USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 339 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 3 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.28 K(o=-1.3,f=-6.8!) USER MOD Single : A 17 THR OG1 : rot 16:sc= 0.604 USER MOD Single : A 20 ASN : amide:sc= -4.12 X(o=-4.1,f=-4) USER MOD Single : A 21 LYS NZ :NH3+ -168:sc=-0.00395 (180deg=-0.12) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= -0.419 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -1.48 K(o=-1.5,f=-5.9!) USER MOD Single : A 47 SER OG : rot 180:sc= -0.0873 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -23.073 -17.091 7.324 1.00 0.00 N ATOM 2 CA GLY A 1 -22.285 -16.182 8.135 1.00 0.00 C ATOM 3 C GLY A 1 -22.469 -14.733 7.729 1.00 0.00 C ATOM 4 O GLY A 1 -23.491 -14.120 8.038 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.912 -18.068 7.642 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.082 -16.857 7.421 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.791 -17.000 6.327 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.563 -16.301 9.182 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.231 -16.448 8.053 1.00 0.00 H new ATOM 8 N SER A 2 -21.476 -14.184 7.036 1.00 0.00 N ATOM 9 CA SER A 2 -21.531 -12.796 6.592 1.00 0.00 C ATOM 10 C SER A 2 -20.842 -12.630 5.241 1.00 0.00 C ATOM 11 O SER A 2 -20.186 -13.549 4.750 1.00 0.00 O ATOM 12 CB SER A 2 -20.875 -11.881 7.628 1.00 0.00 C ATOM 13 OG SER A 2 -21.657 -11.803 8.808 1.00 0.00 O ATOM 0 H SER A 2 -20.625 -14.679 6.770 1.00 0.00 H new ATOM 0 HA SER A 2 -22.579 -12.516 6.482 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.881 -12.256 7.871 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.746 -10.884 7.207 1.00 0.00 H new ATOM 0 HG SER A 2 -21.215 -11.214 9.455 1.00 0.00 H new ATOM 19 N SER A 3 -20.995 -11.452 4.646 1.00 0.00 N ATOM 20 CA SER A 3 -20.391 -11.165 3.350 1.00 0.00 C ATOM 21 C SER A 3 -19.616 -9.852 3.391 1.00 0.00 C ATOM 22 O SER A 3 -20.021 -8.899 4.055 1.00 0.00 O ATOM 23 CB SER A 3 -21.468 -11.102 2.265 1.00 0.00 C ATOM 24 OG SER A 3 -20.909 -10.746 1.012 1.00 0.00 O ATOM 0 H SER A 3 -21.532 -10.680 5.041 1.00 0.00 H new ATOM 0 HA SER A 3 -19.695 -11.970 3.114 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.964 -12.069 2.184 1.00 0.00 H new ATOM 0 HB3 SER A 3 -22.230 -10.375 2.546 1.00 0.00 H new ATOM 0 HG SER A 3 -21.617 -10.714 0.335 1.00 0.00 H new ATOM 30 N GLY A 4 -18.496 -9.811 2.674 1.00 0.00 N ATOM 31 CA GLY A 4 -17.680 -8.611 2.641 1.00 0.00 C ATOM 32 C GLY A 4 -17.800 -7.864 1.328 1.00 0.00 C ATOM 33 O GLY A 4 -16.857 -7.829 0.538 1.00 0.00 O ATOM 0 H GLY A 4 -18.140 -10.587 2.116 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.975 -7.953 3.458 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.637 -8.880 2.808 1.00 0.00 H new ATOM 37 N SER A 5 -18.964 -7.267 1.092 1.00 0.00 N ATOM 38 CA SER A 5 -19.206 -6.522 -0.138 1.00 0.00 C ATOM 39 C SER A 5 -18.317 -5.284 -0.207 1.00 0.00 C ATOM 40 O SER A 5 -17.728 -4.986 -1.246 1.00 0.00 O ATOM 41 CB SER A 5 -20.677 -6.113 -0.230 1.00 0.00 C ATOM 42 OG SER A 5 -21.501 -7.231 -0.514 1.00 0.00 O ATOM 0 H SER A 5 -19.754 -7.285 1.737 1.00 0.00 H new ATOM 0 HA SER A 5 -18.963 -7.170 -0.980 1.00 0.00 H new ATOM 0 HB2 SER A 5 -20.990 -5.656 0.709 1.00 0.00 H new ATOM 0 HB3 SER A 5 -20.800 -5.360 -1.008 1.00 0.00 H new ATOM 0 HG SER A 5 -22.436 -6.943 -0.566 1.00 0.00 H new ATOM 48 N SER A 6 -18.226 -4.566 0.908 1.00 0.00 N ATOM 49 CA SER A 6 -17.412 -3.358 0.975 1.00 0.00 C ATOM 50 C SER A 6 -15.952 -3.700 1.255 1.00 0.00 C ATOM 51 O SER A 6 -15.653 -4.595 2.044 1.00 0.00 O ATOM 52 CB SER A 6 -17.944 -2.418 2.058 1.00 0.00 C ATOM 53 OG SER A 6 -17.510 -2.825 3.344 1.00 0.00 O ATOM 0 H SER A 6 -18.706 -4.800 1.777 1.00 0.00 H new ATOM 0 HA SER A 6 -17.470 -2.857 0.009 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.604 -1.401 1.861 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.033 -2.401 2.027 1.00 0.00 H new ATOM 0 HG SER A 6 -17.862 -2.207 4.019 1.00 0.00 H new ATOM 59 N GLY A 7 -15.046 -2.981 0.600 1.00 0.00 N ATOM 60 CA GLY A 7 -13.628 -3.223 0.791 1.00 0.00 C ATOM 61 C GLY A 7 -12.910 -2.027 1.385 1.00 0.00 C ATOM 62 O GLY A 7 -13.226 -0.875 1.087 1.00 0.00 O ATOM 0 H GLY A 7 -15.269 -2.235 -0.059 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.495 -4.085 1.445 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.174 -3.477 -0.167 1.00 0.00 H new ATOM 66 N PRO A 8 -11.921 -2.296 2.250 1.00 0.00 N ATOM 67 CA PRO A 8 -11.137 -1.246 2.907 1.00 0.00 C ATOM 68 C PRO A 8 -10.220 -0.512 1.935 1.00 0.00 C ATOM 69 O PRO A 8 -10.211 -0.799 0.738 1.00 0.00 O ATOM 70 CB PRO A 8 -10.313 -2.014 3.943 1.00 0.00 C ATOM 71 CG PRO A 8 -10.207 -3.395 3.394 1.00 0.00 C ATOM 72 CD PRO A 8 -11.490 -3.645 2.652 1.00 0.00 C ATOM 0 HA PRO A 8 -11.773 -0.472 3.337 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.329 -1.565 4.078 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.801 -2.012 4.918 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.348 -3.486 2.729 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.070 -4.123 4.193 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -11.335 -4.291 1.788 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.232 -4.132 3.285 1.00 0.00 H new ATOM 80 N VAL A 9 -9.450 0.438 2.456 1.00 0.00 N ATOM 81 CA VAL A 9 -8.528 1.212 1.634 1.00 0.00 C ATOM 82 C VAL A 9 -7.398 0.337 1.103 1.00 0.00 C ATOM 83 O VAL A 9 -7.332 -0.856 1.396 1.00 0.00 O ATOM 84 CB VAL A 9 -7.924 2.389 2.423 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.791 3.630 2.277 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.756 2.016 3.889 1.00 0.00 C ATOM 0 H VAL A 9 -9.447 0.690 3.444 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.104 1.604 0.796 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.939 2.612 2.013 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.349 4.451 2.841 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.856 3.906 1.225 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.790 3.423 2.661 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.328 2.859 4.432 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.728 1.766 4.314 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.092 1.156 3.972 1.00 0.00 H new ATOM 96 N GLY A 10 -6.508 0.940 0.320 1.00 0.00 N ATOM 97 CA GLY A 10 -5.391 0.201 -0.239 1.00 0.00 C ATOM 98 C GLY A 10 -5.752 -0.506 -1.531 1.00 0.00 C ATOM 99 O GLY A 10 -6.926 -0.752 -1.804 1.00 0.00 O ATOM 0 H GLY A 10 -6.541 1.927 0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.562 0.885 -0.422 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.044 -0.533 0.489 1.00 0.00 H new ATOM 103 N TRP A 11 -4.740 -0.830 -2.328 1.00 0.00 N ATOM 104 CA TRP A 11 -4.957 -1.510 -3.600 1.00 0.00 C ATOM 105 C TRP A 11 -4.704 -3.008 -3.466 1.00 0.00 C ATOM 106 O TRP A 11 -3.591 -3.432 -3.155 1.00 0.00 O ATOM 107 CB TRP A 11 -4.047 -0.921 -4.679 1.00 0.00 C ATOM 108 CG TRP A 11 -2.602 -0.885 -4.282 1.00 0.00 C ATOM 109 CD1 TRP A 11 -1.953 0.134 -3.646 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.628 -1.911 -4.499 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.633 -0.198 -3.453 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.409 -1.448 -3.967 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.668 -3.178 -5.088 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.757 -2.207 -4.009 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.509 -3.930 -5.130 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.690 -3.443 -4.592 1.00 0.00 C ATOM 0 H TRP A 11 -3.762 -0.633 -2.116 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.997 -1.360 -3.891 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.151 -1.507 -5.592 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.378 0.091 -4.911 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.409 1.064 -3.340 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.066 0.391 -3.000 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.588 -3.562 -5.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.682 -1.833 -3.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.528 -4.909 -5.585 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.578 -4.055 -4.639 1.00 0.00 H new ATOM 127 N GLN A 12 -5.743 -3.803 -3.702 1.00 0.00 N ATOM 128 CA GLN A 12 -5.631 -5.253 -3.607 1.00 0.00 C ATOM 129 C GLN A 12 -4.714 -5.801 -4.696 1.00 0.00 C ATOM 130 O GLN A 12 -5.014 -5.696 -5.886 1.00 0.00 O ATOM 131 CB GLN A 12 -7.013 -5.901 -3.714 1.00 0.00 C ATOM 132 CG GLN A 12 -7.172 -7.141 -2.850 1.00 0.00 C ATOM 133 CD GLN A 12 -8.608 -7.376 -2.425 1.00 0.00 C ATOM 134 OE1 GLN A 12 -8.948 -7.251 -1.248 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.461 -7.717 -3.384 1.00 0.00 N ATOM 0 H GLN A 12 -6.671 -3.467 -3.960 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.198 -5.496 -2.637 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.771 -5.171 -3.430 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.201 -6.167 -4.754 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.813 -8.011 -3.400 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.546 -7.044 -1.963 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.136 -7.809 -4.346 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.441 -7.887 -3.158 1.00 0.00 H new ATOM 144 N CYS A 13 -3.595 -6.386 -4.282 1.00 0.00 N ATOM 145 CA CYS A 13 -2.633 -6.950 -5.221 1.00 0.00 C ATOM 146 C CYS A 13 -3.342 -7.737 -6.319 1.00 0.00 C ATOM 147 O CYS A 13 -4.151 -8.627 -6.056 1.00 0.00 O ATOM 148 CB CYS A 13 -1.643 -7.856 -4.487 1.00 0.00 C ATOM 149 SG CYS A 13 -0.010 -7.975 -5.285 1.00 0.00 S ATOM 0 H CYS A 13 -3.332 -6.482 -3.301 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.088 -6.127 -5.683 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.512 -7.485 -3.470 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.071 -8.855 -4.409 1.00 0.00 H new ATOM 154 N PRO A 14 -3.034 -7.402 -7.580 1.00 0.00 N ATOM 155 CA PRO A 14 -3.629 -8.065 -8.744 1.00 0.00 C ATOM 156 C PRO A 14 -3.145 -9.502 -8.903 1.00 0.00 C ATOM 157 O PRO A 14 -3.469 -10.172 -9.883 1.00 0.00 O ATOM 158 CB PRO A 14 -3.157 -7.208 -9.921 1.00 0.00 C ATOM 159 CG PRO A 14 -1.898 -6.570 -9.445 1.00 0.00 C ATOM 160 CD PRO A 14 -2.079 -6.350 -7.968 1.00 0.00 C ATOM 0 HA PRO A 14 -4.713 -8.138 -8.661 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.981 -7.816 -10.808 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.903 -6.460 -10.190 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.038 -7.210 -9.642 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.719 -5.627 -9.961 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.136 -6.445 -7.429 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.469 -5.355 -7.755 1.00 0.00 H new ATOM 168 N GLY A 15 -2.366 -9.970 -7.933 1.00 0.00 N ATOM 169 CA GLY A 15 -1.849 -11.325 -7.985 1.00 0.00 C ATOM 170 C GLY A 15 -2.177 -12.119 -6.735 1.00 0.00 C ATOM 171 O GLY A 15 -2.621 -13.265 -6.817 1.00 0.00 O ATOM 0 H GLY A 15 -2.084 -9.435 -7.112 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.263 -11.835 -8.855 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.768 -11.293 -8.118 1.00 0.00 H new ATOM 175 N CYS A 16 -1.957 -11.511 -5.575 1.00 0.00 N ATOM 176 CA CYS A 16 -2.230 -12.168 -4.302 1.00 0.00 C ATOM 177 C CYS A 16 -3.374 -11.476 -3.567 1.00 0.00 C ATOM 178 O CYS A 16 -3.699 -11.825 -2.432 1.00 0.00 O ATOM 179 CB CYS A 16 -0.975 -12.172 -3.427 1.00 0.00 C ATOM 180 SG CYS A 16 -0.537 -10.539 -2.748 1.00 0.00 S ATOM 0 H CYS A 16 -1.590 -10.563 -5.490 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.524 -13.197 -4.508 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.122 -12.869 -2.602 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.137 -12.546 -4.014 1.00 0.00 H new ATOM 185 N THR A 17 -3.982 -10.492 -4.222 1.00 0.00 N ATOM 186 CA THR A 17 -5.089 -9.750 -3.632 1.00 0.00 C ATOM 187 C THR A 17 -4.768 -9.329 -2.202 1.00 0.00 C ATOM 188 O THR A 17 -5.633 -9.360 -1.326 1.00 0.00 O ATOM 189 CB THR A 17 -6.386 -10.581 -3.631 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.195 -11.786 -2.882 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.810 -10.923 -5.052 1.00 0.00 C ATOM 0 H THR A 17 -3.726 -10.190 -5.162 1.00 0.00 H new ATOM 0 HA THR A 17 -5.236 -8.861 -4.246 1.00 0.00 H new ATOM 0 HB THR A 17 -7.173 -9.986 -3.167 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.387 -11.706 -2.334 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.728 -11.510 -5.026 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.983 -10.004 -5.611 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.023 -11.501 -5.537 1.00 0.00 H new ATOM 199 N PHE A 18 -3.520 -8.935 -1.973 1.00 0.00 N ATOM 200 CA PHE A 18 -3.085 -8.507 -0.648 1.00 0.00 C ATOM 201 C PHE A 18 -3.259 -7.001 -0.478 1.00 0.00 C ATOM 202 O PHE A 18 -2.336 -6.226 -0.730 1.00 0.00 O ATOM 203 CB PHE A 18 -1.621 -8.891 -0.420 1.00 0.00 C ATOM 204 CG PHE A 18 -1.062 -8.381 0.877 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.342 -9.028 2.070 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.258 -7.253 0.904 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.829 -8.561 3.265 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.258 -6.781 2.096 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.029 -7.435 3.278 1.00 0.00 C ATOM 0 H PHE A 18 -2.792 -8.903 -2.687 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.706 -9.013 0.091 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.531 -9.977 -0.443 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.020 -8.504 -1.243 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.969 -9.908 2.066 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.032 -6.737 -0.017 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.053 -9.076 4.188 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.885 -5.902 2.103 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.371 -7.067 4.211 1.00 0.00 H new ATOM 219 N ILE A 19 -4.449 -6.594 -0.049 1.00 0.00 N ATOM 220 CA ILE A 19 -4.745 -5.181 0.155 1.00 0.00 C ATOM 221 C ILE A 19 -3.508 -4.423 0.626 1.00 0.00 C ATOM 222 O ILE A 19 -3.199 -4.398 1.817 1.00 0.00 O ATOM 223 CB ILE A 19 -5.875 -4.985 1.182 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.195 -5.529 0.630 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.012 -3.514 1.545 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.798 -4.664 -0.454 1.00 0.00 C ATOM 0 H ILE A 19 -5.224 -7.222 0.164 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.067 -4.784 -0.808 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.625 -5.540 2.086 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.029 -6.531 0.234 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.910 -5.624 1.447 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.815 -3.392 2.272 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.076 -3.157 1.975 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.243 -2.938 0.649 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.731 -5.110 -0.798 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.996 -3.669 -0.057 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.102 -4.589 -1.289 1.00 0.00 H new ATOM 238 N ASN A 20 -2.805 -3.805 -0.317 1.00 0.00 N ATOM 239 CA ASN A 20 -1.602 -3.044 0.002 1.00 0.00 C ATOM 240 C ASN A 20 -1.921 -1.559 0.152 1.00 0.00 C ATOM 241 O ASN A 20 -2.602 -0.971 -0.688 1.00 0.00 O ATOM 242 CB ASN A 20 -0.545 -3.243 -1.086 1.00 0.00 C ATOM 243 CG ASN A 20 0.175 -4.571 -0.957 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.957 -4.779 -0.029 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.087 -5.479 -1.890 1.00 0.00 N ATOM 0 H ASN A 20 -3.047 -3.816 -1.308 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.211 -3.411 0.951 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.020 -3.184 -2.065 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.182 -2.432 -1.035 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.367 -6.392 -1.855 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.742 -5.264 -2.641 1.00 0.00 H new ATOM 252 N LYS A 21 -1.423 -0.959 1.227 1.00 0.00 N ATOM 253 CA LYS A 21 -1.652 0.458 1.488 1.00 0.00 C ATOM 254 C LYS A 21 -1.573 1.268 0.198 1.00 0.00 C ATOM 255 O LYS A 21 -0.842 0.929 -0.733 1.00 0.00 O ATOM 256 CB LYS A 21 -0.628 0.984 2.496 1.00 0.00 C ATOM 257 CG LYS A 21 -0.702 0.300 3.851 1.00 0.00 C ATOM 258 CD LYS A 21 0.397 0.786 4.781 1.00 0.00 C ATOM 259 CE LYS A 21 1.753 0.222 4.384 1.00 0.00 C ATOM 260 NZ LYS A 21 1.863 -1.230 4.696 1.00 0.00 N ATOM 0 H LYS A 21 -0.858 -1.432 1.932 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.653 0.568 1.905 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.373 0.853 2.086 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.780 2.055 2.630 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.675 0.492 4.304 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.619 -0.779 3.720 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.435 1.875 4.763 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.165 0.492 5.805 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.913 0.377 3.317 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.540 0.766 4.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.854 -1.531 4.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.539 -1.402 5.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.273 -1.773 4.034 1.00 0.00 H new ATOM 274 N PRO A 22 -2.341 2.366 0.140 1.00 0.00 N ATOM 275 CA PRO A 22 -2.374 3.248 -1.031 1.00 0.00 C ATOM 276 C PRO A 22 -1.076 4.028 -1.205 1.00 0.00 C ATOM 277 O PRO A 22 -0.842 4.641 -2.247 1.00 0.00 O ATOM 278 CB PRO A 22 -3.533 4.200 -0.725 1.00 0.00 C ATOM 279 CG PRO A 22 -3.634 4.209 0.762 1.00 0.00 C ATOM 280 CD PRO A 22 -3.237 2.830 1.212 1.00 0.00 C ATOM 0 HA PRO A 22 -2.497 2.690 -1.959 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.338 5.199 -1.115 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.460 3.855 -1.183 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.977 4.964 1.193 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.648 4.447 1.083 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.731 2.852 2.177 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.104 2.178 1.322 1.00 0.00 H new ATOM 288 N THR A 23 -0.233 4.003 -0.177 1.00 0.00 N ATOM 289 CA THR A 23 1.042 4.708 -0.216 1.00 0.00 C ATOM 290 C THR A 23 2.158 3.800 -0.721 1.00 0.00 C ATOM 291 O THR A 23 3.179 4.274 -1.218 1.00 0.00 O ATOM 292 CB THR A 23 1.427 5.251 1.173 1.00 0.00 C ATOM 293 OG1 THR A 23 1.592 4.167 2.094 1.00 0.00 O ATOM 294 CG2 THR A 23 0.365 6.208 1.693 1.00 0.00 C ATOM 0 H THR A 23 -0.411 3.502 0.693 1.00 0.00 H new ATOM 0 HA THR A 23 0.919 5.545 -0.904 1.00 0.00 H new ATOM 0 HB THR A 23 2.368 5.794 1.079 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.838 4.520 2.974 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.659 6.579 2.675 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.263 7.047 1.004 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.588 5.685 1.773 1.00 0.00 H new ATOM 302 N ARG A 24 1.955 2.493 -0.591 1.00 0.00 N ATOM 303 CA ARG A 24 2.945 1.519 -1.034 1.00 0.00 C ATOM 304 C ARG A 24 2.557 0.925 -2.386 1.00 0.00 C ATOM 305 O ARG A 24 1.710 0.037 -2.481 1.00 0.00 O ATOM 306 CB ARG A 24 3.092 0.403 0.001 1.00 0.00 C ATOM 307 CG ARG A 24 4.371 -0.405 -0.152 1.00 0.00 C ATOM 308 CD ARG A 24 4.225 -1.797 0.445 1.00 0.00 C ATOM 309 NE ARG A 24 4.609 -1.831 1.853 1.00 0.00 N ATOM 310 CZ ARG A 24 5.007 -2.933 2.479 1.00 0.00 C ATOM 311 NH1 ARG A 24 5.073 -4.085 1.825 1.00 0.00 N ATOM 312 NH2 ARG A 24 5.341 -2.885 3.763 1.00 0.00 N ATOM 0 H ARG A 24 1.114 2.084 -0.183 1.00 0.00 H new ATOM 0 HA ARG A 24 3.900 2.033 -1.143 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.065 0.839 1.000 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.237 -0.268 -0.077 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.628 -0.486 -1.208 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.193 0.117 0.337 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.192 -2.129 0.343 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.842 -2.499 -0.116 1.00 0.00 H new ATOM 0 HE ARG A 24 4.570 -0.962 2.385 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.818 -4.127 0.838 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.379 -4.929 2.309 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.292 -2.001 4.270 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.646 -3.732 4.243 1.00 0.00 H new ATOM 326 N PRO A 25 3.189 1.427 -3.456 1.00 0.00 N ATOM 327 CA PRO A 25 2.927 0.962 -4.821 1.00 0.00 C ATOM 328 C PRO A 25 3.440 -0.454 -5.060 1.00 0.00 C ATOM 329 O PRO A 25 3.363 -0.973 -6.172 1.00 0.00 O ATOM 330 CB PRO A 25 3.693 1.962 -5.691 1.00 0.00 C ATOM 331 CG PRO A 25 4.778 2.477 -4.809 1.00 0.00 C ATOM 332 CD PRO A 25 4.210 2.488 -3.417 1.00 0.00 C ATOM 0 HA PRO A 25 1.860 0.918 -5.038 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.100 1.482 -6.581 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.044 2.768 -6.033 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.661 1.841 -4.865 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.086 3.478 -5.113 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.976 2.282 -2.669 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.774 3.456 -3.168 1.00 0.00 H new ATOM 340 N GLY A 26 3.964 -1.074 -4.007 1.00 0.00 N ATOM 341 CA GLY A 26 4.482 -2.424 -4.123 1.00 0.00 C ATOM 342 C GLY A 26 3.775 -3.398 -3.201 1.00 0.00 C ATOM 343 O GLY A 26 3.152 -2.994 -2.219 1.00 0.00 O ATOM 0 H GLY A 26 4.039 -0.665 -3.076 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.377 -2.763 -5.154 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.548 -2.422 -3.895 1.00 0.00 H new ATOM 347 N CYS A 27 3.871 -4.685 -3.517 1.00 0.00 N ATOM 348 CA CYS A 27 3.234 -5.720 -2.712 1.00 0.00 C ATOM 349 C CYS A 27 4.201 -6.268 -1.666 1.00 0.00 C ATOM 350 O CYS A 27 5.413 -6.089 -1.774 1.00 0.00 O ATOM 351 CB CYS A 27 2.735 -6.857 -3.606 1.00 0.00 C ATOM 352 SG CYS A 27 2.566 -8.457 -2.751 1.00 0.00 S ATOM 0 H CYS A 27 4.384 -5.036 -4.325 1.00 0.00 H new ATOM 0 HA CYS A 27 2.384 -5.272 -2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.768 -6.578 -4.025 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.423 -6.975 -4.443 1.00 0.00 H new ATOM 357 N GLU A 28 3.654 -6.936 -0.655 1.00 0.00 N ATOM 358 CA GLU A 28 4.469 -7.509 0.410 1.00 0.00 C ATOM 359 C GLU A 28 4.566 -9.025 0.265 1.00 0.00 C ATOM 360 O GLU A 28 5.626 -9.613 0.476 1.00 0.00 O ATOM 361 CB GLU A 28 3.883 -7.153 1.778 1.00 0.00 C ATOM 362 CG GLU A 28 4.630 -7.782 2.942 1.00 0.00 C ATOM 363 CD GLU A 28 6.135 -7.749 2.755 1.00 0.00 C ATOM 364 OE1 GLU A 28 6.694 -6.638 2.639 1.00 0.00 O ATOM 365 OE2 GLU A 28 6.753 -8.833 2.725 1.00 0.00 O ATOM 0 H GLU A 28 2.652 -7.094 -0.551 1.00 0.00 H new ATOM 0 HA GLU A 28 5.472 -7.089 0.332 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.890 -6.069 1.896 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.841 -7.471 1.811 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.370 -7.258 3.862 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.305 -8.816 3.062 1.00 0.00 H new ATOM 372 N MET A 29 3.451 -9.652 -0.097 1.00 0.00 N ATOM 373 CA MET A 29 3.410 -11.099 -0.271 1.00 0.00 C ATOM 374 C MET A 29 4.231 -11.524 -1.484 1.00 0.00 C ATOM 375 O MET A 29 5.350 -12.019 -1.346 1.00 0.00 O ATOM 376 CB MET A 29 1.964 -11.575 -0.427 1.00 0.00 C ATOM 377 CG MET A 29 1.123 -11.384 0.825 1.00 0.00 C ATOM 378 SD MET A 29 1.259 -12.771 1.970 1.00 0.00 S ATOM 379 CE MET A 29 2.178 -12.015 3.309 1.00 0.00 C ATOM 0 H MET A 29 2.564 -9.180 -0.275 1.00 0.00 H new ATOM 0 HA MET A 29 3.842 -11.559 0.618 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.500 -11.036 -1.253 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.965 -12.631 -0.697 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.433 -10.469 1.330 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.079 -11.253 0.541 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.342 -12.749 4.098 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.139 -11.661 2.936 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.612 -11.174 3.709 1.00 0.00 H new ATOM 389 N CYS A 30 3.668 -11.328 -2.672 1.00 0.00 N ATOM 390 CA CYS A 30 4.348 -11.692 -3.910 1.00 0.00 C ATOM 391 C CYS A 30 5.136 -10.509 -4.465 1.00 0.00 C ATOM 392 O CYS A 30 5.493 -10.487 -5.644 1.00 0.00 O ATOM 393 CB CYS A 30 3.335 -12.177 -4.948 1.00 0.00 C ATOM 394 SG CYS A 30 2.149 -10.902 -5.484 1.00 0.00 S ATOM 0 H CYS A 30 2.743 -10.919 -2.804 1.00 0.00 H new ATOM 0 HA CYS A 30 5.046 -12.499 -3.689 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.874 -12.546 -5.821 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.783 -13.021 -4.534 1.00 0.00 H new ATOM 399 N CYS A 31 5.402 -9.529 -3.610 1.00 0.00 N ATOM 400 CA CYS A 31 6.147 -8.342 -4.014 1.00 0.00 C ATOM 401 C CYS A 31 5.843 -7.977 -5.464 1.00 0.00 C ATOM 402 O CYS A 31 6.712 -7.488 -6.187 1.00 0.00 O ATOM 403 CB CYS A 31 7.649 -8.572 -3.838 1.00 0.00 C ATOM 404 SG CYS A 31 8.205 -8.526 -2.118 1.00 0.00 S ATOM 0 H CYS A 31 5.113 -9.532 -2.632 1.00 0.00 H new ATOM 0 HA CYS A 31 5.837 -7.514 -3.377 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.911 -9.539 -4.268 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.191 -7.814 -4.404 1.00 0.00 H new ATOM 0 HG CYS A 31 9.488 -8.733 -2.071 1.00 0.00 H new ATOM 410 N ARG A 32 4.606 -8.221 -5.883 1.00 0.00 N ATOM 411 CA ARG A 32 4.188 -7.921 -7.247 1.00 0.00 C ATOM 412 C ARG A 32 3.857 -6.439 -7.401 1.00 0.00 C ATOM 413 O ARG A 32 2.948 -5.926 -6.750 1.00 0.00 O ATOM 414 CB ARG A 32 2.973 -8.769 -7.629 1.00 0.00 C ATOM 415 CG ARG A 32 2.466 -8.505 -9.038 1.00 0.00 C ATOM 416 CD ARG A 32 1.724 -9.710 -9.596 1.00 0.00 C ATOM 417 NE ARG A 32 2.637 -10.767 -10.021 1.00 0.00 N ATOM 418 CZ ARG A 32 3.214 -10.803 -11.218 1.00 0.00 C ATOM 419 NH1 ARG A 32 2.973 -9.845 -12.103 1.00 0.00 N ATOM 420 NH2 ARG A 32 4.034 -11.798 -11.530 1.00 0.00 N ATOM 0 H ARG A 32 3.875 -8.626 -5.297 1.00 0.00 H new ATOM 0 HA ARG A 32 5.015 -8.162 -7.915 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.233 -9.824 -7.537 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.168 -8.576 -6.920 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.804 -7.639 -9.032 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.306 -8.260 -9.688 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.045 -10.101 -8.838 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.111 -9.398 -10.442 1.00 0.00 H new ATOM 0 HE ARG A 32 2.843 -11.519 -9.363 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.344 -9.078 -11.866 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.417 -9.875 -13.021 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.222 -12.536 -10.851 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.476 -11.825 -12.449 1.00 0.00 H new ATOM 434 N ALA A 33 4.601 -5.759 -8.267 1.00 0.00 N ATOM 435 CA ALA A 33 4.386 -4.337 -8.507 1.00 0.00 C ATOM 436 C ALA A 33 2.897 -4.010 -8.564 1.00 0.00 C ATOM 437 O ALA A 33 2.090 -4.823 -9.014 1.00 0.00 O ATOM 438 CB ALA A 33 5.072 -3.910 -9.796 1.00 0.00 C ATOM 0 H ALA A 33 5.358 -6.170 -8.814 1.00 0.00 H new ATOM 0 HA ALA A 33 4.822 -3.783 -7.676 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.903 -2.846 -9.963 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.143 -4.100 -9.719 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.662 -4.478 -10.631 1.00 0.00 H new ATOM 444 N ARG A 34 2.541 -2.814 -8.105 1.00 0.00 N ATOM 445 CA ARG A 34 1.150 -2.381 -8.103 1.00 0.00 C ATOM 446 C ARG A 34 0.669 -2.085 -9.520 1.00 0.00 C ATOM 447 O ARG A 34 1.394 -1.527 -10.344 1.00 0.00 O ATOM 448 CB ARG A 34 0.983 -1.137 -7.227 1.00 0.00 C ATOM 449 CG ARG A 34 -0.406 -0.523 -7.300 1.00 0.00 C ATOM 450 CD ARG A 34 -0.411 0.905 -6.776 1.00 0.00 C ATOM 451 NE ARG A 34 0.424 1.789 -7.585 1.00 0.00 N ATOM 452 CZ ARG A 34 0.267 3.107 -7.634 1.00 0.00 C ATOM 453 NH1 ARG A 34 -0.688 3.691 -6.923 1.00 0.00 N ATOM 454 NH2 ARG A 34 1.067 3.844 -8.394 1.00 0.00 N ATOM 0 H ARG A 34 3.197 -2.129 -7.730 1.00 0.00 H new ATOM 0 HA ARG A 34 0.545 -3.190 -7.695 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.201 -1.400 -6.192 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.718 -0.390 -7.528 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.757 -0.534 -8.332 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.103 -1.127 -6.720 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.433 1.283 -6.764 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.056 0.914 -5.746 1.00 0.00 H new ATOM 0 HE ARG A 34 1.169 1.371 -8.143 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.304 3.128 -6.337 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.806 4.703 -6.962 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.803 3.398 -8.941 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.946 4.856 -8.431 1.00 0.00 H new ATOM 468 N PRO A 35 -0.582 -2.469 -9.814 1.00 0.00 N ATOM 469 CA PRO A 35 -1.187 -2.256 -11.132 1.00 0.00 C ATOM 470 C PRO A 35 -1.470 -0.784 -11.409 1.00 0.00 C ATOM 471 O PRO A 35 -1.691 -0.001 -10.485 1.00 0.00 O ATOM 472 CB PRO A 35 -2.496 -3.046 -11.053 1.00 0.00 C ATOM 473 CG PRO A 35 -2.822 -3.095 -9.600 1.00 0.00 C ATOM 474 CD PRO A 35 -1.502 -3.141 -8.881 1.00 0.00 C ATOM 0 HA PRO A 35 -0.528 -2.575 -11.939 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.288 -2.557 -11.620 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.379 -4.048 -11.467 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.400 -2.221 -9.300 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.425 -3.972 -9.365 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.549 -2.626 -7.922 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.191 -4.166 -8.678 1.00 0.00 H new ATOM 482 N GLU A 36 -1.460 -0.414 -12.686 1.00 0.00 N ATOM 483 CA GLU A 36 -1.715 0.966 -13.082 1.00 0.00 C ATOM 484 C GLU A 36 -3.209 1.274 -13.051 1.00 0.00 C ATOM 485 O GLU A 36 -3.625 2.336 -12.589 1.00 0.00 O ATOM 486 CB GLU A 36 -1.159 1.228 -14.484 1.00 0.00 C ATOM 487 CG GLU A 36 0.340 1.007 -14.595 1.00 0.00 C ATOM 488 CD GLU A 36 1.136 1.960 -13.725 1.00 0.00 C ATOM 489 OE1 GLU A 36 1.334 1.649 -12.532 1.00 0.00 O ATOM 490 OE2 GLU A 36 1.562 3.016 -14.238 1.00 0.00 O ATOM 0 H GLU A 36 -1.278 -1.050 -13.463 1.00 0.00 H new ATOM 0 HA GLU A 36 -1.212 1.620 -12.370 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.667 0.577 -15.195 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.389 2.254 -14.771 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.574 -0.019 -14.312 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.645 1.128 -15.634 1.00 0.00 H new ATOM 497 N ALA A 37 -4.011 0.336 -13.545 1.00 0.00 N ATOM 498 CA ALA A 37 -5.459 0.506 -13.572 1.00 0.00 C ATOM 499 C ALA A 37 -5.950 1.231 -12.324 1.00 0.00 C ATOM 500 O ALA A 37 -6.619 2.261 -12.415 1.00 0.00 O ATOM 501 CB ALA A 37 -6.146 -0.845 -13.706 1.00 0.00 C ATOM 0 H ALA A 37 -3.683 -0.549 -13.932 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.713 1.117 -14.438 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.227 -0.703 -13.725 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.827 -1.325 -14.631 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.877 -1.475 -12.858 1.00 0.00 H new ATOM 507 N TYR A 38 -5.615 0.687 -11.160 1.00 0.00 N ATOM 508 CA TYR A 38 -6.025 1.280 -9.892 1.00 0.00 C ATOM 509 C TYR A 38 -5.596 2.742 -9.811 1.00 0.00 C ATOM 510 O TYR A 38 -4.705 3.179 -10.539 1.00 0.00 O ATOM 511 CB TYR A 38 -5.430 0.496 -8.722 1.00 0.00 C ATOM 512 CG TYR A 38 -5.516 1.224 -7.399 1.00 0.00 C ATOM 513 CD1 TYR A 38 -6.741 1.442 -6.782 1.00 0.00 C ATOM 514 CD2 TYR A 38 -4.371 1.693 -6.767 1.00 0.00 C ATOM 515 CE1 TYR A 38 -6.824 2.108 -5.574 1.00 0.00 C ATOM 516 CE2 TYR A 38 -4.444 2.358 -5.558 1.00 0.00 C ATOM 517 CZ TYR A 38 -5.673 2.564 -4.966 1.00 0.00 C ATOM 518 OH TYR A 38 -5.751 3.225 -3.762 1.00 0.00 O ATOM 0 H TYR A 38 -5.060 -0.164 -11.068 1.00 0.00 H new ATOM 0 HA TYR A 38 -7.113 1.236 -9.834 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -5.947 -0.460 -8.636 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.385 0.275 -8.938 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.644 1.085 -7.254 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.407 1.535 -7.229 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.785 2.271 -5.109 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -3.544 2.715 -5.079 1.00 0.00 H new ATOM 0 HH TYR A 38 -4.851 3.479 -3.469 1.00 0.00 H new ATOM 528 N GLN A 39 -6.235 3.491 -8.919 1.00 0.00 N ATOM 529 CA GLN A 39 -5.920 4.903 -8.741 1.00 0.00 C ATOM 530 C GLN A 39 -5.859 5.266 -7.261 1.00 0.00 C ATOM 531 O GLN A 39 -6.626 4.744 -6.452 1.00 0.00 O ATOM 532 CB GLN A 39 -6.961 5.773 -9.449 1.00 0.00 C ATOM 533 CG GLN A 39 -6.692 5.957 -10.934 1.00 0.00 C ATOM 534 CD GLN A 39 -7.532 7.060 -11.547 1.00 0.00 C ATOM 535 OE1 GLN A 39 -8.667 6.832 -11.965 1.00 0.00 O ATOM 536 NE2 GLN A 39 -6.977 8.265 -11.604 1.00 0.00 N ATOM 0 H GLN A 39 -6.974 3.144 -8.308 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.941 5.088 -9.182 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.946 5.324 -9.320 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.991 6.752 -8.970 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.636 6.184 -11.083 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -6.893 5.021 -11.455 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.033 8.409 -11.245 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -7.495 9.046 -12.006 1.00 0.00 H new ATOM 545 N VAL A 40 -4.941 6.163 -6.914 1.00 0.00 N ATOM 546 CA VAL A 40 -4.780 6.596 -5.531 1.00 0.00 C ATOM 547 C VAL A 40 -5.823 7.644 -5.159 1.00 0.00 C ATOM 548 O VAL A 40 -6.066 8.602 -5.893 1.00 0.00 O ATOM 549 CB VAL A 40 -3.375 7.175 -5.284 1.00 0.00 C ATOM 550 CG1 VAL A 40 -3.230 7.630 -3.840 1.00 0.00 C ATOM 551 CG2 VAL A 40 -2.307 6.151 -5.638 1.00 0.00 C ATOM 0 H VAL A 40 -4.298 6.604 -7.572 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.916 5.714 -4.905 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.241 8.044 -5.928 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.230 8.036 -3.685 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.972 8.399 -3.625 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.384 6.781 -3.174 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.320 6.577 -5.457 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.437 5.262 -5.021 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -2.398 5.879 -6.690 1.00 0.00 H new ATOM 561 N PRO A 41 -6.454 7.462 -3.989 1.00 0.00 N ATOM 562 CA PRO A 41 -7.480 8.383 -3.492 1.00 0.00 C ATOM 563 C PRO A 41 -6.899 9.731 -3.079 1.00 0.00 C ATOM 564 O PRO A 41 -5.923 9.794 -2.332 1.00 0.00 O ATOM 565 CB PRO A 41 -8.052 7.652 -2.274 1.00 0.00 C ATOM 566 CG PRO A 41 -6.952 6.755 -1.820 1.00 0.00 C ATOM 567 CD PRO A 41 -6.214 6.343 -3.063 1.00 0.00 C ATOM 0 HA PRO A 41 -8.223 8.616 -4.255 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -8.340 8.353 -1.491 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -8.944 7.083 -2.536 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -6.289 7.271 -1.126 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.349 5.886 -1.295 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -5.150 6.202 -2.871 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -6.593 5.402 -3.462 1.00 0.00 H new ATOM 575 N ALA A 42 -7.504 10.806 -3.571 1.00 0.00 N ATOM 576 CA ALA A 42 -7.048 12.153 -3.251 1.00 0.00 C ATOM 577 C ALA A 42 -7.421 12.535 -1.823 1.00 0.00 C ATOM 578 O ALA A 42 -6.578 12.994 -1.053 1.00 0.00 O ATOM 579 CB ALA A 42 -7.630 13.156 -4.237 1.00 0.00 C ATOM 0 H ALA A 42 -8.312 10.771 -4.193 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.961 12.170 -3.331 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.281 14.158 -3.986 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.308 12.902 -5.247 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -8.718 13.127 -4.185 1.00 0.00 H new ATOM 585 N SER A 43 -8.690 12.342 -1.476 1.00 0.00 N ATOM 586 CA SER A 43 -9.175 12.670 -0.141 1.00 0.00 C ATOM 587 C SER A 43 -8.876 11.540 0.839 1.00 0.00 C ATOM 588 O SER A 43 -9.691 11.224 1.706 1.00 0.00 O ATOM 589 CB SER A 43 -10.680 12.946 -0.176 1.00 0.00 C ATOM 590 OG SER A 43 -10.996 13.927 -1.148 1.00 0.00 O ATOM 0 H SER A 43 -9.400 11.960 -2.101 1.00 0.00 H new ATOM 0 HA SER A 43 -8.656 13.567 0.197 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.217 12.024 -0.398 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.014 13.281 0.806 1.00 0.00 H new ATOM 0 HG SER A 43 -11.963 14.084 -1.152 1.00 0.00 H new ATOM 596 N TYR A 44 -7.703 10.935 0.694 1.00 0.00 N ATOM 597 CA TYR A 44 -7.296 9.838 1.564 1.00 0.00 C ATOM 598 C TYR A 44 -6.326 10.324 2.637 1.00 0.00 C ATOM 599 O TYR A 44 -6.402 9.907 3.792 1.00 0.00 O ATOM 600 CB TYR A 44 -6.649 8.721 0.743 1.00 0.00 C ATOM 601 CG TYR A 44 -5.810 7.772 1.568 1.00 0.00 C ATOM 602 CD1 TYR A 44 -6.398 6.740 2.290 1.00 0.00 C ATOM 603 CD2 TYR A 44 -4.428 7.905 1.625 1.00 0.00 C ATOM 604 CE1 TYR A 44 -5.636 5.871 3.045 1.00 0.00 C ATOM 605 CE2 TYR A 44 -3.657 7.039 2.377 1.00 0.00 C ATOM 606 CZ TYR A 44 -4.266 6.025 3.085 1.00 0.00 C ATOM 607 OH TYR A 44 -3.502 5.160 3.836 1.00 0.00 O ATOM 0 H TYR A 44 -7.017 11.186 -0.018 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.187 9.448 2.056 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.430 8.155 0.236 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.024 9.166 -0.031 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -7.470 6.616 2.260 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.948 8.699 1.072 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -6.110 5.075 3.601 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.584 7.156 2.410 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.556 5.405 3.756 1.00 0.00 H new ATOM 617 N GLN A 45 -5.415 11.208 2.244 1.00 0.00 N ATOM 618 CA GLN A 45 -4.429 11.752 3.171 1.00 0.00 C ATOM 619 C GLN A 45 -5.110 12.490 4.319 1.00 0.00 C ATOM 620 O GLN A 45 -6.013 13.303 4.117 1.00 0.00 O ATOM 621 CB GLN A 45 -3.474 12.695 2.438 1.00 0.00 C ATOM 622 CG GLN A 45 -2.088 12.761 3.059 1.00 0.00 C ATOM 623 CD GLN A 45 -1.314 11.468 2.896 1.00 0.00 C ATOM 624 OE1 GLN A 45 -1.296 10.625 3.793 1.00 0.00 O ATOM 625 NE2 GLN A 45 -0.668 11.305 1.748 1.00 0.00 N ATOM 0 H GLN A 45 -5.339 11.563 1.291 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.860 10.920 3.585 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.383 12.373 1.401 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.905 13.696 2.424 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -1.527 13.576 2.601 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.180 12.994 4.120 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -0.710 12.030 1.032 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -0.129 10.455 1.582 1.00 0.00 H new ATOM 634 N PRO A 46 -4.670 12.202 5.552 1.00 0.00 N ATOM 635 CA PRO A 46 -5.223 12.828 6.757 1.00 0.00 C ATOM 636 C PRO A 46 -4.856 14.304 6.864 1.00 0.00 C ATOM 637 O PRO A 46 -5.127 14.950 7.876 1.00 0.00 O ATOM 638 CB PRO A 46 -4.581 12.034 7.896 1.00 0.00 C ATOM 639 CG PRO A 46 -3.315 11.501 7.321 1.00 0.00 C ATOM 640 CD PRO A 46 -3.597 11.244 5.866 1.00 0.00 C ATOM 0 HA PRO A 46 -6.313 12.805 6.764 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -4.386 12.669 8.760 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -5.233 11.228 8.233 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.501 12.216 7.440 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -3.012 10.585 7.828 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -2.714 11.413 5.250 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -3.914 10.215 5.694 1.00 0.00 H new ATOM 648 N SER A 47 -4.237 14.833 5.813 1.00 0.00 N ATOM 649 CA SER A 47 -3.829 16.233 5.790 1.00 0.00 C ATOM 650 C SER A 47 -2.599 16.455 6.665 1.00 0.00 C ATOM 651 O SER A 47 -2.592 17.322 7.538 1.00 0.00 O ATOM 652 CB SER A 47 -4.976 17.128 6.266 1.00 0.00 C ATOM 653 OG SER A 47 -6.217 16.686 5.746 1.00 0.00 O ATOM 0 H SER A 47 -4.007 14.313 4.966 1.00 0.00 H new ATOM 0 HA SER A 47 -3.575 16.495 4.763 1.00 0.00 H new ATOM 0 HB2 SER A 47 -5.014 17.128 7.355 1.00 0.00 H new ATOM 0 HB3 SER A 47 -4.793 18.156 5.954 1.00 0.00 H new ATOM 0 HG SER A 47 -6.934 17.273 6.066 1.00 0.00 H new ATOM 659 N GLY A 48 -1.559 15.663 6.424 1.00 0.00 N ATOM 660 CA GLY A 48 -0.337 15.787 7.197 1.00 0.00 C ATOM 661 C GLY A 48 0.633 16.784 6.593 1.00 0.00 C ATOM 662 O GLY A 48 0.236 17.801 6.024 1.00 0.00 O ATOM 0 H GLY A 48 -1.541 14.938 5.707 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.583 16.094 8.213 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.145 14.812 7.267 1.00 0.00 H new ATOM 666 N PRO A 49 1.937 16.495 6.716 1.00 0.00 N ATOM 667 CA PRO A 49 2.993 17.363 6.185 1.00 0.00 C ATOM 668 C PRO A 49 3.035 17.358 4.661 1.00 0.00 C ATOM 669 O PRO A 49 2.395 16.528 4.016 1.00 0.00 O ATOM 670 CB PRO A 49 4.274 16.752 6.758 1.00 0.00 C ATOM 671 CG PRO A 49 3.936 15.322 7.004 1.00 0.00 C ATOM 672 CD PRO A 49 2.481 15.300 7.383 1.00 0.00 C ATOM 0 HA PRO A 49 2.841 18.406 6.461 1.00 0.00 H new ATOM 0 HB2 PRO A 49 5.105 16.848 6.059 1.00 0.00 H new ATOM 0 HB3 PRO A 49 4.573 17.252 7.679 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.117 14.720 6.114 1.00 0.00 H new ATOM 0 HG3 PRO A 49 4.553 14.907 7.801 1.00 0.00 H new ATOM 0 HD2 PRO A 49 1.990 14.389 7.040 1.00 0.00 H new ATOM 0 HD3 PRO A 49 2.346 15.347 8.464 1.00 0.00 H new ATOM 680 N SER A 50 3.793 18.289 4.092 1.00 0.00 N ATOM 681 CA SER A 50 3.916 18.394 2.642 1.00 0.00 C ATOM 682 C SER A 50 3.966 17.011 2.000 1.00 0.00 C ATOM 683 O SER A 50 3.308 16.759 0.991 1.00 0.00 O ATOM 684 CB SER A 50 5.171 19.187 2.272 1.00 0.00 C ATOM 685 OG SER A 50 5.125 20.496 2.813 1.00 0.00 O ATOM 0 H SER A 50 4.331 18.982 4.612 1.00 0.00 H new ATOM 0 HA SER A 50 3.039 18.919 2.264 1.00 0.00 H new ATOM 0 HB2 SER A 50 6.055 18.668 2.642 1.00 0.00 H new ATOM 0 HB3 SER A 50 5.264 19.241 1.187 1.00 0.00 H new ATOM 0 HG SER A 50 5.939 20.982 2.564 1.00 0.00 H new ATOM 691 N SER A 51 4.752 16.118 2.593 1.00 0.00 N ATOM 692 CA SER A 51 4.892 14.761 2.078 1.00 0.00 C ATOM 693 C SER A 51 5.571 13.858 3.103 1.00 0.00 C ATOM 694 O SER A 51 6.489 14.278 3.806 1.00 0.00 O ATOM 695 CB SER A 51 5.696 14.768 0.776 1.00 0.00 C ATOM 696 OG SER A 51 5.618 13.513 0.122 1.00 0.00 O ATOM 0 H SER A 51 5.302 16.310 3.431 1.00 0.00 H new ATOM 0 HA SER A 51 3.894 14.369 1.879 1.00 0.00 H new ATOM 0 HB2 SER A 51 5.319 15.550 0.116 1.00 0.00 H new ATOM 0 HB3 SER A 51 6.738 15.006 0.990 1.00 0.00 H new ATOM 0 HG SER A 51 6.138 13.544 -0.708 1.00 0.00 H new ATOM 702 N GLY A 52 5.111 12.613 3.183 1.00 0.00 N ATOM 703 CA GLY A 52 5.685 11.669 4.124 1.00 0.00 C ATOM 704 C GLY A 52 6.077 10.361 3.468 1.00 0.00 C ATOM 705 O GLY A 52 5.216 9.501 3.284 1.00 0.00 O ATOM 0 H GLY A 52 4.351 12.241 2.613 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.563 12.115 4.591 1.00 0.00 H new ATOM 0 HA3 GLY A 52 4.967 11.472 4.920 1.00 0.00 H new TER 709 GLY A 52 HETATM 710 ZN ZN A 401 1.090 -9.610 -3.997 1.00 0.00 ZN