USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 368 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 36 THR OG1 : rot 180:sc= -0.0845 USER MOD Set 1.2: A 38 THR OG1 : rot -80:sc= -0.0456 USER MOD Set 1.3: A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 34:sc= 0.657 USER MOD Single : A 4 GLN : amide:sc= -0.158 K(o=-0.16,f=-5!) USER MOD Single : A 15 HIS : no HD1:sc= -0.453 X(o=-0.45,f=-0.85) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot -67:sc= 1.11 USER MOD Single : A 21 LYS NZ :NH3+ -118:sc= -0.167 (180deg=-2.73) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.217 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -115:sc= -7.75! (180deg=-10.8!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 144:sc= -1.79 (180deg=-4.26!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.0703 USER MOD Single : A 53 GLN : amide:sc=-0.00294 X(o=-0.0029,f=-0.28) USER MOD Single : A 54 THR OG1 : rot 32:sc= 0.213! USER MOD Single : A 56 MET CE :methyl -156:sc= -0.31 (180deg=-1.17) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.0322 USER MOD Single : A 58 GLN : amide:sc= -0.776 K(o=-0.78,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.155 7.419 3.305 1.00 0.00 N ATOM 2 CA MET A 1 -4.675 8.756 2.866 1.00 0.00 C ATOM 3 C MET A 1 -3.208 8.961 3.226 1.00 0.00 C ATOM 4 O MET A 1 -2.799 8.712 4.359 1.00 0.00 O ATOM 5 CB MET A 1 -5.538 9.826 3.538 1.00 0.00 C ATOM 6 CG MET A 1 -5.127 11.246 3.188 1.00 0.00 C ATOM 7 SD MET A 1 -6.089 12.486 4.076 1.00 0.00 S ATOM 8 CE MET A 1 -7.157 13.084 2.768 1.00 0.00 C ATOM 0 H1 MET A 1 -6.156 7.308 3.047 1.00 0.00 H new ATOM 0 H2 MET A 1 -4.593 6.678 2.839 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.052 7.335 4.336 1.00 0.00 H new ATOM 0 HA MET A 1 -4.759 8.829 1.782 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.578 9.676 3.249 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.485 9.697 4.619 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.070 11.381 3.416 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.244 11.400 2.115 1.00 0.00 H new ATOM 0 HE1 MET A 1 -7.815 13.859 3.161 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.550 13.497 1.963 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.757 12.260 2.383 1.00 0.00 H new ATOM 20 N THR A 2 -2.425 9.417 2.251 1.00 0.00 N ATOM 21 CA THR A 2 -0.999 9.660 2.454 1.00 0.00 C ATOM 22 C THR A 2 -0.324 8.467 3.125 1.00 0.00 C ATOM 23 O THR A 2 -0.965 7.455 3.411 1.00 0.00 O ATOM 24 CB THR A 2 -0.785 10.926 3.290 1.00 0.00 C ATOM 25 OG1 THR A 2 0.564 11.352 3.213 1.00 0.00 O ATOM 26 CG2 THR A 2 -1.129 10.753 4.753 1.00 0.00 C ATOM 0 H THR A 2 -2.756 9.626 1.309 1.00 0.00 H new ATOM 0 HA THR A 2 -0.543 9.801 1.474 1.00 0.00 H new ATOM 0 HB THR A 2 -1.462 11.667 2.865 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.920 11.151 2.322 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.953 11.690 5.281 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.178 10.474 4.850 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.504 9.970 5.184 1.00 0.00 H new ATOM 31 N ARG A 3 0.982 8.584 3.355 1.00 0.00 N ATOM 32 CA ARG A 3 1.753 7.519 3.990 1.00 0.00 C ATOM 33 C ARG A 3 1.427 6.158 3.378 1.00 0.00 C ATOM 34 O ARG A 3 1.408 5.143 4.074 1.00 0.00 O ATOM 35 CB ARG A 3 1.476 7.490 5.495 1.00 0.00 C ATOM 36 CG ARG A 3 2.692 7.124 6.330 1.00 0.00 C ATOM 37 CD ARG A 3 3.701 8.259 6.374 1.00 0.00 C ATOM 38 NE ARG A 3 4.324 8.388 7.689 1.00 0.00 N ATOM 39 CZ ARG A 3 3.662 8.743 8.785 1.00 0.00 C ATOM 40 NH1 ARG A 3 2.364 9.004 8.722 1.00 0.00 N ATOM 41 NH2 ARG A 3 4.299 8.836 9.945 1.00 0.00 N ATOM 0 H ARG A 3 1.530 9.409 3.110 1.00 0.00 H new ATOM 0 HA ARG A 3 2.810 7.726 3.821 1.00 0.00 H new ATOM 0 HB2 ARG A 3 1.112 8.469 5.808 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.679 6.774 5.696 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.377 6.877 7.344 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.164 6.233 5.916 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.472 8.088 5.623 1.00 0.00 H new ATOM 0 HD3 ARG A 3 3.206 9.195 6.114 1.00 0.00 H new ATOM 0 HE ARG A 3 5.322 8.195 7.770 1.00 0.00 H new ATOM 0 HH11 ARG A 3 1.872 8.932 7.831 1.00 0.00 H new ATOM 0 HH12 ARG A 3 1.857 9.276 9.564 1.00 0.00 H new ATOM 0 HH21 ARG A 3 5.298 8.635 9.996 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.790 9.109 10.786 1.00 0.00 H new ATOM 55 N GLN A 4 1.169 6.146 2.075 1.00 0.00 N ATOM 56 CA GLN A 4 0.839 4.911 1.375 1.00 0.00 C ATOM 57 C GLN A 4 2.022 3.937 1.370 1.00 0.00 C ATOM 58 O GLN A 4 1.864 2.751 1.099 1.00 0.00 O ATOM 59 CB GLN A 4 0.391 5.206 -0.061 1.00 0.00 C ATOM 60 CG GLN A 4 -1.114 5.153 -0.261 1.00 0.00 C ATOM 61 CD GLN A 4 -1.795 6.462 0.087 1.00 0.00 C ATOM 62 OE1 GLN A 4 -1.137 7.464 0.363 1.00 0.00 O ATOM 63 NE2 GLN A 4 -3.123 6.459 0.074 1.00 0.00 N ATOM 0 H GLN A 4 1.182 6.977 1.483 1.00 0.00 H new ATOM 0 HA GLN A 4 0.015 4.440 1.911 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.751 6.194 -0.347 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.862 4.488 -0.733 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.330 4.900 -1.299 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.531 4.356 0.355 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.629 5.605 -0.161 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.637 7.311 0.299 1.00 0.00 H new ATOM 70 N GLU A 5 3.210 4.434 1.677 1.00 0.00 N ATOM 71 CA GLU A 5 4.406 3.598 1.677 1.00 0.00 C ATOM 72 C GLU A 5 4.354 2.522 2.752 1.00 0.00 C ATOM 73 O GLU A 5 4.771 1.386 2.526 1.00 0.00 O ATOM 74 CB GLU A 5 5.637 4.464 1.893 1.00 0.00 C ATOM 75 CG GLU A 5 6.813 4.072 1.016 1.00 0.00 C ATOM 76 CD GLU A 5 7.076 5.073 -0.091 1.00 0.00 C ATOM 77 OE1 GLU A 5 6.929 6.287 0.161 1.00 0.00 O ATOM 78 OE2 GLU A 5 7.430 4.644 -1.209 1.00 0.00 O ATOM 0 H GLU A 5 3.374 5.409 1.929 1.00 0.00 H new ATOM 0 HA GLU A 5 4.456 3.101 0.708 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.379 5.505 1.697 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.937 4.401 2.939 1.00 0.00 H new ATOM 0 HG2 GLU A 5 7.706 3.977 1.634 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.623 3.093 0.577 1.00 0.00 H new ATOM 85 N GLU A 6 3.893 2.896 3.935 1.00 0.00 N ATOM 86 CA GLU A 6 3.849 1.968 5.058 1.00 0.00 C ATOM 87 C GLU A 6 3.095 0.696 4.696 1.00 0.00 C ATOM 88 O GLU A 6 3.632 -0.410 4.797 1.00 0.00 O ATOM 89 CB GLU A 6 3.201 2.637 6.270 1.00 0.00 C ATOM 90 CG GLU A 6 3.977 3.840 6.781 1.00 0.00 C ATOM 91 CD GLU A 6 5.019 3.464 7.817 1.00 0.00 C ATOM 92 OE1 GLU A 6 4.776 2.508 8.583 1.00 0.00 O ATOM 93 OE2 GLU A 6 6.078 4.125 7.861 1.00 0.00 O ATOM 0 H GLU A 6 3.545 3.832 4.144 1.00 0.00 H new ATOM 0 HA GLU A 6 4.874 1.693 5.306 1.00 0.00 H new ATOM 0 HB2 GLU A 6 2.191 2.951 6.006 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.108 1.906 7.073 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.466 4.335 5.942 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.282 4.559 7.214 1.00 0.00 H new ATOM 100 N LEU A 7 1.865 0.852 4.230 1.00 0.00 N ATOM 101 CA LEU A 7 1.073 -0.297 3.829 1.00 0.00 C ATOM 102 C LEU A 7 1.575 -0.842 2.500 1.00 0.00 C ATOM 103 O LEU A 7 1.486 -2.041 2.247 1.00 0.00 O ATOM 104 CB LEU A 7 -0.416 0.026 3.788 1.00 0.00 C ATOM 105 CG LEU A 7 -0.892 0.865 2.620 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.390 0.663 2.426 1.00 0.00 C ATOM 107 CD2 LEU A 7 -0.583 2.330 2.869 1.00 0.00 C ATOM 0 H LEU A 7 1.399 1.753 4.122 1.00 0.00 H new ATOM 0 HA LEU A 7 1.196 -1.075 4.582 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.969 -0.913 3.782 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.679 0.544 4.710 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.371 0.553 1.715 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.733 1.267 1.586 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.592 -0.389 2.224 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.918 0.966 3.330 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.929 2.924 2.023 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.090 2.660 3.776 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.493 2.460 2.987 1.00 0.00 H new ATOM 113 N ALA A 8 2.133 0.032 1.662 1.00 0.00 N ATOM 114 CA ALA A 8 2.758 -0.419 0.425 1.00 0.00 C ATOM 115 C ALA A 8 3.825 -1.456 0.760 1.00 0.00 C ATOM 116 O ALA A 8 4.104 -2.366 -0.019 1.00 0.00 O ATOM 117 CB ALA A 8 3.352 0.743 -0.342 1.00 0.00 C ATOM 0 H ALA A 8 2.164 1.040 1.816 1.00 0.00 H new ATOM 0 HA ALA A 8 2.001 -0.872 -0.216 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.811 0.376 -1.260 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.565 1.456 -0.589 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.108 1.235 0.270 1.00 0.00 H new ATOM 123 N ALA A 9 4.416 -1.314 1.942 1.00 0.00 N ATOM 124 CA ALA A 9 5.344 -2.308 2.435 1.00 0.00 C ATOM 125 C ALA A 9 4.545 -3.544 2.797 1.00 0.00 C ATOM 126 O ALA A 9 4.927 -4.672 2.478 1.00 0.00 O ATOM 127 CB ALA A 9 6.128 -1.775 3.625 1.00 0.00 C ATOM 0 H ALA A 9 4.266 -0.523 2.568 1.00 0.00 H new ATOM 0 HA ALA A 9 6.079 -2.558 1.670 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.819 -2.541 3.978 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.689 -0.890 3.324 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.438 -1.512 4.427 1.00 0.00 H new ATOM 133 N ALA A 10 3.364 -3.305 3.360 1.00 0.00 N ATOM 134 CA ALA A 10 2.429 -4.376 3.644 1.00 0.00 C ATOM 135 C ALA A 10 2.067 -5.083 2.343 1.00 0.00 C ATOM 136 O ALA A 10 1.963 -6.308 2.301 1.00 0.00 O ATOM 137 CB ALA A 10 1.192 -3.829 4.337 1.00 0.00 C ATOM 0 H ALA A 10 3.037 -2.377 3.627 1.00 0.00 H new ATOM 0 HA ALA A 10 2.891 -5.097 4.318 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.500 -4.645 4.543 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.481 -3.352 5.274 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.707 -3.097 3.691 1.00 0.00 H new ATOM 143 N ARG A 11 1.945 -4.306 1.257 1.00 0.00 N ATOM 144 CA ARG A 11 1.705 -4.878 -0.061 1.00 0.00 C ATOM 145 C ARG A 11 2.796 -5.905 -0.347 1.00 0.00 C ATOM 146 O ARG A 11 2.528 -7.004 -0.832 1.00 0.00 O ATOM 147 CB ARG A 11 1.685 -3.759 -1.126 1.00 0.00 C ATOM 148 CG ARG A 11 2.310 -4.114 -2.467 1.00 0.00 C ATOM 149 CD ARG A 11 1.773 -5.420 -3.023 1.00 0.00 C ATOM 150 NE ARG A 11 2.848 -6.265 -3.531 1.00 0.00 N ATOM 151 CZ ARG A 11 3.364 -6.157 -4.754 1.00 0.00 C ATOM 152 NH1 ARG A 11 2.891 -5.252 -5.601 1.00 0.00 N ATOM 153 NH2 ARG A 11 4.349 -6.959 -5.134 1.00 0.00 N ATOM 0 H ARG A 11 2.009 -3.288 1.272 1.00 0.00 H new ATOM 0 HA ARG A 11 0.735 -5.374 -0.092 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.650 -3.462 -1.295 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.204 -2.889 -0.723 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.118 -3.312 -3.179 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.392 -4.187 -2.354 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.228 -5.952 -2.243 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.063 -5.212 -3.823 1.00 0.00 H new ATOM 0 HE ARG A 11 3.227 -6.982 -2.912 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.130 -4.636 -5.316 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.289 -5.172 -6.537 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.713 -7.660 -4.489 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.743 -6.875 -6.071 1.00 0.00 H new ATOM 167 N ALA A 12 4.022 -5.544 0.010 1.00 0.00 N ATOM 168 CA ALA A 12 5.161 -6.429 -0.167 1.00 0.00 C ATOM 169 C ALA A 12 4.867 -7.779 0.469 1.00 0.00 C ATOM 170 O ALA A 12 5.055 -8.829 -0.149 1.00 0.00 O ATOM 171 CB ALA A 12 6.403 -5.804 0.445 1.00 0.00 C ATOM 0 H ALA A 12 4.251 -4.641 0.425 1.00 0.00 H new ATOM 0 HA ALA A 12 5.341 -6.579 -1.232 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.252 -6.473 0.308 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.609 -4.852 -0.043 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.240 -5.638 1.510 1.00 0.00 H new ATOM 177 N ALA A 13 4.341 -7.739 1.687 1.00 0.00 N ATOM 178 CA ALA A 13 3.944 -8.952 2.381 1.00 0.00 C ATOM 179 C ALA A 13 2.783 -9.604 1.657 1.00 0.00 C ATOM 180 O ALA A 13 2.804 -10.799 1.384 1.00 0.00 O ATOM 181 CB ALA A 13 3.559 -8.651 3.819 1.00 0.00 C ATOM 0 H ALA A 13 4.181 -6.879 2.212 1.00 0.00 H new ATOM 0 HA ALA A 13 4.792 -9.637 2.391 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.266 -9.575 4.318 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.410 -8.212 4.339 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.724 -7.950 3.833 1.00 0.00 H new ATOM 187 N LEU A 14 1.780 -8.797 1.328 1.00 0.00 N ATOM 188 CA LEU A 14 0.600 -9.290 0.633 1.00 0.00 C ATOM 189 C LEU A 14 0.977 -10.065 -0.616 1.00 0.00 C ATOM 190 O LEU A 14 0.567 -11.214 -0.788 1.00 0.00 O ATOM 191 CB LEU A 14 -0.317 -8.136 0.268 1.00 0.00 C ATOM 192 CG LEU A 14 -1.483 -7.916 1.228 1.00 0.00 C ATOM 193 CD1 LEU A 14 -2.136 -9.239 1.614 1.00 0.00 C ATOM 194 CD2 LEU A 14 -1.019 -7.160 2.464 1.00 0.00 C ATOM 0 H LEU A 14 1.762 -7.798 1.532 1.00 0.00 H new ATOM 0 HA LEU A 14 0.076 -9.967 1.308 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.274 -7.221 0.221 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.716 -8.309 -0.732 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.233 -7.313 0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.963 -9.050 2.298 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.512 -9.734 0.719 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.401 -9.879 2.101 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.863 -7.012 3.138 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.245 -7.735 2.973 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.616 -6.191 2.168 1.00 0.00 H new ATOM 200 N HIS A 15 1.804 -9.463 -1.469 1.00 0.00 N ATOM 201 CA HIS A 15 2.280 -10.160 -2.655 1.00 0.00 C ATOM 202 C HIS A 15 2.921 -11.463 -2.208 1.00 0.00 C ATOM 203 O HIS A 15 2.809 -12.494 -2.870 1.00 0.00 O ATOM 204 CB HIS A 15 3.285 -9.297 -3.427 1.00 0.00 C ATOM 205 CG HIS A 15 4.087 -10.050 -4.447 1.00 0.00 C ATOM 206 ND1 HIS A 15 5.261 -10.709 -4.145 1.00 0.00 N ATOM 207 CD2 HIS A 15 3.876 -10.249 -5.770 1.00 0.00 C ATOM 208 CE1 HIS A 15 5.737 -11.278 -5.238 1.00 0.00 C ATOM 209 NE2 HIS A 15 4.916 -11.014 -6.236 1.00 0.00 N ATOM 0 H HIS A 15 2.152 -8.510 -1.362 1.00 0.00 H new ATOM 0 HA HIS A 15 1.447 -10.364 -3.327 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.747 -8.492 -3.927 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.968 -8.831 -2.716 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.045 -9.876 -6.350 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.644 -11.860 -5.303 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.035 -11.328 -7.199 1.00 0.00 H new ATOM 218 N ASP A 16 3.513 -11.414 -1.018 1.00 0.00 N ATOM 219 CA ASP A 16 4.077 -12.592 -0.404 1.00 0.00 C ATOM 220 C ASP A 16 2.961 -13.515 0.076 1.00 0.00 C ATOM 221 O ASP A 16 3.082 -14.727 -0.014 1.00 0.00 O ATOM 222 CB ASP A 16 4.995 -12.203 0.759 1.00 0.00 C ATOM 223 CG ASP A 16 6.328 -12.924 0.710 1.00 0.00 C ATOM 224 OD1 ASP A 16 7.006 -12.850 -0.336 1.00 0.00 O ATOM 225 OD2 ASP A 16 6.695 -13.563 1.720 1.00 0.00 O ATOM 0 H ASP A 16 3.610 -10.563 -0.465 1.00 0.00 H new ATOM 0 HA ASP A 16 4.674 -13.123 -1.145 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.166 -11.127 0.739 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.497 -12.429 1.702 1.00 0.00 H new ATOM 230 N LEU A 17 1.855 -12.947 0.565 1.00 0.00 N ATOM 231 CA LEU A 17 0.741 -13.755 1.052 1.00 0.00 C ATOM 232 C LEU A 17 0.363 -14.795 0.013 1.00 0.00 C ATOM 233 O LEU A 17 0.051 -15.942 0.337 1.00 0.00 O ATOM 234 CB LEU A 17 -0.455 -12.882 1.372 1.00 0.00 C ATOM 235 CG LEU A 17 -1.271 -13.381 2.540 1.00 0.00 C ATOM 236 CD1 LEU A 17 -2.291 -12.349 2.994 1.00 0.00 C ATOM 237 CD2 LEU A 17 -1.942 -14.690 2.170 1.00 0.00 C ATOM 0 H LEU A 17 1.710 -11.940 0.633 1.00 0.00 H new ATOM 0 HA LEU A 17 1.053 -14.259 1.967 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.109 -11.871 1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.095 -12.820 0.492 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.600 -13.552 3.382 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.859 -12.745 3.836 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.776 -11.438 3.299 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.971 -12.123 2.172 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.531 -15.049 3.014 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.596 -14.534 1.312 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.182 -15.430 1.917 1.00 0.00 H new ATOM 243 N MET A 18 0.476 -14.396 -1.240 1.00 0.00 N ATOM 244 CA MET A 18 0.199 -15.286 -2.360 1.00 0.00 C ATOM 245 C MET A 18 1.238 -16.405 -2.437 1.00 0.00 C ATOM 246 O MET A 18 0.937 -17.516 -2.875 1.00 0.00 O ATOM 247 CB MET A 18 0.195 -14.498 -3.670 1.00 0.00 C ATOM 248 CG MET A 18 -1.191 -14.314 -4.267 1.00 0.00 C ATOM 249 SD MET A 18 -1.184 -14.359 -6.070 1.00 0.00 S ATOM 250 CE MET A 18 -2.448 -15.588 -6.381 1.00 0.00 C ATOM 0 H MET A 18 0.760 -13.455 -1.512 1.00 0.00 H new ATOM 0 HA MET A 18 -0.783 -15.733 -2.203 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.639 -13.518 -3.496 1.00 0.00 H new ATOM 0 HB3 MET A 18 0.828 -15.011 -4.394 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.851 -15.096 -3.891 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.602 -13.361 -3.933 1.00 0.00 H new ATOM 0 HE1 MET A 18 -2.562 -15.729 -7.456 1.00 0.00 H new ATOM 0 HE2 MET A 18 -2.159 -16.532 -5.920 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.394 -15.252 -5.957 1.00 0.00 H new ATOM 260 N THR A 19 2.465 -16.101 -2.015 1.00 0.00 N ATOM 261 CA THR A 19 3.556 -17.074 -2.049 1.00 0.00 C ATOM 262 C THR A 19 4.598 -16.773 -0.968 1.00 0.00 C ATOM 263 O THR A 19 5.750 -16.459 -1.269 1.00 0.00 O ATOM 264 CB THR A 19 4.216 -17.062 -3.428 1.00 0.00 C ATOM 265 OG1 THR A 19 5.515 -17.628 -3.373 1.00 0.00 O ATOM 266 CG2 THR A 19 4.341 -15.673 -4.015 1.00 0.00 C ATOM 0 H THR A 19 2.728 -15.188 -1.645 1.00 0.00 H new ATOM 0 HA THR A 19 3.140 -18.062 -1.853 1.00 0.00 H new ATOM 0 HB THR A 19 3.560 -17.653 -4.067 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.102 -17.049 -2.843 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.817 -15.733 -4.994 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.350 -15.232 -4.120 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.946 -15.052 -3.355 1.00 0.00 H new ATOM 271 N GLY A 20 4.187 -16.896 0.290 1.00 0.00 N ATOM 272 CA GLY A 20 5.075 -16.603 1.406 1.00 0.00 C ATOM 273 C GLY A 20 4.295 -16.238 2.654 1.00 0.00 C ATOM 274 O GLY A 20 4.098 -17.075 3.536 1.00 0.00 O ATOM 0 H GLY A 20 3.250 -17.195 0.560 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.704 -17.469 1.609 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.740 -15.782 1.138 1.00 0.00 H new ATOM 278 N LYS A 21 3.822 -14.993 2.704 1.00 0.00 N ATOM 279 CA LYS A 21 2.987 -14.520 3.802 1.00 0.00 C ATOM 280 C LYS A 21 1.793 -15.458 3.988 1.00 0.00 C ATOM 281 O LYS A 21 1.777 -16.583 3.491 1.00 0.00 O ATOM 282 CB LYS A 21 2.479 -13.093 3.519 1.00 0.00 C ATOM 283 CG LYS A 21 2.889 -12.059 4.554 1.00 0.00 C ATOM 284 CD LYS A 21 1.708 -11.562 5.369 1.00 0.00 C ATOM 285 CE LYS A 21 2.164 -10.972 6.695 1.00 0.00 C ATOM 286 NZ LYS A 21 2.134 -9.484 6.683 1.00 0.00 N ATOM 0 H LYS A 21 4.007 -14.290 1.988 1.00 0.00 H new ATOM 0 HA LYS A 21 3.587 -14.507 4.712 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.848 -12.777 2.543 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.391 -13.114 3.457 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.633 -12.492 5.223 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.363 -11.215 4.053 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.162 -10.808 4.801 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.017 -12.385 5.552 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.523 -11.341 7.496 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.176 -11.312 6.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.096 -9.116 6.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.770 -9.151 5.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.515 -9.143 7.446 1.00 0.00 H new ATOM 300 N ARG A 22 0.775 -14.958 4.655 1.00 0.00 N ATOM 301 CA ARG A 22 -0.436 -15.713 4.907 1.00 0.00 C ATOM 302 C ARG A 22 -1.556 -14.786 5.334 1.00 0.00 C ATOM 303 O ARG A 22 -2.713 -14.984 4.968 1.00 0.00 O ATOM 304 CB ARG A 22 -0.191 -16.745 5.995 1.00 0.00 C ATOM 305 CG ARG A 22 -1.410 -17.595 6.297 1.00 0.00 C ATOM 306 CD ARG A 22 -1.015 -18.967 6.810 1.00 0.00 C ATOM 307 NE ARG A 22 -2.170 -19.841 6.983 1.00 0.00 N ATOM 308 CZ ARG A 22 -2.967 -19.804 8.047 1.00 0.00 C ATOM 309 NH1 ARG A 22 -2.732 -18.940 9.025 1.00 0.00 N ATOM 310 NH2 ARG A 22 -4.000 -20.633 8.132 1.00 0.00 N ATOM 0 H ARG A 22 0.763 -14.013 5.040 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.724 -16.220 3.986 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.631 -17.394 5.693 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.124 -16.236 6.906 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.031 -17.093 7.039 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.013 -17.702 5.396 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.314 -19.426 6.113 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.495 -18.862 7.762 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.378 -20.517 6.248 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.939 -18.302 8.962 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.345 -18.913 9.840 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.183 -21.299 7.381 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.611 -20.604 8.948 1.00 0.00 H new ATOM 324 N VAL A 23 -1.208 -13.780 6.121 1.00 0.00 N ATOM 325 CA VAL A 23 -2.183 -12.814 6.578 1.00 0.00 C ATOM 326 C VAL A 23 -1.524 -11.498 6.941 1.00 0.00 C ATOM 327 O VAL A 23 -0.638 -11.444 7.793 1.00 0.00 O ATOM 328 CB VAL A 23 -2.976 -13.338 7.787 1.00 0.00 C ATOM 329 CG1 VAL A 23 -3.994 -12.308 8.256 1.00 0.00 C ATOM 330 CG2 VAL A 23 -3.652 -14.647 7.441 1.00 0.00 C ATOM 0 H VAL A 23 -0.258 -13.615 6.454 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.874 -12.650 5.751 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.280 -13.515 8.607 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.542 -12.702 9.112 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.478 -11.392 8.545 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.691 -12.091 7.447 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.210 -15.008 8.305 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.335 -14.494 6.606 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.898 -15.383 7.163 1.00 0.00 H new ATOM 334 N ALA A 24 -1.984 -10.435 6.302 1.00 0.00 N ATOM 335 CA ALA A 24 -1.453 -9.110 6.554 1.00 0.00 C ATOM 336 C ALA A 24 -2.505 -8.219 7.188 1.00 0.00 C ATOM 337 O ALA A 24 -3.651 -8.178 6.742 1.00 0.00 O ATOM 338 CB ALA A 24 -0.951 -8.493 5.264 1.00 0.00 C ATOM 0 H ALA A 24 -2.726 -10.467 5.603 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.619 -9.202 7.249 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.555 -7.498 5.467 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.164 -9.119 4.844 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.773 -8.418 4.552 1.00 0.00 H new ATOM 344 N THR A 25 -2.107 -7.513 8.232 1.00 0.00 N ATOM 345 CA THR A 25 -3.008 -6.602 8.923 1.00 0.00 C ATOM 346 C THR A 25 -2.276 -5.323 9.285 1.00 0.00 C ATOM 347 O THR A 25 -1.364 -5.326 10.112 1.00 0.00 O ATOM 348 CB THR A 25 -3.572 -7.264 10.183 1.00 0.00 C ATOM 349 OG1 THR A 25 -3.904 -6.291 11.160 1.00 0.00 O ATOM 350 CG2 THR A 25 -2.614 -8.245 10.813 1.00 0.00 C ATOM 0 H THR A 25 -1.165 -7.552 8.622 1.00 0.00 H new ATOM 0 HA THR A 25 -3.837 -6.358 8.259 1.00 0.00 H new ATOM 0 HB THR A 25 -4.460 -7.805 9.856 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.264 -6.736 11.956 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.071 -8.681 11.701 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.382 -9.036 10.100 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.696 -7.728 11.094 1.00 0.00 H new ATOM 355 N VAL A 26 -2.674 -4.232 8.652 1.00 0.00 N ATOM 356 CA VAL A 26 -2.046 -2.945 8.894 1.00 0.00 C ATOM 357 C VAL A 26 -3.092 -1.852 9.108 1.00 0.00 C ATOM 358 O VAL A 26 -4.276 -2.051 8.837 1.00 0.00 O ATOM 359 CB VAL A 26 -1.099 -2.550 7.743 1.00 0.00 C ATOM 360 CG1 VAL A 26 0.304 -3.078 8.004 1.00 0.00 C ATOM 361 CG2 VAL A 26 -1.620 -3.050 6.404 1.00 0.00 C ATOM 0 H VAL A 26 -3.429 -4.212 7.967 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.454 -3.045 9.804 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.059 -1.462 7.699 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.960 -2.790 7.182 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.684 -2.658 8.935 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.275 -4.165 8.082 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.931 -2.756 5.613 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.702 -4.137 6.428 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.601 -2.616 6.210 1.00 0.00 H new ATOM 365 N GLN A 27 -2.642 -0.697 9.581 1.00 0.00 N ATOM 366 CA GLN A 27 -3.530 0.440 9.819 1.00 0.00 C ATOM 367 C GLN A 27 -3.006 1.690 9.117 1.00 0.00 C ATOM 368 O GLN A 27 -1.851 2.073 9.304 1.00 0.00 O ATOM 369 CB GLN A 27 -3.652 0.704 11.317 1.00 0.00 C ATOM 370 CG GLN A 27 -4.901 0.104 11.944 1.00 0.00 C ATOM 371 CD GLN A 27 -5.469 0.968 13.053 1.00 0.00 C ATOM 372 OE1 GLN A 27 -6.224 1.907 12.800 1.00 0.00 O ATOM 373 NE2 GLN A 27 -5.106 0.655 14.292 1.00 0.00 N ATOM 0 H GLN A 27 -1.664 -0.520 9.809 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.513 0.198 9.414 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.774 0.300 11.821 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.651 1.780 11.488 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.659 -0.036 11.173 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.665 -0.883 12.342 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.478 -0.132 14.456 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.455 1.201 15.079 1.00 0.00 H new ATOM 380 N LYS A 28 -3.835 2.297 8.268 1.00 0.00 N ATOM 381 CA LYS A 28 -3.421 3.484 7.523 1.00 0.00 C ATOM 382 C LYS A 28 -4.073 4.731 8.106 1.00 0.00 C ATOM 383 O LYS A 28 -4.791 4.659 9.104 1.00 0.00 O ATOM 384 CB LYS A 28 -3.764 3.379 6.025 1.00 0.00 C ATOM 385 CG LYS A 28 -3.050 2.257 5.291 1.00 0.00 C ATOM 386 CD LYS A 28 -3.569 0.910 5.754 1.00 0.00 C ATOM 387 CE LYS A 28 -2.485 -0.011 6.305 1.00 0.00 C ATOM 388 NZ LYS A 28 -1.416 0.714 7.070 1.00 0.00 N ATOM 0 H LYS A 28 -4.789 1.989 8.080 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.337 3.556 7.616 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.840 3.237 5.921 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.519 4.325 5.542 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.201 2.363 4.217 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.977 2.322 5.470 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.325 1.067 6.524 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.063 0.415 4.918 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.946 -0.754 6.956 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.025 -0.553 5.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.509 0.624 6.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.668 1.720 7.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.329 0.302 8.021 1.00 0.00 H new ATOM 402 N ASP A 29 -3.836 5.869 7.470 1.00 0.00 N ATOM 403 CA ASP A 29 -4.423 7.124 7.913 1.00 0.00 C ATOM 404 C ASP A 29 -5.872 7.254 7.439 1.00 0.00 C ATOM 405 O ASP A 29 -6.608 8.123 7.905 1.00 0.00 O ATOM 406 CB ASP A 29 -3.598 8.302 7.400 1.00 0.00 C ATOM 407 CG ASP A 29 -3.938 9.600 8.106 1.00 0.00 C ATOM 408 OD1 ASP A 29 -3.576 9.741 9.294 1.00 0.00 O ATOM 409 OD2 ASP A 29 -4.566 10.474 7.473 1.00 0.00 O ATOM 0 H ASP A 29 -3.241 5.949 6.645 1.00 0.00 H new ATOM 0 HA ASP A 29 -4.419 7.131 9.003 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.538 8.085 7.535 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.765 8.420 6.329 1.00 0.00 H new ATOM 414 N GLY A 30 -6.279 6.385 6.512 1.00 0.00 N ATOM 415 CA GLY A 30 -7.634 6.435 5.996 1.00 0.00 C ATOM 416 C GLY A 30 -8.399 5.144 6.220 1.00 0.00 C ATOM 417 O GLY A 30 -9.523 5.164 6.721 1.00 0.00 O ATOM 0 H GLY A 30 -5.694 5.651 6.112 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.169 7.256 6.473 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.603 6.653 4.928 1.00 0.00 H new ATOM 421 N ARG A 31 -7.797 4.019 5.842 1.00 0.00 N ATOM 422 CA ARG A 31 -8.447 2.720 5.995 1.00 0.00 C ATOM 423 C ARG A 31 -7.496 1.677 6.571 1.00 0.00 C ATOM 424 O ARG A 31 -6.302 1.915 6.716 1.00 0.00 O ATOM 425 CB ARG A 31 -8.997 2.227 4.656 1.00 0.00 C ATOM 426 CG ARG A 31 -10.143 1.236 4.808 1.00 0.00 C ATOM 427 CD ARG A 31 -9.693 -0.188 4.534 1.00 0.00 C ATOM 428 NE ARG A 31 -10.492 -0.824 3.490 1.00 0.00 N ATOM 429 CZ ARG A 31 -10.280 -0.645 2.189 1.00 0.00 C ATOM 430 NH1 ARG A 31 -9.299 0.145 1.776 1.00 0.00 N ATOM 431 NH2 ARG A 31 -11.051 -1.258 1.301 1.00 0.00 N ATOM 0 H ARG A 31 -6.865 3.980 5.430 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.271 2.856 6.695 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.340 3.083 4.074 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.192 1.758 4.090 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.550 1.302 5.817 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -10.948 1.502 4.122 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.644 -0.186 4.237 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.763 -0.773 5.451 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.254 -1.439 3.774 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.704 0.618 2.456 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.139 0.280 0.778 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.807 -1.867 1.616 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.888 -1.121 0.303 1.00 0.00 H new ATOM 445 N ARG A 32 -8.052 0.528 6.926 1.00 0.00 N ATOM 446 CA ARG A 32 -7.274 -0.561 7.501 1.00 0.00 C ATOM 447 C ARG A 32 -7.137 -1.711 6.510 1.00 0.00 C ATOM 448 O ARG A 32 -8.101 -2.074 5.840 1.00 0.00 O ATOM 449 CB ARG A 32 -7.977 -1.064 8.757 1.00 0.00 C ATOM 450 CG ARG A 32 -9.336 -1.675 8.460 1.00 0.00 C ATOM 451 CD ARG A 32 -10.099 -2.005 9.734 1.00 0.00 C ATOM 452 NE ARG A 32 -10.745 -0.826 10.309 1.00 0.00 N ATOM 453 CZ ARG A 32 -10.159 0.000 11.174 1.00 0.00 C ATOM 454 NH1 ARG A 32 -8.912 -0.215 11.574 1.00 0.00 N ATOM 455 NH2 ARG A 32 -10.826 1.045 11.644 1.00 0.00 N ATOM 0 H ARG A 32 -9.046 0.324 6.825 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.278 -0.191 7.744 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.348 -1.807 9.248 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.099 -0.237 9.456 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.921 -0.982 7.855 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.205 -2.582 7.870 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.853 -2.762 9.519 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.414 -2.436 10.465 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.705 -0.623 10.030 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.394 -1.018 11.219 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.472 0.423 12.237 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.786 1.215 11.343 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.379 1.679 12.307 1.00 0.00 H new ATOM 469 N VAL A 33 -5.949 -2.305 6.431 1.00 0.00 N ATOM 470 CA VAL A 33 -5.750 -3.435 5.532 1.00 0.00 C ATOM 471 C VAL A 33 -5.491 -4.718 6.307 1.00 0.00 C ATOM 472 O VAL A 33 -4.372 -4.971 6.744 1.00 0.00 O ATOM 473 CB VAL A 33 -4.592 -3.216 4.537 1.00 0.00 C ATOM 474 CG1 VAL A 33 -4.743 -4.139 3.335 1.00 0.00 C ATOM 475 CG2 VAL A 33 -4.518 -1.764 4.093 1.00 0.00 C ATOM 0 H VAL A 33 -5.126 -2.029 6.967 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.676 -3.522 4.964 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.658 -3.457 5.045 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.918 -3.972 2.642 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.732 -5.176 3.669 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.687 -3.930 2.832 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.693 -1.639 3.392 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.452 -1.484 3.607 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.356 -1.126 4.962 1.00 0.00 H new ATOM 479 N GLU A 34 -6.524 -5.547 6.422 1.00 0.00 N ATOM 480 CA GLU A 34 -6.413 -6.842 7.088 1.00 0.00 C ATOM 481 C GLU A 34 -6.854 -7.936 6.131 1.00 0.00 C ATOM 482 O GLU A 34 -8.026 -8.012 5.764 1.00 0.00 O ATOM 483 CB GLU A 34 -7.263 -6.874 8.359 1.00 0.00 C ATOM 484 CG GLU A 34 -6.729 -5.988 9.472 1.00 0.00 C ATOM 485 CD GLU A 34 -7.819 -5.515 10.414 1.00 0.00 C ATOM 486 OE1 GLU A 34 -8.460 -6.371 11.059 1.00 0.00 O ATOM 487 OE2 GLU A 34 -8.031 -4.287 10.507 1.00 0.00 O ATOM 0 H GLU A 34 -7.455 -5.343 6.059 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.374 -7.006 7.375 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.279 -6.563 8.114 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.322 -7.901 8.720 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.977 -6.537 10.039 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.231 -5.123 9.035 1.00 0.00 H new ATOM 494 N PHE A 35 -5.901 -8.734 5.665 1.00 0.00 N ATOM 495 CA PHE A 35 -6.202 -9.744 4.661 1.00 0.00 C ATOM 496 C PHE A 35 -5.449 -11.041 4.886 1.00 0.00 C ATOM 497 O PHE A 35 -4.445 -11.083 5.596 1.00 0.00 O ATOM 498 CB PHE A 35 -5.875 -9.193 3.281 1.00 0.00 C ATOM 499 CG PHE A 35 -6.997 -8.368 2.718 1.00 0.00 C ATOM 500 CD1 PHE A 35 -7.301 -7.125 3.259 1.00 0.00 C ATOM 501 CD2 PHE A 35 -7.792 -8.863 1.702 1.00 0.00 C ATOM 502 CE1 PHE A 35 -8.355 -6.379 2.766 1.00 0.00 C ATOM 503 CE2 PHE A 35 -8.842 -8.120 1.198 1.00 0.00 C ATOM 504 CZ PHE A 35 -9.123 -6.874 1.728 1.00 0.00 C ATOM 0 H PHE A 35 -4.926 -8.702 5.962 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.264 -9.976 4.741 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.973 -8.584 3.339 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.659 -10.019 2.604 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.707 -6.737 4.074 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.590 -9.843 1.297 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.578 -5.411 3.191 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.443 -8.512 0.391 1.00 0.00 H new ATOM 0 HZ PHE A 35 -9.940 -6.289 1.332 1.00 0.00 H new ATOM 514 N THR A 36 -5.942 -12.096 4.250 1.00 0.00 N ATOM 515 CA THR A 36 -5.314 -13.399 4.330 1.00 0.00 C ATOM 516 C THR A 36 -5.041 -13.941 2.932 1.00 0.00 C ATOM 517 O THR A 36 -4.887 -13.171 1.985 1.00 0.00 O ATOM 518 CB THR A 36 -6.177 -14.365 5.135 1.00 0.00 C ATOM 519 OG1 THR A 36 -7.237 -14.876 4.346 1.00 0.00 O ATOM 520 CG2 THR A 36 -6.777 -13.732 6.369 1.00 0.00 C ATOM 0 H THR A 36 -6.781 -12.069 3.670 1.00 0.00 H new ATOM 0 HA THR A 36 -4.360 -13.295 4.847 1.00 0.00 H new ATOM 0 HB THR A 36 -5.506 -15.166 5.445 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.776 -15.494 4.883 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.380 -14.469 6.899 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.979 -13.379 7.022 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.406 -12.891 6.077 1.00 0.00 H new ATOM 525 N ALA A 37 -4.970 -15.259 2.799 1.00 0.00 N ATOM 526 CA ALA A 37 -4.655 -15.859 1.513 1.00 0.00 C ATOM 527 C ALA A 37 -5.915 -16.300 0.778 1.00 0.00 C ATOM 528 O ALA A 37 -5.924 -17.328 0.100 1.00 0.00 O ATOM 529 CB ALA A 37 -3.709 -17.031 1.704 1.00 0.00 C ATOM 0 H ALA A 37 -5.124 -15.924 3.556 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.165 -15.104 0.898 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.479 -17.474 0.735 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.788 -16.683 2.172 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.180 -17.779 2.342 1.00 0.00 H new ATOM 535 N THR A 38 -6.973 -15.509 0.905 1.00 0.00 N ATOM 536 CA THR A 38 -8.233 -15.803 0.235 1.00 0.00 C ATOM 537 C THR A 38 -8.679 -14.610 -0.601 1.00 0.00 C ATOM 538 O THR A 38 -9.105 -14.764 -1.746 1.00 0.00 O ATOM 539 CB THR A 38 -9.311 -16.163 1.259 1.00 0.00 C ATOM 540 OG1 THR A 38 -9.631 -15.043 2.066 1.00 0.00 O ATOM 541 CG2 THR A 38 -8.909 -17.295 2.178 1.00 0.00 C ATOM 0 H THR A 38 -6.983 -14.658 1.467 1.00 0.00 H new ATOM 0 HA THR A 38 -8.082 -16.656 -0.426 1.00 0.00 H new ATOM 0 HB THR A 38 -10.172 -16.483 0.672 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.954 -14.941 2.767 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.718 -17.499 2.879 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.706 -18.188 1.588 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.012 -17.014 2.731 1.00 0.00 H new ATOM 546 N SER A 39 -8.553 -13.420 -0.026 1.00 0.00 N ATOM 547 CA SER A 39 -8.924 -12.192 -0.714 1.00 0.00 C ATOM 548 C SER A 39 -7.691 -11.401 -1.146 1.00 0.00 C ATOM 549 O SER A 39 -7.802 -10.442 -1.911 1.00 0.00 O ATOM 550 CB SER A 39 -9.792 -11.325 0.198 1.00 0.00 C ATOM 551 OG SER A 39 -10.255 -12.062 1.316 1.00 0.00 O ATOM 0 H SER A 39 -8.195 -13.281 0.919 1.00 0.00 H new ATOM 0 HA SER A 39 -9.485 -12.466 -1.607 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.218 -10.463 0.539 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.642 -10.939 -0.364 1.00 0.00 H new ATOM 0 HG SER A 39 -10.806 -11.484 1.884 1.00 0.00 H new ATOM 557 N VAL A 40 -6.515 -11.797 -0.655 1.00 0.00 N ATOM 558 CA VAL A 40 -5.281 -11.089 -0.978 1.00 0.00 C ATOM 559 C VAL A 40 -5.178 -10.802 -2.477 1.00 0.00 C ATOM 560 O VAL A 40 -4.510 -9.856 -2.877 1.00 0.00 O ATOM 561 CB VAL A 40 -4.018 -11.850 -0.480 1.00 0.00 C ATOM 562 CG1 VAL A 40 -4.133 -13.339 -0.743 1.00 0.00 C ATOM 563 CG2 VAL A 40 -2.741 -11.299 -1.108 1.00 0.00 C ATOM 0 H VAL A 40 -6.394 -12.599 -0.037 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.321 -10.138 -0.448 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.958 -11.693 0.597 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.235 -13.842 -0.384 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -5.004 -13.734 -0.221 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -4.242 -13.512 -1.814 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.882 -11.857 -0.735 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.796 -11.400 -2.192 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -2.632 -10.247 -0.846 1.00 0.00 H new ATOM 567 N SER A 41 -5.821 -11.618 -3.305 1.00 0.00 N ATOM 568 CA SER A 41 -5.795 -11.383 -4.745 1.00 0.00 C ATOM 569 C SER A 41 -6.525 -10.083 -5.066 1.00 0.00 C ATOM 570 O SER A 41 -5.952 -9.153 -5.647 1.00 0.00 O ATOM 571 CB SER A 41 -6.441 -12.551 -5.492 1.00 0.00 C ATOM 572 OG SER A 41 -5.860 -12.724 -6.773 1.00 0.00 O ATOM 0 H SER A 41 -6.358 -12.434 -3.012 1.00 0.00 H new ATOM 0 HA SER A 41 -4.758 -11.301 -5.070 1.00 0.00 H new ATOM 0 HB2 SER A 41 -6.326 -13.466 -4.911 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.511 -12.372 -5.596 1.00 0.00 H new ATOM 0 HG SER A 41 -6.290 -13.478 -7.228 1.00 0.00 H new ATOM 578 N ASP A 42 -7.763 -9.988 -4.595 1.00 0.00 N ATOM 579 CA ASP A 42 -8.546 -8.777 -4.764 1.00 0.00 C ATOM 580 C ASP A 42 -7.853 -7.630 -4.053 1.00 0.00 C ATOM 581 O ASP A 42 -7.810 -6.495 -4.541 1.00 0.00 O ATOM 582 CB ASP A 42 -9.950 -8.972 -4.195 1.00 0.00 C ATOM 583 CG ASP A 42 -11.035 -8.627 -5.196 1.00 0.00 C ATOM 584 OD1 ASP A 42 -11.032 -7.486 -5.704 1.00 0.00 O ATOM 585 OD2 ASP A 42 -11.885 -9.497 -5.473 1.00 0.00 O ATOM 0 H ASP A 42 -8.243 -10.736 -4.094 1.00 0.00 H new ATOM 0 HA ASP A 42 -8.631 -8.549 -5.826 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -10.069 -10.008 -3.877 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -10.068 -8.351 -3.307 1.00 0.00 H new ATOM 590 N LEU A 43 -7.280 -7.951 -2.901 1.00 0.00 N ATOM 591 CA LEU A 43 -6.561 -6.974 -2.119 1.00 0.00 C ATOM 592 C LEU A 43 -5.337 -6.487 -2.867 1.00 0.00 C ATOM 593 O LEU A 43 -5.096 -5.285 -2.962 1.00 0.00 O ATOM 594 CB LEU A 43 -6.131 -7.578 -0.783 1.00 0.00 C ATOM 595 CG LEU A 43 -5.898 -6.585 0.366 1.00 0.00 C ATOM 596 CD1 LEU A 43 -4.758 -7.070 1.242 1.00 0.00 C ATOM 597 CD2 LEU A 43 -5.616 -5.175 -0.144 1.00 0.00 C ATOM 0 H LEU A 43 -7.303 -8.885 -2.493 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.226 -6.130 -1.938 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.892 -8.293 -0.469 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.211 -8.141 -0.942 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.814 -6.536 0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.597 -6.362 2.055 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.007 -8.047 1.656 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.849 -7.150 0.645 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.458 -4.507 0.702 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.723 -5.186 -0.770 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.465 -4.823 -0.730 1.00 0.00 H new ATOM 603 N LYS A 44 -4.568 -7.423 -3.419 1.00 0.00 N ATOM 604 CA LYS A 44 -3.357 -7.063 -4.134 1.00 0.00 C ATOM 605 C LYS A 44 -3.652 -6.002 -5.169 1.00 0.00 C ATOM 606 O LYS A 44 -2.834 -5.131 -5.405 1.00 0.00 O ATOM 607 CB LYS A 44 -2.692 -8.268 -4.793 1.00 0.00 C ATOM 608 CG LYS A 44 -1.191 -8.313 -4.557 1.00 0.00 C ATOM 609 CD LYS A 44 -0.863 -9.076 -3.289 1.00 0.00 C ATOM 610 CE LYS A 44 -1.023 -10.573 -3.491 1.00 0.00 C ATOM 611 NZ LYS A 44 -0.322 -11.044 -4.717 1.00 0.00 N ATOM 0 H LYS A 44 -4.763 -8.424 -3.383 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.657 -6.667 -3.398 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.144 -9.182 -4.408 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.886 -8.243 -5.865 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.700 -8.786 -5.407 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.800 -7.298 -4.486 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.160 -8.855 -2.983 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.516 -8.743 -2.482 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.630 -11.101 -2.622 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.083 -10.819 -3.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 0.080 -11.988 -4.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -0.998 -11.093 -5.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.442 -10.381 -4.956 1.00 0.00 H new ATOM 625 N LYS A 45 -4.845 -6.044 -5.746 1.00 0.00 N ATOM 626 CA LYS A 45 -5.239 -4.997 -6.674 1.00 0.00 C ATOM 627 C LYS A 45 -5.299 -3.672 -5.921 1.00 0.00 C ATOM 628 O LYS A 45 -4.635 -2.703 -6.286 1.00 0.00 O ATOM 629 CB LYS A 45 -6.595 -5.314 -7.318 1.00 0.00 C ATOM 630 CG LYS A 45 -7.279 -4.113 -7.970 1.00 0.00 C ATOM 631 CD LYS A 45 -6.303 -3.252 -8.765 1.00 0.00 C ATOM 632 CE LYS A 45 -7.030 -2.401 -9.791 1.00 0.00 C ATOM 633 NZ LYS A 45 -6.259 -2.278 -11.060 1.00 0.00 N ATOM 0 H LYS A 45 -5.541 -6.774 -5.593 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.504 -4.931 -7.477 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.454 -6.089 -8.071 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.258 -5.726 -6.557 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.072 -4.464 -8.631 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.752 -3.505 -7.199 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.745 -2.608 -8.085 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.577 -3.891 -9.268 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.006 -2.840 -10.000 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.209 -1.408 -9.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.790 -1.690 -11.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.338 -1.836 -10.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.110 -3.223 -11.469 1.00 0.00 H new ATOM 647 N TYR A 46 -6.062 -3.658 -4.833 1.00 0.00 N ATOM 648 CA TYR A 46 -6.188 -2.457 -4.016 1.00 0.00 C ATOM 649 C TYR A 46 -4.817 -2.033 -3.494 1.00 0.00 C ATOM 650 O TYR A 46 -4.417 -0.877 -3.637 1.00 0.00 O ATOM 651 CB TYR A 46 -7.175 -2.710 -2.860 1.00 0.00 C ATOM 652 CG TYR A 46 -6.993 -1.825 -1.637 1.00 0.00 C ATOM 653 CD1 TYR A 46 -6.538 -0.515 -1.749 1.00 0.00 C ATOM 654 CD2 TYR A 46 -7.288 -2.309 -0.369 1.00 0.00 C ATOM 655 CE1 TYR A 46 -6.367 0.279 -0.630 1.00 0.00 C ATOM 656 CE2 TYR A 46 -7.127 -1.519 0.752 1.00 0.00 C ATOM 657 CZ TYR A 46 -6.667 -0.227 0.618 1.00 0.00 C ATOM 658 OH TYR A 46 -6.507 0.563 1.733 1.00 0.00 O ATOM 0 H TYR A 46 -6.599 -4.458 -4.499 1.00 0.00 H new ATOM 0 HA TYR A 46 -6.582 -1.643 -4.625 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -8.189 -2.576 -3.236 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -7.085 -3.751 -2.550 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -6.315 -0.112 -2.726 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -7.650 -3.321 -0.258 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.001 1.290 -0.732 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -7.361 -1.912 1.730 1.00 0.00 H new ATOM 0 HH TYR A 46 -6.763 0.057 2.532 1.00 0.00 H new ATOM 668 N ILE A 47 -4.101 -2.975 -2.897 1.00 0.00 N ATOM 669 CA ILE A 47 -2.777 -2.698 -2.367 1.00 0.00 C ATOM 670 C ILE A 47 -1.818 -2.321 -3.503 1.00 0.00 C ATOM 671 O ILE A 47 -0.901 -1.523 -3.317 1.00 0.00 O ATOM 672 CB ILE A 47 -2.245 -3.883 -1.522 1.00 0.00 C ATOM 673 CG1 ILE A 47 -1.424 -3.352 -0.347 1.00 0.00 C ATOM 674 CG2 ILE A 47 -1.436 -4.873 -2.355 1.00 0.00 C ATOM 675 CD1 ILE A 47 -2.255 -2.951 0.854 1.00 0.00 C ATOM 0 H ILE A 47 -4.416 -3.937 -2.768 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.846 -1.844 -1.693 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.105 -4.433 -1.139 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.709 -4.116 -0.042 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.847 -2.490 -0.681 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.086 -5.684 -1.717 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.064 -5.280 -3.148 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.580 -4.363 -2.796 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.599 -2.585 1.644 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -2.952 -2.164 0.567 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.812 -3.815 1.216 1.00 0.00 H new ATOM 679 N ALA A 48 -2.047 -2.899 -4.683 1.00 0.00 N ATOM 680 CA ALA A 48 -1.229 -2.590 -5.849 1.00 0.00 C ATOM 681 C ALA A 48 -1.425 -1.133 -6.236 1.00 0.00 C ATOM 682 O ALA A 48 -0.483 -0.441 -6.618 1.00 0.00 O ATOM 683 CB ALA A 48 -1.565 -3.498 -7.022 1.00 0.00 C ATOM 0 H ALA A 48 -2.788 -3.579 -4.853 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.184 -2.761 -5.590 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.936 -3.239 -7.874 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.387 -4.536 -6.741 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.613 -3.370 -7.293 1.00 0.00 H new ATOM 689 N GLU A 49 -2.665 -0.666 -6.138 1.00 0.00 N ATOM 690 CA GLU A 49 -2.942 0.741 -6.359 1.00 0.00 C ATOM 691 C GLU A 49 -2.141 1.543 -5.336 1.00 0.00 C ATOM 692 O GLU A 49 -1.683 2.653 -5.591 1.00 0.00 O ATOM 693 CB GLU A 49 -4.445 1.028 -6.223 1.00 0.00 C ATOM 694 CG GLU A 49 -4.780 2.492 -5.990 1.00 0.00 C ATOM 695 CD GLU A 49 -6.263 2.781 -6.117 1.00 0.00 C ATOM 696 OE1 GLU A 49 -7.033 2.337 -5.239 1.00 0.00 O ATOM 697 OE2 GLU A 49 -6.656 3.454 -7.093 1.00 0.00 O ATOM 0 H GLU A 49 -3.481 -1.235 -5.910 1.00 0.00 H new ATOM 0 HA GLU A 49 -2.650 1.027 -7.370 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.951 0.690 -7.127 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -4.843 0.440 -5.396 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.441 2.784 -4.996 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.232 3.104 -6.706 1.00 0.00 H new ATOM 704 N LEU A 50 -1.935 0.922 -4.189 1.00 0.00 N ATOM 705 CA LEU A 50 -1.182 1.518 -3.111 1.00 0.00 C ATOM 706 C LEU A 50 0.301 1.615 -3.435 1.00 0.00 C ATOM 707 O LEU A 50 0.868 2.707 -3.456 1.00 0.00 O ATOM 708 CB LEU A 50 -1.373 0.670 -1.869 1.00 0.00 C ATOM 709 CG LEU A 50 -1.460 1.463 -0.594 1.00 0.00 C ATOM 710 CD1 LEU A 50 -0.207 2.292 -0.428 1.00 0.00 C ATOM 711 CD2 LEU A 50 -2.685 2.344 -0.623 1.00 0.00 C ATOM 0 H LEU A 50 -2.288 -0.012 -3.982 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.548 2.533 -2.954 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.283 0.080 -1.981 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.544 -0.034 -1.791 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.544 0.785 0.255 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.271 2.866 0.496 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.662 1.635 -0.388 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.107 2.974 -1.273 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -2.744 2.916 0.303 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -2.621 3.028 -1.469 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -3.576 1.725 -0.724 1.00 0.00 H new ATOM 717 N GLU A 51 0.934 0.470 -3.673 1.00 0.00 N ATOM 718 CA GLU A 51 2.363 0.447 -3.959 1.00 0.00 C ATOM 719 C GLU A 51 2.716 1.459 -5.046 1.00 0.00 C ATOM 720 O GLU A 51 3.808 2.028 -5.042 1.00 0.00 O ATOM 721 CB GLU A 51 2.824 -0.954 -4.368 1.00 0.00 C ATOM 722 CG GLU A 51 1.943 -1.609 -5.411 1.00 0.00 C ATOM 723 CD GLU A 51 2.374 -1.288 -6.829 1.00 0.00 C ATOM 724 OE1 GLU A 51 3.290 -1.967 -7.338 1.00 0.00 O ATOM 725 OE2 GLU A 51 1.799 -0.356 -7.429 1.00 0.00 O ATOM 0 H GLU A 51 0.484 -0.446 -3.674 1.00 0.00 H new ATOM 0 HA GLU A 51 2.887 0.724 -3.044 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.842 -0.893 -4.753 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.855 -1.589 -3.482 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.959 -2.689 -5.267 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.913 -1.283 -5.267 1.00 0.00 H new ATOM 732 N VAL A 52 1.778 1.705 -5.961 1.00 0.00 N ATOM 733 CA VAL A 52 2.001 2.679 -7.020 1.00 0.00 C ATOM 734 C VAL A 52 1.866 4.088 -6.487 1.00 0.00 C ATOM 735 O VAL A 52 2.533 5.013 -6.951 1.00 0.00 O ATOM 736 CB VAL A 52 1.056 2.470 -8.222 1.00 0.00 C ATOM 737 CG1 VAL A 52 -0.382 2.800 -7.863 1.00 0.00 C ATOM 738 CG2 VAL A 52 1.518 3.296 -9.414 1.00 0.00 C ATOM 0 H VAL A 52 0.867 1.247 -5.988 1.00 0.00 H new ATOM 0 HA VAL A 52 3.019 2.527 -7.378 1.00 0.00 H new ATOM 0 HB VAL A 52 1.093 1.415 -8.495 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.020 2.642 -8.733 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -0.711 2.154 -7.049 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -0.449 3.842 -7.549 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.840 3.136 -10.252 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.520 4.352 -9.146 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.525 2.992 -9.699 1.00 0.00 H new ATOM 742 N GLN A 53 1.048 4.226 -5.467 1.00 0.00 N ATOM 743 CA GLN A 53 0.862 5.512 -4.817 1.00 0.00 C ATOM 744 C GLN A 53 2.026 5.806 -3.876 1.00 0.00 C ATOM 745 O GLN A 53 2.945 6.546 -4.227 1.00 0.00 O ATOM 746 CB GLN A 53 -0.468 5.553 -4.055 1.00 0.00 C ATOM 747 CG GLN A 53 -1.675 5.237 -4.917 1.00 0.00 C ATOM 748 CD GLN A 53 -2.481 6.471 -5.270 1.00 0.00 C ATOM 749 OE1 GLN A 53 -2.896 7.228 -4.393 1.00 0.00 O ATOM 750 NE2 GLN A 53 -2.706 6.681 -6.563 1.00 0.00 N ATOM 0 H GLN A 53 0.499 3.465 -5.067 1.00 0.00 H new ATOM 0 HA GLN A 53 0.835 6.282 -5.588 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.426 4.842 -3.230 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.595 6.543 -3.617 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.344 4.750 -5.834 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.315 4.528 -4.393 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.343 6.027 -7.257 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.242 7.496 -6.862 1.00 0.00 H new ATOM 757 N THR A 54 1.987 5.200 -2.695 1.00 0.00 N ATOM 758 CA THR A 54 3.038 5.360 -1.697 1.00 0.00 C ATOM 759 C THR A 54 3.382 6.823 -1.460 1.00 0.00 C ATOM 760 O THR A 54 2.898 7.712 -2.156 1.00 0.00 O ATOM 761 CB THR A 54 4.275 4.578 -2.114 1.00 0.00 C ATOM 762 OG1 THR A 54 4.554 4.770 -3.491 1.00 0.00 O ATOM 763 CG2 THR A 54 4.121 3.095 -1.874 1.00 0.00 C ATOM 0 H THR A 54 1.228 4.585 -2.403 1.00 0.00 H new ATOM 0 HA THR A 54 2.664 4.963 -0.753 1.00 0.00 H new ATOM 0 HB THR A 54 5.093 4.957 -1.501 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.280 5.672 -3.758 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.029 2.580 -2.187 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.948 2.914 -0.813 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.274 2.719 -2.448 1.00 0.00 H new ATOM 768 N GLY A 55 4.172 7.069 -0.421 1.00 0.00 N ATOM 769 CA GLY A 55 4.556 8.425 -0.090 1.00 0.00 C ATOM 770 C GLY A 55 3.377 9.379 -0.090 1.00 0.00 C ATOM 771 O GLY A 55 2.671 9.507 0.910 1.00 0.00 O ATOM 0 H GLY A 55 4.553 6.352 0.197 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.028 8.436 0.892 1.00 0.00 H new ATOM 0 HA3 GLY A 55 5.301 8.773 -0.806 1.00 0.00 H new ATOM 775 N MET A 56 3.156 10.039 -1.223 1.00 0.00 N ATOM 776 CA MET A 56 2.039 10.966 -1.370 1.00 0.00 C ATOM 777 C MET A 56 1.932 11.898 -0.165 1.00 0.00 C ATOM 778 O MET A 56 1.214 11.611 0.792 1.00 0.00 O ATOM 779 CB MET A 56 0.734 10.187 -1.547 1.00 0.00 C ATOM 780 CG MET A 56 -0.304 10.920 -2.382 1.00 0.00 C ATOM 781 SD MET A 56 -1.173 9.828 -3.525 1.00 0.00 S ATOM 782 CE MET A 56 0.191 9.224 -4.518 1.00 0.00 C ATOM 0 H MET A 56 3.738 9.948 -2.056 1.00 0.00 H new ATOM 0 HA MET A 56 2.219 11.577 -2.255 1.00 0.00 H new ATOM 0 HB2 MET A 56 0.954 9.228 -2.016 1.00 0.00 H new ATOM 0 HB3 MET A 56 0.313 9.973 -0.565 1.00 0.00 H new ATOM 0 HG2 MET A 56 -1.027 11.396 -1.720 1.00 0.00 H new ATOM 0 HG3 MET A 56 0.184 11.715 -2.945 1.00 0.00 H new ATOM 0 HE1 MET A 56 -0.181 8.902 -5.491 1.00 0.00 H new ATOM 0 HE2 MET A 56 0.922 10.021 -4.655 1.00 0.00 H new ATOM 0 HE3 MET A 56 0.663 8.381 -4.013 1.00 0.00 H new ATOM 792 N THR A 57 2.654 13.012 -0.220 1.00 0.00 N ATOM 793 CA THR A 57 2.646 13.982 0.869 1.00 0.00 C ATOM 794 C THR A 57 3.354 13.421 2.098 1.00 0.00 C ATOM 795 O THR A 57 2.800 12.597 2.825 1.00 0.00 O ATOM 796 CB THR A 57 1.210 14.366 1.227 1.00 0.00 C ATOM 797 OG1 THR A 57 0.417 14.485 0.058 1.00 0.00 O ATOM 798 CG2 THR A 57 1.111 15.672 1.985 1.00 0.00 C ATOM 0 H THR A 57 3.252 13.266 -1.007 1.00 0.00 H new ATOM 0 HA THR A 57 3.180 14.872 0.535 1.00 0.00 H new ATOM 0 HB THR A 57 0.848 13.564 1.870 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.499 14.729 0.307 1.00 0.00 H new ATOM 0 HG21 THR A 57 0.065 15.885 2.208 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.672 15.596 2.916 1.00 0.00 H new ATOM 0 HG23 THR A 57 1.524 16.477 1.378 1.00 0.00 H new ATOM 803 N GLN A 58 4.584 13.872 2.322 1.00 0.00 N ATOM 804 CA GLN A 58 5.369 13.411 3.460 1.00 0.00 C ATOM 805 C GLN A 58 6.135 14.567 4.096 1.00 0.00 C ATOM 806 O GLN A 58 6.081 14.756 5.309 1.00 99.99 O ATOM 807 CB GLN A 58 6.344 12.317 3.022 1.00 0.00 C ATOM 808 CG GLN A 58 5.746 11.332 2.031 1.00 0.00 C ATOM 809 CD GLN A 58 6.802 10.584 1.242 1.00 0.00 C ATOM 810 OE1 GLN A 58 7.020 9.391 1.452 1.00 0.00 O ATOM 811 NE2 GLN A 58 7.463 11.283 0.328 1.00 0.00 N ATOM 0 H GLN A 58 5.058 14.555 1.731 1.00 0.00 H new ATOM 0 HA GLN A 58 4.683 13.002 4.202 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.222 12.782 2.574 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.686 11.772 3.902 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.123 10.616 2.567 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.094 11.867 1.341 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.249 12.270 0.188 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.185 10.833 -0.234 1.00 0.00 H new TER 818 GLN A 58