21 2.224 2.901 5.667 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.715 0.577 6.363 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.259 1.552 6.373 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.442 -0.466 5.378 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.218 0.607 4.011 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.149 -0.916 3.064 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.284 -0.713 4.384 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.144 -2.392 4.979 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.016 -3.088 3.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.546 -3.646 6.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.772 -2.677 5.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.648 -2.002 6.559 1.00 0.00 H new ATOM 323 N ALA A 22 2.622 1.530 2.807 1.00 0.00 N ATOM 324 CA ALA A 22 3.665 1.147 1.859 1.00 0.00 C ATOM 325 C ALA A 22 4.535 2.330 1.503 1.00 0.00 C ATOM 326 O ALA A 22 5.703 2.187 1.115 1.00 0.00 O ATOM 327 CB ALA A 22 2.976 0.526 0.632 1.00 0.00 C ATOM 0 H ALA A 22 1.710 1.695 2.382 1.00 0.00 H new ATOM 0 HA ALA A 22 4.338 0.411 2.300 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.730 0.229 -0.097 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.404 -0.349 0.940 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.305 1.258 0.182 1.00 0.00 H new ATOM 333 N ARG A 23 3.974 3.521 1.601 1.00 0.00 N ATOM 334 CA ARG A 23 4.738 4.756 1.443 1.00 0.00 C ATOM 335 C ARG A 23 5.841 4.853 2.471 1.00 0.00 C ATOM 336 O ARG A 23 6.995 5.182 2.160 1.00 0.00 O ATOM 337 CB ARG A 23 3.766 5.965 1.543 1.00 0.00 C ATOM 338 CG ARG A 23 3.723 6.876 0.286 1.00 0.00 C ATOM 339 CD ARG A 23 2.719 6.374 -0.764 1.00 0.00 C ATOM 340 NE ARG A 23 2.869 7.186 -1.997 1.00 0.00 N ATOM 341 CZ ARG A 23 2.831 6.729 -3.242 1.00 0.00 C ATOM 342 NH1 ARG A 23 2.647 5.482 -3.560 1.00 0.00 N ATOM 343 NH2 ARG A 23 2.987 7.580 -4.194 1.00 0.00 N ATOM 0 H ARG A 23 2.982 3.665 1.791 1.00 0.00 H new ATOM 0 HA ARG A 23 5.218 4.760 0.464 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.761 5.589 1.736 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.051 6.571 2.403 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.457 7.890 0.584 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.717 6.925 -0.159 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.896 5.321 -0.982 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.701 6.454 -0.381 1.00 0.00 H new ATOM 0 HE ARG A 23 3.015 8.188 -1.876 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.520 4.783 -2.829 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.630 5.203 -4.541 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.133 8.566 -3.978 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.964 7.269 -5.165 1.00 0.00 H new ATOM 357 N GLU A 24 5.503 4.595 3.721 1.00 0.00 N ATOM 358 CA GLU A 24 6.425 4.806 4.834 1.00 0.00 C ATOM 359 C GLU A 24 7.437 3.689 4.925 1.00 0.00 C ATOM 360 O GLU A 24 8.621 3.902 5.218 1.00 0.00 O ATOM 361 CB GLU A 24 5.594 4.920 6.143 1.00 0.00 C ATOM 362 CG GLU A 24 4.362 5.884 6.124 1.00 0.00 C ATOM 363 CD GLU A 24 3.204 5.606 7.085 1.00 0.00 C ATOM 364 OE1 GLU A 24 3.083 4.294 7.432 1.00 0.00 O ATOM 365 OE2 GLU A 24 2.458 6.482 7.501 1.00 0.00 O ATOM 0 H GLU A 24 4.589 4.236 3.998 1.00 0.00 H new ATOM 0 HA GLU A 24 6.987 5.726 4.675 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.240 3.923 6.406 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.263 5.242 6.941 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.726 6.891 6.326 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.959 5.887 5.111 1.00 0.00 H new ATOM 372 N LEU A 25 6.981 2.470 4.702 1.00 0.00 N ATOM 373 CA LEU A 25 7.866 1.311 4.627 1.00 0.00 C ATOM 374 C LEU A 25 8.823 1.410 3.462 1.00 0.00 C ATOM 375 O LEU A 25 9.886 0.768 3.444 1.00 0.00 O ATOM 376 CB LEU A 25 7.035 -0.002 4.545 1.00 0.00 C ATOM 377 CG LEU A 25 7.609 -1.179 3.710 1.00 0.00 C ATOM 378 CD1 LEU A 25 7.097 -2.517 4.263 1.00 0.00 C ATOM 379 CD2 LEU A 25 7.265 -1.071 2.215 1.00 0.00 C ATOM 0 H LEU A 25 5.994 2.251 4.568 1.00 0.00 H new ATOM 0 HA LEU A 25 8.464 1.293 5.538 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.877 -0.361 5.562 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.055 0.248 4.139 1.00 0.00 H new ATOM 0 HG LEU A 25 8.694 -1.128 3.797 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.505 -3.336 3.670 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.413 -2.627 5.300 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.008 -2.539 4.211 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.692 -1.920 1.681 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.182 -1.071 2.090 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.677 -0.145 1.813 1.00 0.00 H new ATOM 391 N ILE A 26 8.465 2.185 2.456 1.00 0.00 N ATOM 392 CA ILE A 26 9.344 2.431 1.315 1.00 0.00 C ATOM 393 C ILE A 26 10.568 3.214 1.727 1.00 0.00 C ATOM 394 O ILE A 26 11.644 3.109 1.121 1.00 0.00 O ATOM 395 CB ILE A 26 8.567 3.139 0.131 1.00 0.00 C ATOM 396 CG1 ILE A 26 7.991 2.164 -0.946 1.00 0.00 C ATOM 397 CG2 ILE A 26 9.430 4.213 -0.601 1.00 0.00 C ATOM 398 CD1 ILE A 26 6.649 2.581 -1.582 1.00 0.00 C ATOM 0 H ILE A 26 7.565 2.661 2.401 1.00 0.00 H new ATOM 0 HA ILE A 26 9.686 1.465 0.944 1.00 0.00 H new ATOM 0 HB ILE A 26 7.729 3.614 0.641 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.729 2.054 -1.741 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.865 1.182 -0.489 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.846 4.665 -1.403 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.730 4.984 0.109 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.318 3.741 -1.021 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.345 1.832 -2.314 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.888 2.660 -0.806 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.765 3.545 -2.076 1.00 0.00 H new ATOM 410 N SER A 27 10.422 4.037 2.749 1.00 0.00 N ATOM 411 CA SER A 27 11.556 4.736 3.347 1.00 0.00 C ATOM 412 C SER A 27 12.474 3.768 4.057 1.00 0.00 C ATOM 413 O SER A 27 13.706 3.853 3.973 1.00 0.00 O ATOM 414 CB SER A 27 11.073 5.863 4.294 1.00 0.00 C ATOM 415 OG SER A 27 11.434 5.635 5.661 1.00 0.00 O ATOM 0 H SER A 27 9.525 4.242 3.188 1.00 0.00 H new ATOM 0 HA SER A 27 12.129 5.203 2.546 1.00 0.00 H new ATOM 0 HB2 SER A 27 11.495 6.813 3.965 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.989 5.953 4.220 1.00 0.00 H new ATOM 0 HG SER A 27 11.107 6.375 6.214 1.00 0.00 H new ATOM 421 N ARG A 28 11.885 2.843 4.792 1.00 0.00 N ATOM 422 CA ARG A 28 12.633 1.758 5.422 1.00 0.00 C ATOM 423 C ARG A 28 13.351 0.900 4.406 1.00 0.00 C ATOM 424 O ARG A 28 14.407 0.309 4.689 1.00 0.00 O ATOM 425 CB ARG A 28 11.652 0.908 6.279 1.00 0.00 C ATOM 426 CG ARG A 28 12.225 -0.440 6.789 1.00 0.00 C ATOM 427 CD ARG A 28 11.199 -1.579 6.722 1.00 0.00 C ATOM 428 NE ARG A 28 11.586 -2.616 7.711 1.00 0.00 N ATOM 429 CZ ARG A 28 12.485 -3.571 7.514 1.00 0.00 C ATOM 430 NH1 ARG A 28 13.159 -3.728 6.414 1.00 0.00 N ATOM 431 NH2 ARG A 28 12.698 -4.394 8.479 1.00 0.00 N ATOM 0 H ARG A 28 10.881 2.817 4.972 1.00 0.00 H new ATOM 0 HA ARG A 28 13.405 2.187 6.061 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.338 1.500 7.138 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.759 0.705 5.688 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.099 -0.707 6.195 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.564 -0.321 7.818 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.199 -1.202 6.939 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.169 -2.004 5.719 1.00 0.00 H new ATOM 0 HE ARG A 28 11.121 -2.592 8.619 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.011 -3.092 5.630 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.836 -4.487 6.334 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.184 -4.298 9.354 1.00 0.00 H new ATOM 0 HH22 ARG A 28 13.381 -5.143 8.369 1.00 0.00 H new ATOM 445 N ILE A 29 12.810 0.810 3.206 1.00 0.00 N ATOM 446 CA ILE A 29 13.315 -0.113 2.193 1.00 0.00 C ATOM 447 C ILE A 29 14.541 0.447 1.510 1.00 0.00 C ATOM 448 O ILE A 29 15.493 -0.274 1.182 1.00 0.00 O ATOM 449 CB ILE A 29 12.185 -0.501 1.154 1.00 0.00 C ATOM 450 CG1 ILE A 29 11.269 -1.684 1.606 1.00 0.00 C ATOM 451 CG2 ILE A 29 12.750 -0.837 -0.261 1.00 0.00 C ATOM 452 CD1 ILE A 29 11.844 -2.612 2.697 1.00 0.00 C ATOM 0 H ILE A 29 12.013 1.369 2.902 1.00 0.00 H new ATOM 0 HA ILE A 29 13.616 -1.032 2.696 1.00 0.00 H new ATOM 0 HB ILE A 29 11.577 0.402 1.106 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.329 -1.270 1.969 1.00 0.00 H new ATOM 0 HG13 ILE A 29 11.034 -2.289 0.730 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.928 -1.095 -0.929 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.280 0.029 -0.656 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.437 -1.680 -0.188 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.120 -3.394 2.928 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.767 -3.067 2.338 1.00 0.00 H new ATOM 0 HD13 ILE A 29 12.051 -2.032 3.596 1.00 0.00 H new ATOM 464 N LYS A 30 14.549 1.751 1.306 1.00 0.00 N ATOM 465 CA LYS A 30 15.662 2.427 0.644 1.00 0.00 C ATOM 466 C LYS A 30 16.931 2.325 1.457 1.00 0.00 C ATOM 467 O LYS A 30 18.047 2.288 0.917 1.00 0.00 O ATOM 468 CB LYS A 30 15.286 3.914 0.392 1.00 0.00 C ATOM 469 CG LYS A 30 16.310 4.918 0.977 1.00 0.00 C ATOM 470 CD LYS A 30 16.056 5.321 2.432 1.00 0.00 C ATOM 471 CE LYS A 30 16.748 6.662 2.715 1.00 0.00 C ATOM 472 NZ LYS A 30 15.743 7.651 3.143 1.00 0.00 N ATOM 0 H LYS A 30 13.792 2.373 1.590 1.00 0.00 H new ATOM 0 HA LYS A 30 15.850 1.936 -0.311 1.00 0.00 H new ATOM 0 HB2 LYS A 30 15.198 4.081 -0.681 1.00 0.00 H new ATOM 0 HB3 LYS A 30 14.306 4.112 0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 30 17.307 4.483 0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 30 16.309 5.817 0.360 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.985 5.405 2.616 1.00 0.00 H new ATOM 0 HD3 LYS A 30 16.436 4.553 3.106 1.00 0.00 H new ATOM 0 HE2 LYS A 30 17.504 6.537 3.490 1.00 0.00 H new ATOM 0 HE3 LYS A 30 17.263 7.014 1.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 16.210 8.560 3.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 15.037 7.777 2.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.271 7.315 4.007 1.00 0.00 H new ATOM 486 N GLN A 31 16.793 2.305 2.769 1.00 0.00 N ATOM 487 CA GLN A 31 17.937 2.365 3.678 1.00 0.00 C ATOM 488 C GLN A 31 18.419 0.988 4.070 1.00 0.00 C ATOM 489 O GLN A 31 18.731 0.717 5.240 1.00 0.00 O ATOM 490 CB GLN A 31 17.522 3.175 4.928 1.00 0.00 C ATOM 491 CG GLN A 31 18.573 4.201 5.464 1.00 0.00 C ATOM 492 CD GLN A 31 18.440 4.728 6.899 1.00 0.00 C ATOM 493 OE1 GLN A 31 17.550 5.506 7.204 1.00 0.00 O ATOM 494 NE2 GLN A 31 19.297 4.356 7.815 1.00 0.00 N ATOM 0 H GLN A 31 15.890 2.247 3.240 1.00 0.00 H new ATOM 0 HA GLN A 31 18.769 2.853 3.170 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.603 3.714 4.698 1.00 0.00 H new ATOM 0 HB3 GLN A 31 17.288 2.474 5.729 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.557 3.741 5.373 1.00 0.00 H new ATOM 0 HG3 GLN A 31 18.561 5.062 4.796 1.00 0.00 H new ATOM 0 HE21 GLN A 31 20.047 3.707 7.578 1.00 0.00 H new ATOM 0 HE22 GLN A 31 19.215 4.715 8.766 1.00 0.00 H new ATOM 503 N SER A 32 18.500 0.091 3.105 1.00 0.00 N ATOM 504 CA SER A 32 19.103 -1.223 3.315 1.00 0.00 C ATOM 505 C SER A 32 19.405 -1.913 2.005 1.00 0.00 C ATOM 506 O SER A 32 19.386 -3.150 1.904 1.00 0.00 O ATOM 507 CB SER A 32 18.200 -2.099 4.219 1.00 0.00 C ATOM 508 OG SER A 32 18.840 -3.308 4.643 1.00 0.00 O ATOM 0 H SER A 32 18.154 0.246 2.158 1.00 0.00 H new ATOM 0 HA SER A 32 20.055 -1.076 3.826 1.00 0.00 H new ATOM 0 HB2 SER A 32 17.905 -1.523 5.096 1.00 0.00 H new ATOM 0 HB3 SER A 32 17.286 -2.348 3.679 1.00 0.00 H new ATOM 0 HG SER A 32 19.278 -3.733 3.876 1.00 0.00 H new ATOM 514 N GLU A 33 19.664 -1.138 0.970 1.00 0.00 N ATOM 515 CA GLU A 33 19.973 -1.677 -0.355 1.00 0.00 C ATOM 516 C GLU A 33 21.180 -1.002 -0.964 1.00 0.00 C ATOM 517 O GLU A 33 21.333 -0.932 -2.193 1.00 0.00 O ATOM 518 CB GLU A 33 18.713 -1.485 -1.246 1.00 0.00 C ATOM 519 CG GLU A 33 17.939 -2.776 -1.671 1.00 0.00 C ATOM 520 CD GLU A 33 17.856 -3.128 -3.158 1.00 0.00 C ATOM 521 OE1 GLU A 33 17.229 -2.457 -3.968 1.00 0.00 O ATOM 522 OE2 GLU A 33 18.541 -4.256 -3.494 1.00 0.00 O ATOM 0 H GLU A 33 19.668 -0.119 1.016 1.00 0.00 H new ATOM 0 HA GLU A 33 20.224 -2.735 -0.275 1.00 0.00 H new ATOM 0 HB2 GLU A 33 18.019 -0.834 -0.715 1.00 0.00 H new ATOM 0 HB3 GLU A 33 19.015 -0.958 -2.151 1.00 0.00 H new ATOM 0 HG2 GLU A 33 18.398 -3.621 -1.157 1.00 0.00 H new ATOM 0 HG3 GLU A 33 16.920 -2.689 -1.295 1.00 0.00 H new ATOM 529 N LEU A 34 22.048 -0.471 -0.125 1.00 0.00 N ATOM 530 CA LEU A 34 23.168 0.354 -0.580 1.00 0.00 C ATOM 531 C LEU A 34 24.072 -0.403 -1.532 1.00 0.00 C ATOM 532 O LEU A 34 24.548 0.106 -2.555 1.00 0.00 O ATOM 533 CB LEU A 34 23.992 0.854 0.650 1.00 0.00 C ATOM 534 CG LEU A 34 24.587 -0.270 1.557 1.00 0.00 C ATOM 535 CD1 LEU A 34 25.730 0.289 2.412 1.00 0.00 C ATOM 536 CD2 LEU A 34 23.546 -0.937 2.479 1.00 0.00 C ATOM 0 H LEU A 34 22.004 -0.594 0.887 1.00 0.00 H new ATOM 0 HA LEU A 34 22.756 1.207 -1.119 1.00 0.00 H new ATOM 0 HB2 LEU A 34 24.810 1.478 0.289 1.00 0.00 H new ATOM 0 HB3 LEU A 34 23.352 1.490 1.261 1.00 0.00 H new ATOM 0 HG LEU A 34 24.953 -1.040 0.878 1.00 0.00 H new ATOM 0 HD11 LEU A 34 26.136 -0.504 3.040 1.00 0.00 H new ATOM 0 HD12 LEU A 34 26.515 0.676 1.762 1.00 0.00 H new ATOM 0 HD13 LEU A 34 25.352 1.094 3.043 1.00 0.00 H new ATOM 0 HD21 LEU A 34 24.031 -1.707 3.079 1.00 0.00 H new ATOM 0 HD22 LEU A 34 23.109 -0.186 3.137 1.00 0.00 H new ATOM 0 HD23 LEU A 34 22.761 -1.390 1.874 1.00 0.00 H new ATOM 548 N SER A 35 24.298 -1.661 -1.214 1.00 0.00 N ATOM 549 CA SER A 35 24.996 -2.605 -2.087 1.00 0.00 C ATOM 550 C SER A 35 24.558 -4.020 -1.735 1.00 0.00 C ATOM 551 O SER A 35 25.256 -5.022 -1.918 1.00 0.00 O ATOM 552 CB SER A 35 26.533 -2.441 -2.014 1.00 0.00 C ATOM 553 OG SER A 35 27.017 -2.249 -0.680 1.00 0.00 O ATOM 0 H SER A 35 24.000 -2.071 -0.329 1.00 0.00 H new ATOM 0 HA SER A 35 24.726 -2.394 -3.122 1.00 0.00 H new ATOM 0 HB2 SER A 35 27.007 -3.324 -2.442 1.00 0.00 H new ATOM 0 HB3 SER A 35 26.831 -1.591 -2.628 1.00 0.00 H new ATOM 0 HG SER A 35 27.992 -2.153 -0.696 1.00 0.00 H new ATOM 559 N ALA A 36 23.357 -4.089 -1.173 1.00 0.00 N ATOM 560 CA ALA A 36 22.859 -5.286 -0.508 1.00 0.00 C ATOM 561 C ALA A 36 22.996 -6.510 -1.382 1.00 0.00 C ATOM 562 O ALA A 36 23.749 -7.447 -1.086 1.00 0.00 O ATOM 563 CB ALA A 36 21.399 -5.024 -0.094 1.00 0.00 C ATOM 0 H ALA A 36 22.698 -3.311 -1.166 1.00 0.00 H new ATOM 0 HA ALA A 36 23.456 -5.496 0.379 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.999 -5.905 0.407 1.00 0.00 H new ATOM 0 HB2 ALA A 36 21.361 -4.172 0.584 1.00 0.00 H new ATOM 0 HB3 ALA A 36 20.802 -4.809 -0.981 1.00 0.00 H new ATOM 569 N LYS A 37 22.244 -6.532 -2.466 1.00 0.00 N ATOM 570 CA LYS A 37 22.324 -7.613 -3.445 1.00 0.00 C ATOM 571 C LYS A 37 22.331 -7.067 -4.854 1.00 0.00 C ATOM 572 O LYS A 37 21.870 -7.711 -5.806 1.00 0.00 O ATOM 573 CB LYS A 37 21.136 -8.592 -3.235 1.00 0.00 C ATOM 574 CG LYS A 37 21.534 -10.082 -3.373 1.00 0.00 C ATOM 575 CD LYS A 37 20.360 -11.050 -3.542 1.00 0.00 C ATOM 576 CE LYS A 37 19.677 -10.787 -4.890 1.00 0.00 C ATOM 577 NZ LYS A 37 18.497 -9.929 -4.683 1.00 0.00 N ATOM 0 H LYS A 37 21.563 -5.809 -2.697 1.00 0.00 H new ATOM 0 HA LYS A 37 23.259 -8.154 -3.299 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.710 -8.428 -2.245 1.00 0.00 H new ATOM 0 HB3 LYS A 37 20.355 -8.364 -3.960 1.00 0.00 H new ATOM 0 HG2 LYS A 37 22.199 -10.187 -4.230 1.00 0.00 H new ATOM 0 HG3 LYS A 37 22.103 -10.374 -2.490 1.00 0.00 H new ATOM 0 HD2 LYS A 37 20.713 -12.080 -3.495 1.00 0.00 H new ATOM 0 HD3 LYS A 37 19.647 -10.920 -2.728 1.00 0.00 H new ATOM 0 HE2 LYS A 37 20.374 -10.305 -5.575 1.00 0.00 H new ATOM 0 HE3 LYS A 37 19.379 -11.730 -5.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 17.633 -10.502 -4.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 18.543 -9.498 -3.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 18.481 -9.180 -5.404 1.00 0.00 H new ATOM 591 N MET A 38 22.869 -5.872 -5.014 1.00 0.00 N ATOM 592 CA MET A 38 22.857 -5.182 -6.301 1.00 0.00 C ATOM 593 C MET A 38 23.838 -5.811 -7.261 1.00 0.00 C ATOM 594 O MET A 38 24.999 -6.173 -6.896 1.00 0.00 O ATOM 595 CB MET A 38 23.172 -3.675 -6.094 1.00 0.00 C ATOM 596 CG MET A 38 22.180 -2.684 -6.739 1.00 0.00 C ATOM 597 SD MET A 38 22.956 -1.876 -8.149 1.00 0.00 S ATOM 598 CE MET A 38 23.216 -0.255 -7.417 1.00 0.00 C ATOM 599 OXT MET A 38 23.434 -5.954 -8.457 1.00 0.00 O ATOM 0 H MET A 38 23.325 -5.351 -4.265 1.00 0.00 H new ATOM 0 HA MET A 38 21.863 -5.276 -6.738 1.00 0.00 H new ATOM 0 HB2 MET A 38 23.210 -3.475 -5.023 1.00 0.00 H new ATOM 0 HB3 MET A 38 24.167 -3.474 -6.491 1.00 0.00 H new ATOM 0 HG2 MET A 38 21.281 -3.211 -7.059 1.00 0.00 H new ATOM 0 HG3 MET A 38 21.868 -1.939 -6.007 1.00 0.00 H new ATOM 0 HE1 MET A 38 23.694 0.401 -8.145 1.00 0.00 H new ATOM 0 HE2 MET A 38 22.256 0.169 -7.122 1.00 0.00 H new ATOM 0 HE3 MET A 38 23.856 -0.350 -6.540 1.00 0.00 H new TER 609 MET A 38