USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 360 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 5 HIS : no HD1:sc= -0.0291 X(o=-0.029,f=-0.067) USER MOD Single : A 1 MET N :NH3+ 135:sc= 0.0102 (180deg=-0.336) USER MOD Single : A 2 ASN : amide:sc= -0.0054 K(o=-0.0054,f=-1.5) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.262 X(o=-0.26,f=-0.19) USER MOD Single : A 10 LYS NZ :NH3+ -140:sc= -0.806 (180deg=-3.38!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0951 USER MOD Single : A 18 TYR OH : rot -101:sc= -0.237 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= -1.16 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.451 K(o=-0.45,f=-1.4) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.417 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= -0.0557 USER MOD Single : A 41 SER OG : rot -56:sc= 0.151 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.760 -4.354 -7.128 1.00 1.31 N ATOM 2 CA MET A 1 0.628 -3.325 -6.102 1.00 71.33 C ATOM 3 C MET A 1 1.911 -3.204 -5.286 1.00 13.21 C ATOM 4 O MET A 1 2.669 -4.164 -5.157 1.00 72.05 O ATOM 5 CB MET A 1 -0.550 -3.644 -5.179 1.00 43.12 C ATOM 6 CG MET A 1 -0.385 -4.945 -4.410 1.00 43.24 C ATOM 7 SD MET A 1 -1.885 -5.430 -3.536 1.00 1.34 S ATOM 8 CE MET A 1 -1.496 -4.891 -1.872 1.00 52.34 C ATOM 0 H1 MET A 1 -0.095 -4.946 -7.138 1.00 1.31 H new ATOM 0 H2 MET A 1 0.880 -3.904 -8.058 1.00 1.31 H new ATOM 0 H3 MET A 1 1.589 -4.947 -6.921 1.00 1.31 H new ATOM 0 HA MET A 1 0.443 -2.372 -6.599 1.00 71.33 H new ATOM 0 HB2 MET A 1 -0.677 -2.826 -4.470 1.00 43.12 H new ATOM 0 HB3 MET A 1 -1.463 -3.696 -5.773 1.00 43.12 H new ATOM 0 HG2 MET A 1 -0.100 -5.738 -5.102 1.00 43.24 H new ATOM 0 HG3 MET A 1 0.430 -4.838 -3.694 1.00 43.24 H new ATOM 0 HE1 MET A 1 -2.331 -5.122 -1.210 1.00 52.34 H new ATOM 0 HE2 MET A 1 -0.602 -5.407 -1.522 1.00 52.34 H new ATOM 0 HE3 MET A 1 -1.319 -3.815 -1.870 1.00 52.34 H new ATOM 18 N ASN A 2 2.147 -2.017 -4.736 1.00 51.23 N ATOM 19 CA ASN A 2 3.339 -1.770 -3.933 1.00 32.10 C ATOM 20 C ASN A 2 4.604 -1.984 -4.758 1.00 25.14 C ATOM 21 O ASN A 2 4.543 -2.180 -5.971 1.00 75.35 O ATOM 22 CB ASN A 2 3.353 -2.688 -2.709 1.00 0.22 C ATOM 23 CG ASN A 2 3.681 -1.941 -1.430 1.00 60.22 C ATOM 24 OD1 ASN A 2 4.449 -0.979 -1.440 1.00 23.33 O ATOM 25 ND2 ASN A 2 3.098 -2.382 -0.322 1.00 24.45 N ATOM 0 H ASN A 2 1.529 -1.211 -4.832 1.00 51.23 H new ATOM 0 HA ASN A 2 3.315 -0.732 -3.600 1.00 32.10 H new ATOM 0 HB2 ASN A 2 2.380 -3.168 -2.607 1.00 0.22 H new ATOM 0 HB3 ASN A 2 4.085 -3.481 -2.861 1.00 0.22 H new ATOM 0 HD21 ASN A 2 3.280 -1.919 0.569 1.00 24.45 H new ATOM 0 HD22 ASN A 2 2.468 -3.183 -0.361 1.00 24.45 H new ATOM 32 N LYS A 3 5.753 -1.946 -4.090 1.00 14.52 N ATOM 33 CA LYS A 3 7.034 -2.137 -4.759 1.00 0.14 C ATOM 34 C LYS A 3 7.644 -3.486 -4.391 1.00 13.24 C ATOM 35 O LYS A 3 8.278 -4.137 -5.220 1.00 51.31 O ATOM 36 CB LYS A 3 8.000 -1.010 -4.386 1.00 42.13 C ATOM 37 CG LYS A 3 8.319 -0.947 -2.903 1.00 33.25 C ATOM 38 CD LYS A 3 8.845 0.421 -2.503 1.00 30.05 C ATOM 39 CE LYS A 3 10.006 0.308 -1.526 1.00 52.12 C ATOM 40 NZ LYS A 3 10.253 1.589 -0.808 1.00 21.10 N ATOM 0 H LYS A 3 5.822 -1.785 -3.085 1.00 14.52 H new ATOM 0 HA LYS A 3 6.860 -2.118 -5.835 1.00 0.14 H new ATOM 0 HB2 LYS A 3 8.928 -1.139 -4.943 1.00 42.13 H new ATOM 0 HB3 LYS A 3 7.571 -0.058 -4.697 1.00 42.13 H new ATOM 0 HG2 LYS A 3 7.422 -1.176 -2.327 1.00 33.25 H new ATOM 0 HG3 LYS A 3 9.059 -1.709 -2.656 1.00 33.25 H new ATOM 0 HD2 LYS A 3 9.168 0.962 -3.392 1.00 30.05 H new ATOM 0 HD3 LYS A 3 8.042 1.003 -2.050 1.00 30.05 H new ATOM 0 HE2 LYS A 3 9.796 -0.479 -0.802 1.00 52.12 H new ATOM 0 HE3 LYS A 3 10.907 0.014 -2.065 1.00 52.12 H new ATOM 0 HZ1 LYS A 3 11.051 1.471 -0.152 1.00 21.10 H new ATOM 0 HZ2 LYS A 3 10.478 2.335 -1.497 1.00 21.10 H new ATOM 0 HZ3 LYS A 3 9.402 1.857 -0.273 1.00 21.10 H new ATOM 54 N GLU A 4 7.446 -3.899 -3.143 1.00 33.13 N ATOM 55 CA GLU A 4 7.976 -5.171 -2.667 1.00 22.22 C ATOM 56 C GLU A 4 7.062 -6.326 -3.067 1.00 11.34 C ATOM 57 O GLU A 4 7.529 -7.412 -3.410 1.00 30.32 O ATOM 58 CB GLU A 4 8.144 -5.142 -1.146 1.00 63.32 C ATOM 59 CG GLU A 4 8.929 -3.942 -0.643 1.00 61.43 C ATOM 60 CD GLU A 4 10.123 -4.339 0.203 1.00 62.32 C ATOM 61 OE1 GLU A 4 9.912 -4.833 1.331 1.00 44.23 O ATOM 62 OE2 GLU A 4 11.268 -4.156 -0.262 1.00 35.50 O ATOM 0 H GLU A 4 6.923 -3.372 -2.444 1.00 33.13 H new ATOM 0 HA GLU A 4 8.951 -5.325 -3.130 1.00 22.22 H new ATOM 0 HB2 GLU A 4 7.159 -5.142 -0.680 1.00 63.32 H new ATOM 0 HB3 GLU A 4 8.648 -6.055 -0.827 1.00 63.32 H new ATOM 0 HG2 GLU A 4 9.271 -3.354 -1.494 1.00 61.43 H new ATOM 0 HG3 GLU A 4 8.270 -3.301 -0.057 1.00 61.43 H new ATOM 69 N HIS A 5 5.756 -6.082 -3.019 1.00 31.40 N ATOM 70 CA HIS A 5 4.775 -7.101 -3.376 1.00 71.10 C ATOM 71 C HIS A 5 4.708 -7.284 -4.889 1.00 53.12 C ATOM 72 O HIS A 5 4.662 -8.410 -5.386 1.00 54.54 O ATOM 73 CB HIS A 5 3.396 -6.723 -2.835 1.00 31.25 C ATOM 74 CG HIS A 5 2.394 -7.833 -2.919 1.00 62.45 C ATOM 75 ND1 HIS A 5 1.035 -7.630 -2.813 1.00 34.22 N ATOM 76 CD2 HIS A 5 2.561 -9.164 -3.104 1.00 11.02 C ATOM 77 CE1 HIS A 5 0.408 -8.788 -2.926 1.00 43.21 C ATOM 78 NE2 HIS A 5 1.312 -9.735 -3.104 1.00 11.31 N ATOM 0 H HIS A 5 5.353 -5.189 -2.737 1.00 31.40 H new ATOM 0 HA HIS A 5 5.087 -8.044 -2.927 1.00 71.10 H new ATOM 0 HB2 HIS A 5 3.496 -6.413 -1.795 1.00 31.25 H new ATOM 0 HB3 HIS A 5 3.021 -5.863 -3.390 1.00 31.25 H new ATOM 0 HD2 HIS A 5 3.501 -9.680 -3.228 1.00 11.02 H new ATOM 0 HE1 HIS A 5 -0.661 -8.935 -2.881 1.00 43.21 H new ATOM 0 HE2 HIS A 5 1.114 -10.729 -3.222 1.00 11.31 H new ATOM 86 N ILE A 6 4.702 -6.171 -5.615 1.00 52.01 N ATOM 87 CA ILE A 6 4.640 -6.209 -7.071 1.00 24.41 C ATOM 88 C ILE A 6 5.789 -7.030 -7.648 1.00 73.20 C ATOM 89 O ILE A 6 5.648 -7.666 -8.694 1.00 11.13 O ATOM 90 CB ILE A 6 4.683 -4.793 -7.674 1.00 2.23 C ATOM 91 CG1 ILE A 6 4.236 -4.824 -9.137 1.00 4.23 C ATOM 92 CG2 ILE A 6 6.083 -4.208 -7.554 1.00 33.22 C ATOM 93 CD1 ILE A 6 4.266 -3.468 -9.806 1.00 53.34 C ATOM 0 H ILE A 6 4.739 -5.232 -5.219 1.00 52.01 H new ATOM 0 HA ILE A 6 3.692 -6.678 -7.334 1.00 24.41 H new ATOM 0 HB ILE A 6 3.996 -4.156 -7.117 1.00 2.23 H new ATOM 0 HG12 ILE A 6 4.879 -5.508 -9.691 1.00 4.23 H new ATOM 0 HG13 ILE A 6 3.224 -5.225 -9.191 1.00 4.23 H new ATOM 0 HG21 ILE A 6 6.097 -3.207 -7.985 1.00 33.22 H new ATOM 0 HG22 ILE A 6 6.366 -4.155 -6.503 1.00 33.22 H new ATOM 0 HG23 ILE A 6 6.790 -4.843 -8.088 1.00 33.22 H new ATOM 0 HD11 ILE A 6 3.937 -3.565 -10.841 1.00 53.34 H new ATOM 0 HD12 ILE A 6 3.601 -2.786 -9.276 1.00 53.34 H new ATOM 0 HD13 ILE A 6 5.282 -3.074 -9.784 1.00 53.34 H new ATOM 105 N LEU A 7 6.925 -7.014 -6.960 1.00 14.25 N ATOM 106 CA LEU A 7 8.098 -7.759 -7.402 1.00 44.52 C ATOM 107 C LEU A 7 7.747 -9.218 -7.674 1.00 10.24 C ATOM 108 O LEU A 7 8.298 -9.841 -8.580 1.00 43.02 O ATOM 109 CB LEU A 7 9.206 -7.676 -6.350 1.00 52.22 C ATOM 110 CG LEU A 7 10.527 -7.060 -6.813 1.00 72.32 C ATOM 111 CD1 LEU A 7 10.293 -5.680 -7.408 1.00 61.42 C ATOM 112 CD2 LEU A 7 11.514 -6.985 -5.657 1.00 51.35 C ATOM 0 H LEU A 7 7.059 -6.493 -6.093 1.00 14.25 H new ATOM 0 HA LEU A 7 8.453 -7.312 -8.330 1.00 44.52 H new ATOM 0 HB2 LEU A 7 8.834 -7.096 -5.505 1.00 52.22 H new ATOM 0 HB3 LEU A 7 9.407 -8.682 -5.983 1.00 52.22 H new ATOM 0 HG LEU A 7 10.953 -7.699 -7.587 1.00 72.32 H new ATOM 0 HD11 LEU A 7 11.244 -5.257 -7.732 1.00 61.42 H new ATOM 0 HD12 LEU A 7 9.622 -5.761 -8.263 1.00 61.42 H new ATOM 0 HD13 LEU A 7 9.845 -5.031 -6.656 1.00 61.42 H new ATOM 0 HD21 LEU A 7 12.448 -6.544 -6.004 1.00 51.35 H new ATOM 0 HD22 LEU A 7 11.096 -6.369 -4.861 1.00 51.35 H new ATOM 0 HD23 LEU A 7 11.706 -7.988 -5.276 1.00 51.35 H new ATOM 124 N ALA A 8 6.824 -9.756 -6.883 1.00 3.23 N ATOM 125 CA ALA A 8 6.396 -11.140 -7.040 1.00 60.14 C ATOM 126 C ALA A 8 5.714 -11.354 -8.388 1.00 5.14 C ATOM 127 O ALA A 8 5.813 -12.429 -8.979 1.00 11.41 O ATOM 128 CB ALA A 8 5.463 -11.536 -5.906 1.00 31.32 C ATOM 0 H ALA A 8 6.359 -9.254 -6.127 1.00 3.23 H new ATOM 0 HA ALA A 8 7.282 -11.774 -7.005 1.00 60.14 H new ATOM 0 HB1 ALA A 8 5.151 -12.572 -6.036 1.00 31.32 H new ATOM 0 HB2 ALA A 8 5.983 -11.430 -4.954 1.00 31.32 H new ATOM 0 HB3 ALA A 8 4.586 -10.889 -5.914 1.00 31.32 H new ATOM 134 N GLN A 9 5.023 -10.324 -8.866 1.00 25.20 N ATOM 135 CA GLN A 9 4.324 -10.401 -10.143 1.00 65.33 C ATOM 136 C GLN A 9 5.303 -10.659 -11.285 1.00 32.35 C ATOM 137 O GLN A 9 5.142 -11.608 -12.052 1.00 74.13 O ATOM 138 CB GLN A 9 3.549 -9.109 -10.403 1.00 51.31 C ATOM 139 CG GLN A 9 2.534 -8.780 -9.320 1.00 72.22 C ATOM 140 CD GLN A 9 1.698 -9.980 -8.921 1.00 14.13 C ATOM 141 OE1 GLN A 9 0.668 -10.265 -9.533 1.00 11.02 O ATOM 142 NE2 GLN A 9 2.137 -10.691 -7.889 1.00 21.10 N ATOM 0 H GLN A 9 4.932 -9.427 -8.389 1.00 25.20 H new ATOM 0 HA GLN A 9 3.622 -11.234 -10.095 1.00 65.33 H new ATOM 0 HB2 GLN A 9 4.255 -8.283 -10.491 1.00 51.31 H new ATOM 0 HB3 GLN A 9 3.033 -9.191 -11.360 1.00 51.31 H new ATOM 0 HG2 GLN A 9 3.055 -8.397 -8.443 1.00 72.22 H new ATOM 0 HG3 GLN A 9 1.877 -7.985 -9.672 1.00 72.22 H new ATOM 0 HE21 GLN A 9 2.996 -10.419 -7.411 1.00 21.10 H new ATOM 0 HE22 GLN A 9 1.615 -11.509 -7.575 1.00 21.10 H new ATOM 151 N LYS A 10 6.318 -9.808 -11.391 1.00 32.42 N ATOM 152 CA LYS A 10 7.324 -9.944 -12.437 1.00 52.35 C ATOM 153 C LYS A 10 8.193 -11.175 -12.201 1.00 10.31 C ATOM 154 O LYS A 10 8.957 -11.583 -13.075 1.00 2.52 O ATOM 155 CB LYS A 10 8.201 -8.691 -12.496 1.00 15.32 C ATOM 156 CG LYS A 10 9.238 -8.622 -11.388 1.00 74.02 C ATOM 157 CD LYS A 10 10.648 -8.773 -11.934 1.00 55.32 C ATOM 158 CE LYS A 10 11.532 -9.566 -10.984 1.00 15.20 C ATOM 159 NZ LYS A 10 11.644 -8.909 -9.652 1.00 55.12 N ATOM 0 H LYS A 10 6.465 -9.016 -10.765 1.00 32.42 H new ATOM 0 HA LYS A 10 6.807 -10.064 -13.389 1.00 52.35 H new ATOM 0 HB2 LYS A 10 8.709 -8.658 -13.460 1.00 15.32 H new ATOM 0 HB3 LYS A 10 7.564 -7.809 -12.441 1.00 15.32 H new ATOM 0 HG2 LYS A 10 9.150 -7.670 -10.864 1.00 74.02 H new ATOM 0 HG3 LYS A 10 9.044 -9.407 -10.657 1.00 74.02 H new ATOM 0 HD2 LYS A 10 10.613 -9.273 -12.902 1.00 55.32 H new ATOM 0 HD3 LYS A 10 11.083 -7.787 -12.100 1.00 55.32 H new ATOM 0 HE2 LYS A 10 11.124 -10.569 -10.861 1.00 15.20 H new ATOM 0 HE3 LYS A 10 12.525 -9.677 -11.419 1.00 15.20 H new ATOM 0 HZ1 LYS A 10 12.622 -8.990 -9.306 1.00 55.12 H new ATOM 0 HZ2 LYS A 10 11.389 -7.904 -9.738 1.00 55.12 H new ATOM 0 HZ3 LYS A 10 11.000 -9.374 -8.980 1.00 55.12 H new ATOM 173 N GLU A 11 8.069 -11.762 -11.015 1.00 22.02 N ATOM 174 CA GLU A 11 8.844 -12.947 -10.665 1.00 52.13 C ATOM 175 C GLU A 11 8.085 -14.220 -11.029 1.00 50.11 C ATOM 176 O GLU A 11 8.685 -15.271 -11.253 1.00 60.24 O ATOM 177 CB GLU A 11 9.173 -12.946 -9.171 1.00 41.20 C ATOM 178 CG GLU A 11 10.484 -13.637 -8.836 1.00 60.21 C ATOM 179 CD GLU A 11 10.349 -14.618 -7.688 1.00 24.14 C ATOM 180 OE1 GLU A 11 10.027 -14.176 -6.565 1.00 54.31 O ATOM 181 OE2 GLU A 11 10.567 -15.827 -7.911 1.00 31.23 O ATOM 0 H GLU A 11 7.440 -11.437 -10.281 1.00 22.02 H new ATOM 0 HA GLU A 11 9.773 -12.923 -11.234 1.00 52.13 H new ATOM 0 HB2 GLU A 11 9.214 -11.916 -8.817 1.00 41.20 H new ATOM 0 HB3 GLU A 11 8.365 -13.437 -8.629 1.00 41.20 H new ATOM 0 HG2 GLU A 11 10.849 -14.163 -9.718 1.00 60.21 H new ATOM 0 HG3 GLU A 11 11.232 -12.886 -8.581 1.00 60.21 H new ATOM 188 N VAL A 12 6.761 -14.117 -11.085 1.00 52.00 N ATOM 189 CA VAL A 12 5.919 -15.259 -11.422 1.00 12.42 C ATOM 190 C VAL A 12 5.646 -15.317 -12.921 1.00 24.44 C ATOM 191 O VAL A 12 4.704 -15.974 -13.366 1.00 64.04 O ATOM 192 CB VAL A 12 4.576 -15.207 -10.669 1.00 22.32 C ATOM 193 CG1 VAL A 12 4.801 -15.309 -9.168 1.00 23.11 C ATOM 194 CG2 VAL A 12 3.819 -13.935 -11.017 1.00 75.15 C ATOM 0 H VAL A 12 6.248 -13.255 -10.901 1.00 52.00 H new ATOM 0 HA VAL A 12 6.463 -16.154 -11.120 1.00 12.42 H new ATOM 0 HB VAL A 12 3.972 -16.059 -10.981 1.00 22.32 H new ATOM 0 HG11 VAL A 12 3.841 -15.270 -8.653 1.00 23.11 H new ATOM 0 HG12 VAL A 12 5.299 -16.251 -8.938 1.00 23.11 H new ATOM 0 HG13 VAL A 12 5.424 -14.479 -8.836 1.00 23.11 H new ATOM 0 HG21 VAL A 12 2.873 -13.915 -10.476 1.00 75.15 H new ATOM 0 HG22 VAL A 12 4.416 -13.068 -10.736 1.00 75.15 H new ATOM 0 HG23 VAL A 12 3.625 -13.909 -12.089 1.00 75.15 H new ATOM 204 N LEU A 13 6.477 -14.628 -13.695 1.00 11.44 N ATOM 205 CA LEU A 13 6.327 -14.601 -15.145 1.00 73.25 C ATOM 206 C LEU A 13 7.683 -14.706 -15.835 1.00 40.14 C ATOM 207 O LEU A 13 8.719 -14.398 -15.244 1.00 55.42 O ATOM 208 CB LEU A 13 5.618 -13.318 -15.581 1.00 52.33 C ATOM 209 CG LEU A 13 6.088 -12.029 -14.906 1.00 12.11 C ATOM 210 CD1 LEU A 13 7.342 -11.498 -15.583 1.00 53.11 C ATOM 211 CD2 LEU A 13 4.984 -10.982 -14.928 1.00 14.02 C ATOM 0 H LEU A 13 7.262 -14.080 -13.342 1.00 11.44 H new ATOM 0 HA LEU A 13 5.723 -15.460 -15.439 1.00 73.25 H new ATOM 0 HB2 LEU A 13 5.742 -13.206 -16.658 1.00 52.33 H new ATOM 0 HB3 LEU A 13 4.551 -13.435 -15.393 1.00 52.33 H new ATOM 0 HG LEU A 13 6.328 -12.253 -13.867 1.00 12.11 H new ATOM 0 HD11 LEU A 13 7.661 -10.580 -15.089 1.00 53.11 H new ATOM 0 HD12 LEU A 13 8.135 -12.242 -15.514 1.00 53.11 H new ATOM 0 HD13 LEU A 13 7.129 -11.290 -16.632 1.00 53.11 H new ATOM 0 HD21 LEU A 13 5.336 -10.071 -14.443 1.00 14.02 H new ATOM 0 HD22 LEU A 13 4.712 -10.762 -15.960 1.00 14.02 H new ATOM 0 HD23 LEU A 13 4.112 -11.362 -14.396 1.00 14.02 H new ATOM 223 N THR A 14 7.670 -15.141 -17.092 1.00 24.25 N ATOM 224 CA THR A 14 8.899 -15.286 -17.863 1.00 14.52 C ATOM 225 C THR A 14 9.733 -14.011 -17.811 1.00 41.03 C ATOM 226 O THR A 14 9.242 -12.932 -17.480 1.00 50.44 O ATOM 227 CB THR A 14 8.601 -15.631 -19.334 1.00 33.51 C ATOM 228 OG1 THR A 14 7.250 -15.281 -19.656 1.00 21.22 O ATOM 229 CG2 THR A 14 8.822 -17.113 -19.597 1.00 20.41 C ATOM 0 H THR A 14 6.822 -15.399 -17.597 1.00 24.25 H new ATOM 0 HA THR A 14 9.461 -16.104 -17.412 1.00 14.52 H new ATOM 0 HB THR A 14 9.284 -15.060 -19.963 1.00 33.51 H new ATOM 0 HG1 THR A 14 7.069 -15.502 -20.594 1.00 21.22 H new ATOM 0 HG21 THR A 14 8.605 -17.333 -20.642 1.00 20.41 H new ATOM 0 HG22 THR A 14 9.858 -17.371 -19.379 1.00 20.41 H new ATOM 0 HG23 THR A 14 8.161 -17.698 -18.958 1.00 20.41 H new ATOM 237 N PRO A 15 11.026 -14.135 -18.147 1.00 31.25 N ATOM 238 CA PRO A 15 11.956 -13.002 -18.147 1.00 71.13 C ATOM 239 C PRO A 15 11.660 -12.010 -19.267 1.00 12.14 C ATOM 240 O PRO A 15 11.947 -10.819 -19.144 1.00 54.45 O ATOM 241 CB PRO A 15 13.320 -13.663 -18.365 1.00 55.41 C ATOM 242 CG PRO A 15 13.014 -14.937 -19.073 1.00 62.31 C ATOM 243 CD PRO A 15 11.679 -15.391 -18.551 1.00 61.42 C ATOM 0 HA PRO A 15 11.891 -12.421 -17.227 1.00 71.13 H new ATOM 0 HB2 PRO A 15 13.977 -13.028 -18.959 1.00 55.41 H new ATOM 0 HB3 PRO A 15 13.826 -13.848 -17.418 1.00 55.41 H new ATOM 0 HG2 PRO A 15 12.980 -14.785 -20.152 1.00 62.31 H new ATOM 0 HG3 PRO A 15 13.783 -15.685 -18.880 1.00 62.31 H new ATOM 0 HD2 PRO A 15 11.105 -15.914 -19.316 1.00 61.42 H new ATOM 0 HD3 PRO A 15 11.788 -16.076 -17.710 1.00 61.42 H new ATOM 251 N ILE A 16 11.084 -12.508 -20.356 1.00 25.13 N ATOM 252 CA ILE A 16 10.748 -11.664 -21.496 1.00 24.14 C ATOM 253 C ILE A 16 9.521 -10.808 -21.203 1.00 31.02 C ATOM 254 O ILE A 16 9.431 -9.664 -21.646 1.00 53.30 O ATOM 255 CB ILE A 16 10.485 -12.504 -22.760 1.00 1.34 C ATOM 256 CG1 ILE A 16 11.804 -12.845 -23.455 1.00 64.43 C ATOM 257 CG2 ILE A 16 9.558 -11.758 -23.707 1.00 51.34 C ATOM 258 CD1 ILE A 16 11.995 -14.327 -23.695 1.00 51.34 C ATOM 0 H ILE A 16 10.840 -13.492 -20.473 1.00 25.13 H new ATOM 0 HA ILE A 16 11.606 -11.016 -21.673 1.00 24.14 H new ATOM 0 HB ILE A 16 10.000 -13.435 -22.466 1.00 1.34 H new ATOM 0 HG12 ILE A 16 11.848 -12.322 -24.410 1.00 64.43 H new ATOM 0 HG13 ILE A 16 12.631 -12.474 -22.850 1.00 64.43 H new ATOM 0 HG21 ILE A 16 9.381 -12.364 -24.596 1.00 51.34 H new ATOM 0 HG22 ILE A 16 8.609 -11.561 -23.208 1.00 51.34 H new ATOM 0 HG23 ILE A 16 10.018 -10.813 -23.998 1.00 51.34 H new ATOM 0 HD11 ILE A 16 12.951 -14.495 -24.191 1.00 51.34 H new ATOM 0 HD12 ILE A 16 11.983 -14.855 -22.741 1.00 51.34 H new ATOM 0 HD13 ILE A 16 11.188 -14.700 -24.326 1.00 51.34 H new ATOM 270 N GLU A 17 8.579 -11.371 -20.452 1.00 1.40 N ATOM 271 CA GLU A 17 7.357 -10.658 -20.099 1.00 41.42 C ATOM 272 C GLU A 17 7.627 -9.620 -19.013 1.00 32.42 C ATOM 273 O GLU A 17 7.047 -8.534 -19.019 1.00 32.35 O ATOM 274 CB GLU A 17 6.285 -11.641 -19.626 1.00 31.13 C ATOM 275 CG GLU A 17 5.423 -12.190 -20.750 1.00 40.23 C ATOM 276 CD GLU A 17 3.945 -12.183 -20.410 1.00 4.44 C ATOM 277 OE1 GLU A 17 3.319 -13.262 -20.466 1.00 50.44 O ATOM 278 OE2 GLU A 17 3.416 -11.099 -20.087 1.00 33.14 O ATOM 0 H GLU A 17 8.639 -12.318 -20.077 1.00 1.40 H new ATOM 0 HA GLU A 17 6.998 -10.142 -20.989 1.00 41.42 H new ATOM 0 HB2 GLU A 17 6.768 -12.472 -19.111 1.00 31.13 H new ATOM 0 HB3 GLU A 17 5.644 -11.144 -18.898 1.00 31.13 H new ATOM 0 HG2 GLU A 17 5.587 -11.599 -21.651 1.00 40.23 H new ATOM 0 HG3 GLU A 17 5.735 -13.210 -20.977 1.00 40.23 H new ATOM 285 N TYR A 18 8.510 -9.964 -18.082 1.00 0.41 N ATOM 286 CA TYR A 18 8.855 -9.064 -16.987 1.00 70.51 C ATOM 287 C TYR A 18 9.340 -7.719 -17.519 1.00 74.20 C ATOM 288 O TYR A 18 8.965 -6.666 -17.005 1.00 40.34 O ATOM 289 CB TYR A 18 9.933 -9.694 -16.103 1.00 14.13 C ATOM 290 CG TYR A 18 11.103 -8.777 -15.828 1.00 52.44 C ATOM 291 CD1 TYR A 18 10.988 -7.722 -14.931 1.00 42.21 C ATOM 292 CD2 TYR A 18 12.322 -8.964 -16.467 1.00 4.31 C ATOM 293 CE1 TYR A 18 12.054 -6.881 -14.678 1.00 3.53 C ATOM 294 CE2 TYR A 18 13.394 -8.128 -16.219 1.00 23.45 C ATOM 295 CZ TYR A 18 13.255 -7.088 -15.323 1.00 63.24 C ATOM 296 OH TYR A 18 14.320 -6.253 -15.074 1.00 62.14 O ATOM 0 H TYR A 18 9.000 -10.859 -18.063 1.00 0.41 H new ATOM 0 HA TYR A 18 7.958 -8.896 -16.392 1.00 70.51 H new ATOM 0 HB2 TYR A 18 9.485 -9.992 -15.155 1.00 14.13 H new ATOM 0 HB3 TYR A 18 10.299 -10.602 -16.582 1.00 14.13 H new ATOM 0 HD1 TYR A 18 10.049 -7.557 -14.423 1.00 42.21 H new ATOM 0 HD2 TYR A 18 12.434 -9.777 -17.170 1.00 4.31 H new ATOM 0 HE1 TYR A 18 11.947 -6.065 -13.978 1.00 3.53 H new ATOM 0 HE2 TYR A 18 14.335 -8.288 -16.724 1.00 23.45 H new ATOM 0 HH TYR A 18 14.404 -5.604 -15.803 1.00 62.14 H new ATOM 306 N GLU A 19 10.175 -7.765 -18.552 1.00 53.13 N ATOM 307 CA GLU A 19 10.711 -6.550 -19.154 1.00 42.13 C ATOM 308 C GLU A 19 9.587 -5.598 -19.552 1.00 50.24 C ATOM 309 O GLU A 19 9.731 -4.378 -19.465 1.00 1.12 O ATOM 310 CB GLU A 19 11.561 -6.894 -20.379 1.00 41.54 C ATOM 311 CG GLU A 19 13.025 -7.137 -20.055 1.00 45.14 C ATOM 312 CD GLU A 19 13.853 -7.441 -21.289 1.00 21.50 C ATOM 313 OE1 GLU A 19 13.536 -8.427 -21.987 1.00 73.30 O ATOM 314 OE2 GLU A 19 14.818 -6.695 -21.556 1.00 53.02 O ATOM 0 H GLU A 19 10.495 -8.629 -18.989 1.00 53.13 H new ATOM 0 HA GLU A 19 11.338 -6.054 -18.413 1.00 42.13 H new ATOM 0 HB2 GLU A 19 11.151 -7.784 -20.857 1.00 41.54 H new ATOM 0 HB3 GLU A 19 11.488 -6.081 -21.102 1.00 41.54 H new ATOM 0 HG2 GLU A 19 13.433 -6.259 -19.555 1.00 45.14 H new ATOM 0 HG3 GLU A 19 13.105 -7.968 -19.354 1.00 45.14 H new ATOM 321 N HIS A 20 8.467 -6.164 -19.991 1.00 22.21 N ATOM 322 CA HIS A 20 7.318 -5.367 -20.403 1.00 15.42 C ATOM 323 C HIS A 20 6.426 -5.041 -19.208 1.00 43.31 C ATOM 324 O HIS A 20 5.695 -4.050 -19.219 1.00 32.43 O ATOM 325 CB HIS A 20 6.511 -6.109 -21.468 1.00 54.04 C ATOM 326 CG HIS A 20 7.011 -5.886 -22.862 1.00 40.33 C ATOM 327 ND1 HIS A 20 6.439 -4.981 -23.731 1.00 51.24 N ATOM 328 CD2 HIS A 20 8.038 -6.455 -23.536 1.00 53.22 C ATOM 329 CE1 HIS A 20 7.091 -5.004 -24.880 1.00 71.41 C ATOM 330 NE2 HIS A 20 8.066 -5.890 -24.788 1.00 22.34 N ATOM 0 H HIS A 20 8.331 -7.172 -20.070 1.00 22.21 H new ATOM 0 HA HIS A 20 7.688 -4.432 -20.824 1.00 15.42 H new ATOM 0 HB2 HIS A 20 6.532 -7.177 -21.250 1.00 54.04 H new ATOM 0 HB3 HIS A 20 5.470 -5.792 -21.409 1.00 54.04 H new ATOM 0 HD2 HIS A 20 8.710 -7.212 -23.160 1.00 53.22 H new ATOM 0 HE1 HIS A 20 6.865 -4.401 -25.747 1.00 71.41 H new ATOM 0 HE2 HIS A 20 8.732 -6.118 -25.526 1.00 22.34 H new ATOM 338 N TYR A 21 6.492 -5.880 -18.181 1.00 23.12 N ATOM 339 CA TYR A 21 5.689 -5.683 -16.980 1.00 10.00 C ATOM 340 C TYR A 21 5.944 -4.306 -16.374 1.00 21.43 C ATOM 341 O TYR A 21 5.079 -3.739 -15.706 1.00 25.23 O ATOM 342 CB TYR A 21 5.998 -6.771 -15.950 1.00 75.23 C ATOM 343 CG TYR A 21 6.214 -6.238 -14.552 1.00 75.00 C ATOM 344 CD1 TYR A 21 5.175 -6.213 -13.629 1.00 41.21 C ATOM 345 CD2 TYR A 21 7.455 -5.759 -14.154 1.00 43.40 C ATOM 346 CE1 TYR A 21 5.367 -5.726 -12.351 1.00 4.14 C ATOM 347 CE2 TYR A 21 7.657 -5.271 -12.877 1.00 62.43 C ATOM 348 CZ TYR A 21 6.610 -5.257 -11.979 1.00 43.13 C ATOM 349 OH TYR A 21 6.807 -4.771 -10.707 1.00 50.00 O ATOM 0 H TYR A 21 7.093 -6.703 -18.156 1.00 23.12 H new ATOM 0 HA TYR A 21 4.638 -5.747 -17.262 1.00 10.00 H new ATOM 0 HB2 TYR A 21 5.177 -7.488 -15.934 1.00 75.23 H new ATOM 0 HB3 TYR A 21 6.889 -7.314 -16.264 1.00 75.23 H new ATOM 0 HD1 TYR A 21 4.201 -6.581 -13.916 1.00 41.21 H new ATOM 0 HD2 TYR A 21 8.277 -5.768 -14.855 1.00 43.40 H new ATOM 0 HE1 TYR A 21 4.548 -5.712 -11.647 1.00 4.14 H new ATOM 0 HE2 TYR A 21 8.629 -4.903 -12.584 1.00 62.43 H new ATOM 0 HH TYR A 21 7.738 -4.482 -10.608 1.00 50.00 H new ATOM 359 N VAL A 22 7.139 -3.774 -16.612 1.00 75.05 N ATOM 360 CA VAL A 22 7.509 -2.463 -16.092 1.00 61.35 C ATOM 361 C VAL A 22 6.968 -1.347 -16.979 1.00 63.32 C ATOM 362 O VAL A 22 6.850 -0.200 -16.550 1.00 13.45 O ATOM 363 CB VAL A 22 9.038 -2.317 -15.977 1.00 50.00 C ATOM 364 CG1 VAL A 22 9.406 -0.921 -15.499 1.00 44.33 C ATOM 365 CG2 VAL A 22 9.605 -3.376 -15.043 1.00 41.34 C ATOM 0 H VAL A 22 7.867 -4.231 -17.161 1.00 75.05 H new ATOM 0 HA VAL A 22 7.067 -2.380 -15.099 1.00 61.35 H new ATOM 0 HB VAL A 22 9.475 -2.464 -16.964 1.00 50.00 H new ATOM 0 HG11 VAL A 22 10.490 -0.836 -15.424 1.00 44.33 H new ATOM 0 HG12 VAL A 22 9.033 -0.183 -16.209 1.00 44.33 H new ATOM 0 HG13 VAL A 22 8.959 -0.742 -14.521 1.00 44.33 H new ATOM 0 HG21 VAL A 22 10.686 -3.258 -14.973 1.00 41.34 H new ATOM 0 HG22 VAL A 22 9.163 -3.262 -14.053 1.00 41.34 H new ATOM 0 HG23 VAL A 22 9.372 -4.367 -15.433 1.00 41.34 H new ATOM 375 N LYS A 23 6.641 -1.691 -18.220 1.00 74.41 N ATOM 376 CA LYS A 23 6.110 -0.720 -19.169 1.00 60.02 C ATOM 377 C LYS A 23 4.840 -0.070 -18.630 1.00 31.13 C ATOM 378 O LYS A 23 4.612 1.125 -18.822 1.00 61.20 O ATOM 379 CB LYS A 23 5.820 -1.394 -20.512 1.00 72.30 C ATOM 380 CG LYS A 23 7.052 -1.986 -21.174 1.00 40.25 C ATOM 381 CD LYS A 23 7.851 -0.926 -21.914 1.00 0.54 C ATOM 382 CE LYS A 23 8.696 -1.536 -23.022 1.00 12.25 C ATOM 383 NZ LYS A 23 10.126 -1.134 -22.914 1.00 54.42 N ATOM 0 H LYS A 23 6.735 -2.636 -18.592 1.00 74.41 H new ATOM 0 HA LYS A 23 6.861 0.057 -19.314 1.00 60.02 H new ATOM 0 HB2 LYS A 23 5.084 -2.184 -20.361 1.00 72.30 H new ATOM 0 HB3 LYS A 23 5.371 -0.664 -21.186 1.00 72.30 H new ATOM 0 HG2 LYS A 23 7.682 -2.456 -20.419 1.00 40.25 H new ATOM 0 HG3 LYS A 23 6.751 -2.769 -21.871 1.00 40.25 H new ATOM 0 HD2 LYS A 23 7.171 -0.187 -22.338 1.00 0.54 H new ATOM 0 HD3 LYS A 23 8.496 -0.399 -21.211 1.00 0.54 H new ATOM 0 HE2 LYS A 23 8.620 -2.623 -22.980 1.00 12.25 H new ATOM 0 HE3 LYS A 23 8.304 -1.226 -23.991 1.00 12.25 H new ATOM 0 HZ1 LYS A 23 10.669 -1.570 -23.687 1.00 54.42 H new ATOM 0 HZ2 LYS A 23 10.201 -0.099 -22.979 1.00 54.42 H new ATOM 0 HZ3 LYS A 23 10.508 -1.452 -22.000 1.00 54.42 H new ATOM 397 N HIS A 24 4.016 -0.864 -17.953 1.00 1.35 N ATOM 398 CA HIS A 24 2.769 -0.364 -17.383 1.00 65.32 C ATOM 399 C HIS A 24 3.036 0.450 -16.121 1.00 25.34 C ATOM 400 O HIS A 24 2.334 1.420 -15.835 1.00 13.03 O ATOM 401 CB HIS A 24 1.828 -1.526 -17.065 1.00 71.23 C ATOM 402 CG HIS A 24 0.925 -1.263 -15.900 1.00 35.51 C ATOM 403 ND1 HIS A 24 0.070 -0.183 -15.838 1.00 45.33 N ATOM 404 CD2 HIS A 24 0.744 -1.950 -14.747 1.00 51.04 C ATOM 405 CE1 HIS A 24 -0.595 -0.215 -14.698 1.00 11.33 C ATOM 406 NE2 HIS A 24 -0.205 -1.278 -14.017 1.00 52.35 N ATOM 0 H HIS A 24 4.189 -1.855 -17.786 1.00 1.35 H new ATOM 0 HA HIS A 24 2.296 0.286 -18.119 1.00 65.32 H new ATOM 0 HB2 HIS A 24 1.220 -1.742 -17.944 1.00 71.23 H new ATOM 0 HB3 HIS A 24 2.421 -2.418 -16.861 1.00 71.23 H new ATOM 0 HD2 HIS A 24 1.252 -2.858 -14.456 1.00 51.04 H new ATOM 0 HE1 HIS A 24 -1.333 0.505 -14.377 1.00 11.33 H new ATOM 0 HE2 HIS A 24 -0.552 -1.554 -13.099 1.00 52.35 H new ATOM 414 N LEU A 25 4.055 0.048 -15.368 1.00 40.23 N ATOM 415 CA LEU A 25 4.415 0.740 -14.135 1.00 73.13 C ATOM 416 C LEU A 25 4.634 2.228 -14.390 1.00 20.23 C ATOM 417 O LEU A 25 4.142 3.075 -13.644 1.00 22.02 O ATOM 418 CB LEU A 25 5.677 0.123 -13.531 1.00 20.33 C ATOM 419 CG LEU A 25 5.459 -1.057 -12.582 1.00 45.14 C ATOM 420 CD1 LEU A 25 4.201 -1.822 -12.962 1.00 42.01 C ATOM 421 CD2 LEU A 25 6.670 -1.979 -12.592 1.00 31.10 C ATOM 0 H LEU A 25 4.646 -0.753 -15.590 1.00 40.23 H new ATOM 0 HA LEU A 25 3.591 0.629 -13.430 1.00 73.13 H new ATOM 0 HB2 LEU A 25 6.322 -0.206 -14.346 1.00 20.33 H new ATOM 0 HB3 LEU A 25 6.216 0.902 -12.992 1.00 20.33 H new ATOM 0 HG LEU A 25 5.331 -0.668 -11.572 1.00 45.14 H new ATOM 0 HD11 LEU A 25 4.062 -2.658 -12.276 1.00 42.01 H new ATOM 0 HD12 LEU A 25 3.339 -1.157 -12.903 1.00 42.01 H new ATOM 0 HD13 LEU A 25 4.299 -2.200 -13.980 1.00 42.01 H new ATOM 0 HD21 LEU A 25 6.498 -2.813 -11.912 1.00 31.10 H new ATOM 0 HD22 LEU A 25 6.829 -2.360 -13.601 1.00 31.10 H new ATOM 0 HD23 LEU A 25 7.552 -1.425 -12.271 1.00 31.10 H new ATOM 433 N PHE A 26 5.374 2.539 -15.449 1.00 31.02 N ATOM 434 CA PHE A 26 5.657 3.925 -15.803 1.00 24.12 C ATOM 435 C PHE A 26 4.379 4.758 -15.805 1.00 1.24 C ATOM 436 O PHE A 26 4.406 5.956 -15.522 1.00 11.12 O ATOM 437 CB PHE A 26 6.328 3.996 -17.176 1.00 74.35 C ATOM 438 CG PHE A 26 7.639 3.267 -17.242 1.00 23.22 C ATOM 439 CD1 PHE A 26 7.834 2.245 -18.157 1.00 44.33 C ATOM 440 CD2 PHE A 26 8.677 3.603 -16.387 1.00 71.23 C ATOM 441 CE1 PHE A 26 9.040 1.573 -18.220 1.00 63.33 C ATOM 442 CE2 PHE A 26 9.885 2.934 -16.446 1.00 0.21 C ATOM 443 CZ PHE A 26 10.067 1.917 -17.363 1.00 14.04 C ATOM 0 H PHE A 26 5.788 1.850 -16.077 1.00 31.02 H new ATOM 0 HA PHE A 26 6.335 4.334 -15.054 1.00 24.12 H new ATOM 0 HB2 PHE A 26 5.652 3.580 -17.923 1.00 74.35 H new ATOM 0 HB3 PHE A 26 6.489 5.041 -17.439 1.00 74.35 H new ATOM 0 HD1 PHE A 26 7.034 1.970 -18.829 1.00 44.33 H new ATOM 0 HD2 PHE A 26 8.540 4.396 -15.667 1.00 71.23 H new ATOM 0 HE1 PHE A 26 9.179 0.779 -18.939 1.00 63.33 H new ATOM 0 HE2 PHE A 26 10.687 3.206 -15.775 1.00 0.21 H new ATOM 0 HZ PHE A 26 11.010 1.392 -17.410 1.00 14.04 H new ATOM 453 N ASP A 27 3.262 4.116 -16.126 1.00 32.53 N ATOM 454 CA ASP A 27 1.972 4.796 -16.164 1.00 65.03 C ATOM 455 C ASP A 27 1.757 5.624 -14.901 1.00 72.50 C ATOM 456 O ASP A 27 1.424 6.807 -14.972 1.00 74.10 O ATOM 457 CB ASP A 27 0.840 3.780 -16.323 1.00 2.11 C ATOM 458 CG ASP A 27 -0.445 4.418 -16.812 1.00 34.32 C ATOM 459 OD1 ASP A 27 -0.393 5.175 -17.804 1.00 22.31 O ATOM 460 OD2 ASP A 27 -1.504 4.159 -16.203 1.00 14.11 O ATOM 0 H ASP A 27 3.223 3.125 -16.364 1.00 32.53 H new ATOM 0 HA ASP A 27 1.968 5.468 -17.022 1.00 65.03 H new ATOM 0 HB2 ASP A 27 1.147 3.005 -17.025 1.00 2.11 H new ATOM 0 HB3 ASP A 27 0.658 3.290 -15.366 1.00 2.11 H new ATOM 465 N ILE A 28 1.948 4.993 -13.747 1.00 51.21 N ATOM 466 CA ILE A 28 1.774 5.672 -12.469 1.00 23.53 C ATOM 467 C ILE A 28 3.120 6.060 -11.865 1.00 73.51 C ATOM 468 O ILE A 28 3.221 7.036 -11.124 1.00 10.31 O ATOM 469 CB ILE A 28 1.008 4.791 -11.464 1.00 2.12 C ATOM 470 CG1 ILE A 28 1.917 3.684 -10.926 1.00 72.55 C ATOM 471 CG2 ILE A 28 -0.231 4.197 -12.117 1.00 42.00 C ATOM 472 CD1 ILE A 28 1.204 2.704 -10.021 1.00 24.25 C ATOM 0 H ILE A 28 2.223 4.014 -13.671 1.00 51.21 H new ATOM 0 HA ILE A 28 1.194 6.573 -12.666 1.00 23.53 H new ATOM 0 HB ILE A 28 0.690 5.413 -10.627 1.00 2.12 H new ATOM 0 HG12 ILE A 28 2.351 3.141 -11.766 1.00 72.55 H new ATOM 0 HG13 ILE A 28 2.743 4.137 -10.378 1.00 72.55 H new ATOM 0 HG21 ILE A 28 -0.761 3.577 -11.394 1.00 42.00 H new ATOM 0 HG22 ILE A 28 -0.885 5.001 -12.455 1.00 42.00 H new ATOM 0 HG23 ILE A 28 0.065 3.587 -12.970 1.00 42.00 H new ATOM 0 HD11 ILE A 28 1.909 1.947 -9.677 1.00 24.25 H new ATOM 0 HD12 ILE A 28 0.793 3.235 -9.162 1.00 24.25 H new ATOM 0 HD13 ILE A 28 0.395 2.223 -10.571 1.00 24.25 H new ATOM 484 N GLY A 29 4.153 5.288 -12.189 1.00 73.44 N ATOM 485 CA GLY A 29 5.479 5.568 -11.672 1.00 23.50 C ATOM 486 C GLY A 29 5.864 4.645 -10.533 1.00 31.43 C ATOM 487 O GLY A 29 6.681 5.002 -9.685 1.00 43.34 O ATOM 0 H GLY A 29 4.095 4.474 -12.800 1.00 73.44 H new ATOM 0 HA2 GLY A 29 6.208 5.470 -12.477 1.00 23.50 H new ATOM 0 HA3 GLY A 29 5.521 6.601 -11.328 1.00 23.50 H new ATOM 491 N GLU A 30 5.272 3.455 -10.511 1.00 71.54 N ATOM 492 CA GLU A 30 5.556 2.479 -9.465 1.00 42.33 C ATOM 493 C GLU A 30 7.050 2.175 -9.396 1.00 51.05 C ATOM 494 O GLU A 30 7.718 2.511 -8.418 1.00 71.01 O ATOM 495 CB GLU A 30 4.773 1.189 -9.714 1.00 34.33 C ATOM 496 CG GLU A 30 3.890 0.778 -8.547 1.00 52.51 C ATOM 497 CD GLU A 30 4.690 0.339 -7.336 1.00 51.32 C ATOM 498 OE1 GLU A 30 4.190 0.506 -6.204 1.00 24.23 O ATOM 499 OE2 GLU A 30 5.815 -0.170 -7.521 1.00 31.24 O ATOM 0 H GLU A 30 4.593 3.143 -11.205 1.00 71.54 H new ATOM 0 HA GLU A 30 5.245 2.906 -8.511 1.00 42.33 H new ATOM 0 HB2 GLU A 30 4.152 1.316 -10.601 1.00 34.33 H new ATOM 0 HB3 GLU A 30 5.475 0.383 -9.929 1.00 34.33 H new ATOM 0 HG2 GLU A 30 3.248 1.614 -8.270 1.00 52.51 H new ATOM 0 HG3 GLU A 30 3.236 -0.036 -8.860 1.00 52.51 H new ATOM 506 N ILE A 31 7.566 1.537 -10.441 1.00 64.02 N ATOM 507 CA ILE A 31 8.980 1.188 -10.500 1.00 24.21 C ATOM 508 C ILE A 31 9.706 2.009 -11.561 1.00 32.24 C ATOM 509 O ILE A 31 9.156 2.294 -12.625 1.00 40.20 O ATOM 510 CB ILE A 31 9.179 -0.309 -10.801 1.00 75.43 C ATOM 511 CG1 ILE A 31 8.388 -1.161 -9.806 1.00 24.32 C ATOM 512 CG2 ILE A 31 10.657 -0.668 -10.757 1.00 55.51 C ATOM 513 CD1 ILE A 31 8.862 -1.015 -8.377 1.00 33.54 C ATOM 0 H ILE A 31 7.026 1.251 -11.258 1.00 64.02 H new ATOM 0 HA ILE A 31 9.401 1.412 -9.520 1.00 24.21 H new ATOM 0 HB ILE A 31 8.806 -0.515 -11.804 1.00 75.43 H new ATOM 0 HG12 ILE A 31 7.335 -0.886 -9.861 1.00 24.32 H new ATOM 0 HG13 ILE A 31 8.460 -2.208 -10.099 1.00 24.32 H new ATOM 0 HG21 ILE A 31 10.780 -1.729 -10.972 1.00 55.51 H new ATOM 0 HG22 ILE A 31 11.196 -0.082 -11.502 1.00 55.51 H new ATOM 0 HG23 ILE A 31 11.055 -0.450 -9.766 1.00 55.51 H new ATOM 0 HD11 ILE A 31 8.257 -1.647 -7.727 1.00 33.54 H new ATOM 0 HD12 ILE A 31 9.907 -1.318 -8.307 1.00 33.54 H new ATOM 0 HD13 ILE A 31 8.764 0.025 -8.066 1.00 33.54 H new ATOM 525 N THR A 32 10.946 2.385 -11.264 1.00 51.32 N ATOM 526 CA THR A 32 11.748 3.173 -12.192 1.00 31.21 C ATOM 527 C THR A 32 12.572 2.274 -13.107 1.00 32.24 C ATOM 528 O THR A 32 12.820 1.110 -12.791 1.00 71.23 O ATOM 529 CB THR A 32 12.695 4.130 -11.443 1.00 54.15 C ATOM 530 OG1 THR A 32 13.668 3.381 -10.707 1.00 74.43 O ATOM 531 CG2 THR A 32 11.916 5.029 -10.495 1.00 50.31 C ATOM 0 H THR A 32 11.417 2.157 -10.388 1.00 51.32 H new ATOM 0 HA THR A 32 11.052 3.758 -12.793 1.00 31.21 H new ATOM 0 HB THR A 32 13.200 4.755 -12.179 1.00 54.15 H new ATOM 0 HG1 THR A 32 14.267 3.997 -10.235 1.00 74.43 H new ATOM 0 HG21 THR A 32 12.605 5.696 -9.977 1.00 50.31 H new ATOM 0 HG22 THR A 32 11.197 5.620 -11.062 1.00 50.31 H new ATOM 0 HG23 THR A 32 11.387 4.416 -9.765 1.00 50.31 H new ATOM 539 N LYS A 33 12.995 2.821 -14.241 1.00 72.43 N ATOM 540 CA LYS A 33 13.793 2.069 -15.202 1.00 43.13 C ATOM 541 C LYS A 33 14.998 1.426 -14.523 1.00 62.35 C ATOM 542 O LYS A 33 15.471 0.372 -14.948 1.00 33.35 O ATOM 543 CB LYS A 33 14.262 2.986 -16.335 1.00 33.42 C ATOM 544 CG LYS A 33 13.129 3.718 -17.033 1.00 33.31 C ATOM 545 CD LYS A 33 13.635 4.928 -17.799 1.00 3.20 C ATOM 546 CE LYS A 33 14.219 5.976 -16.863 1.00 64.53 C ATOM 547 NZ LYS A 33 13.987 7.358 -17.365 1.00 10.45 N ATOM 0 H LYS A 33 12.798 3.783 -14.517 1.00 72.43 H new ATOM 0 HA LYS A 33 13.167 1.279 -15.617 1.00 43.13 H new ATOM 0 HB2 LYS A 33 14.963 3.718 -15.933 1.00 33.42 H new ATOM 0 HB3 LYS A 33 14.807 2.393 -17.069 1.00 33.42 H new ATOM 0 HG2 LYS A 33 12.623 3.038 -17.718 1.00 33.31 H new ATOM 0 HG3 LYS A 33 12.391 4.035 -16.296 1.00 33.31 H new ATOM 0 HD2 LYS A 33 14.394 4.615 -18.516 1.00 3.20 H new ATOM 0 HD3 LYS A 33 12.817 5.365 -18.372 1.00 3.20 H new ATOM 0 HE2 LYS A 33 13.773 5.869 -15.874 1.00 64.53 H new ATOM 0 HE3 LYS A 33 15.290 5.806 -16.750 1.00 64.53 H new ATOM 0 HZ1 LYS A 33 14.400 8.043 -16.700 1.00 10.45 H new ATOM 0 HZ2 LYS A 33 14.434 7.468 -18.297 1.00 10.45 H new ATOM 0 HZ3 LYS A 33 12.965 7.530 -17.449 1.00 10.45 H new ATOM 561 N GLU A 34 15.489 2.067 -13.467 1.00 70.32 N ATOM 562 CA GLU A 34 16.639 1.555 -12.730 1.00 55.03 C ATOM 563 C GLU A 34 16.461 0.075 -12.405 1.00 64.44 C ATOM 564 O GLU A 34 17.425 -0.692 -12.405 1.00 63.44 O ATOM 565 CB GLU A 34 16.840 2.351 -11.439 1.00 42.23 C ATOM 566 CG GLU A 34 17.656 1.614 -10.390 1.00 75.35 C ATOM 567 CD GLU A 34 18.521 2.544 -9.564 1.00 3.52 C ATOM 568 OE1 GLU A 34 19.522 3.059 -10.105 1.00 3.41 O ATOM 569 OE2 GLU A 34 18.199 2.758 -8.377 1.00 34.24 O ATOM 0 H GLU A 34 15.109 2.941 -13.103 1.00 70.32 H new ATOM 0 HA GLU A 34 17.522 1.668 -13.359 1.00 55.03 H new ATOM 0 HB2 GLU A 34 17.335 3.293 -11.676 1.00 42.23 H new ATOM 0 HB3 GLU A 34 15.865 2.600 -11.020 1.00 42.23 H new ATOM 0 HG2 GLU A 34 16.983 1.068 -9.729 1.00 75.35 H new ATOM 0 HG3 GLU A 34 18.289 0.875 -10.881 1.00 75.35 H new ATOM 576 N LEU A 35 15.224 -0.320 -12.128 1.00 73.11 N ATOM 577 CA LEU A 35 14.919 -1.709 -11.801 1.00 14.44 C ATOM 578 C LEU A 35 14.788 -2.551 -13.066 1.00 3.52 C ATOM 579 O LEU A 35 15.378 -3.626 -13.172 1.00 4.04 O ATOM 580 CB LEU A 35 13.627 -1.789 -10.986 1.00 13.15 C ATOM 581 CG LEU A 35 13.742 -2.439 -9.607 1.00 24.44 C ATOM 582 CD1 LEU A 35 14.499 -1.531 -8.650 1.00 32.14 C ATOM 583 CD2 LEU A 35 12.363 -2.768 -9.055 1.00 20.44 C ATOM 0 H LEU A 35 14.415 0.302 -12.123 1.00 73.11 H new ATOM 0 HA LEU A 35 15.742 -2.106 -11.207 1.00 14.44 H new ATOM 0 HB2 LEU A 35 13.239 -0.779 -10.858 1.00 13.15 H new ATOM 0 HB3 LEU A 35 12.889 -2.343 -11.566 1.00 13.15 H new ATOM 0 HG LEU A 35 14.301 -3.369 -9.711 1.00 24.44 H new ATOM 0 HD11 LEU A 35 14.571 -2.010 -7.674 1.00 32.14 H new ATOM 0 HD12 LEU A 35 15.501 -1.347 -9.039 1.00 32.14 H new ATOM 0 HD13 LEU A 35 13.969 -0.584 -8.551 1.00 32.14 H new ATOM 0 HD21 LEU A 35 12.465 -3.230 -8.073 1.00 20.44 H new ATOM 0 HD22 LEU A 35 11.779 -1.852 -8.966 1.00 20.44 H new ATOM 0 HD23 LEU A 35 11.856 -3.458 -9.730 1.00 20.44 H new ATOM 595 N TYR A 36 14.014 -2.053 -14.024 1.00 31.33 N ATOM 596 CA TYR A 36 13.806 -2.760 -15.282 1.00 50.21 C ATOM 597 C TYR A 36 15.139 -3.143 -15.918 1.00 54.04 C ATOM 598 O TYR A 36 15.263 -4.201 -16.536 1.00 33.24 O ATOM 599 CB TYR A 36 12.996 -1.894 -16.249 1.00 65.33 C ATOM 600 CG TYR A 36 13.189 -2.268 -17.702 1.00 13.41 C ATOM 601 CD1 TYR A 36 12.398 -3.242 -18.300 1.00 1.55 C ATOM 602 CD2 TYR A 36 14.161 -1.647 -18.476 1.00 63.43 C ATOM 603 CE1 TYR A 36 12.570 -3.586 -19.626 1.00 64.51 C ATOM 604 CE2 TYR A 36 14.340 -1.985 -19.804 1.00 13.11 C ATOM 605 CZ TYR A 36 13.542 -2.955 -20.374 1.00 61.02 C ATOM 606 OH TYR A 36 13.718 -3.295 -21.696 1.00 33.00 O ATOM 0 H TYR A 36 13.521 -1.163 -13.953 1.00 31.33 H new ATOM 0 HA TYR A 36 13.250 -3.673 -15.070 1.00 50.21 H new ATOM 0 HB2 TYR A 36 11.938 -1.976 -15.999 1.00 65.33 H new ATOM 0 HB3 TYR A 36 13.276 -0.850 -16.111 1.00 65.33 H new ATOM 0 HD1 TYR A 36 11.636 -3.738 -17.717 1.00 1.55 H new ATOM 0 HD2 TYR A 36 14.787 -0.887 -18.032 1.00 63.43 H new ATOM 0 HE1 TYR A 36 11.947 -4.345 -20.075 1.00 64.51 H new ATOM 0 HE2 TYR A 36 15.100 -1.493 -20.392 1.00 13.11 H new ATOM 0 HH TYR A 36 14.442 -2.757 -22.079 1.00 33.00 H new ATOM 616 N ILE A 37 16.132 -2.275 -15.763 1.00 4.24 N ATOM 617 CA ILE A 37 17.456 -2.522 -16.320 1.00 24.13 C ATOM 618 C ILE A 37 18.289 -3.397 -15.390 1.00 25.44 C ATOM 619 O ILE A 37 18.835 -4.418 -15.806 1.00 63.35 O ATOM 620 CB ILE A 37 18.212 -1.206 -16.581 1.00 0.31 C ATOM 621 CG1 ILE A 37 17.574 -0.449 -17.747 1.00 54.42 C ATOM 622 CG2 ILE A 37 19.680 -1.485 -16.864 1.00 65.22 C ATOM 623 CD1 ILE A 37 17.000 0.895 -17.354 1.00 20.31 C ATOM 0 H ILE A 37 16.045 -1.394 -15.256 1.00 4.24 H new ATOM 0 HA ILE A 37 17.308 -3.040 -17.267 1.00 24.13 H new ATOM 0 HB ILE A 37 18.146 -0.584 -15.689 1.00 0.31 H new ATOM 0 HG12 ILE A 37 18.322 -0.302 -18.526 1.00 54.42 H new ATOM 0 HG13 ILE A 37 16.782 -1.062 -18.177 1.00 54.42 H new ATOM 0 HG21 ILE A 37 20.200 -0.545 -17.046 1.00 65.22 H new ATOM 0 HG22 ILE A 37 20.127 -1.987 -16.006 1.00 65.22 H new ATOM 0 HG23 ILE A 37 19.766 -2.124 -17.743 1.00 65.22 H new ATOM 0 HD11 ILE A 37 16.564 1.375 -18.230 1.00 20.31 H new ATOM 0 HD12 ILE A 37 16.229 0.754 -16.597 1.00 20.31 H new ATOM 0 HD13 ILE A 37 17.793 1.526 -16.951 1.00 20.31 H new ATOM 635 N GLU A 38 18.381 -2.991 -14.127 1.00 52.32 N ATOM 636 CA GLU A 38 19.147 -3.739 -13.138 1.00 32.43 C ATOM 637 C GLU A 38 18.719 -5.204 -13.113 1.00 64.13 C ATOM 638 O GLU A 38 19.531 -6.103 -13.335 1.00 63.44 O ATOM 639 CB GLU A 38 18.969 -3.122 -11.749 1.00 45.21 C ATOM 640 CG GLU A 38 19.879 -1.932 -11.491 1.00 63.42 C ATOM 641 CD GLU A 38 21.281 -2.347 -11.089 1.00 4.10 C ATOM 642 OE1 GLU A 38 21.575 -3.560 -11.128 1.00 71.24 O ATOM 643 OE2 GLU A 38 22.085 -1.459 -10.735 1.00 14.12 O ATOM 0 H GLU A 38 17.934 -2.148 -13.765 1.00 52.32 H new ATOM 0 HA GLU A 38 20.199 -3.690 -13.418 1.00 32.43 H new ATOM 0 HB2 GLU A 38 17.932 -2.808 -11.630 1.00 45.21 H new ATOM 0 HB3 GLU A 38 19.160 -3.885 -10.994 1.00 45.21 H new ATOM 0 HG2 GLU A 38 19.930 -1.316 -12.389 1.00 63.42 H new ATOM 0 HG3 GLU A 38 19.448 -1.313 -10.704 1.00 63.42 H new ATOM 650 N LEU A 39 17.440 -5.436 -12.841 1.00 60.34 N ATOM 651 CA LEU A 39 16.903 -6.792 -12.787 1.00 1.40 C ATOM 652 C LEU A 39 17.119 -7.516 -14.112 1.00 35.22 C ATOM 653 O LEU A 39 17.374 -8.720 -14.138 1.00 33.20 O ATOM 654 CB LEU A 39 15.412 -6.757 -12.448 1.00 31.41 C ATOM 655 CG LEU A 39 15.062 -6.748 -10.959 1.00 61.44 C ATOM 656 CD1 LEU A 39 15.745 -5.585 -10.258 1.00 12.33 C ATOM 657 CD2 LEU A 39 13.554 -6.679 -10.766 1.00 62.44 C ATOM 0 H LEU A 39 16.755 -4.703 -12.654 1.00 60.34 H new ATOM 0 HA LEU A 39 17.434 -7.337 -12.006 1.00 1.40 H new ATOM 0 HB2 LEU A 39 14.976 -5.871 -12.909 1.00 31.41 H new ATOM 0 HB3 LEU A 39 14.935 -7.623 -12.908 1.00 31.41 H new ATOM 0 HG LEU A 39 15.423 -7.676 -10.515 1.00 61.44 H new ATOM 0 HD11 LEU A 39 15.485 -5.594 -9.200 1.00 12.33 H new ATOM 0 HD12 LEU A 39 16.826 -5.679 -10.367 1.00 12.33 H new ATOM 0 HD13 LEU A 39 15.415 -4.647 -10.704 1.00 12.33 H new ATOM 0 HD21 LEU A 39 13.323 -6.674 -9.701 1.00 62.44 H new ATOM 0 HD22 LEU A 39 13.170 -5.768 -11.225 1.00 62.44 H new ATOM 0 HD23 LEU A 39 13.087 -7.546 -11.234 1.00 62.44 H new ATOM 669 N SER A 40 17.016 -6.774 -15.210 1.00 21.22 N ATOM 670 CA SER A 40 17.198 -7.346 -16.539 1.00 21.13 C ATOM 671 C SER A 40 18.595 -7.942 -16.687 1.00 73.10 C ATOM 672 O SER A 40 18.759 -9.161 -16.742 1.00 51.23 O ATOM 673 CB SER A 40 16.970 -6.280 -17.612 1.00 12.23 C ATOM 674 OG SER A 40 17.730 -6.556 -18.775 1.00 71.13 O ATOM 0 H SER A 40 16.808 -5.776 -15.206 1.00 21.22 H new ATOM 0 HA SER A 40 16.466 -8.143 -16.668 1.00 21.13 H new ATOM 0 HB2 SER A 40 15.911 -6.237 -17.867 1.00 12.23 H new ATOM 0 HB3 SER A 40 17.243 -5.300 -17.220 1.00 12.23 H new ATOM 0 HG SER A 40 17.565 -5.861 -19.446 1.00 71.13 H new ATOM 680 N SER A 41 19.598 -7.073 -16.751 1.00 24.01 N ATOM 681 CA SER A 41 20.981 -7.512 -16.897 1.00 3.23 C ATOM 682 C SER A 41 21.177 -8.263 -18.210 1.00 44.11 C ATOM 683 O SER A 41 21.845 -9.297 -18.253 1.00 51.52 O ATOM 684 CB SER A 41 21.382 -8.405 -15.721 1.00 0.43 C ATOM 685 OG SER A 41 22.788 -8.573 -15.664 1.00 11.30 O ATOM 0 H SER A 41 19.479 -6.061 -16.704 1.00 24.01 H new ATOM 0 HA SER A 41 21.618 -6.627 -16.906 1.00 3.23 H new ATOM 0 HB2 SER A 41 21.027 -7.965 -14.789 1.00 0.43 H new ATOM 0 HB3 SER A 41 20.900 -9.378 -15.818 1.00 0.43 H new ATOM 0 HG SER A 41 23.109 -8.931 -16.518 1.00 11.30 H new ATOM 691 N ASP A 42 20.591 -7.736 -19.279 1.00 13.40 N ATOM 692 CA ASP A 42 20.701 -8.354 -20.595 1.00 33.41 C ATOM 693 C ASP A 42 21.204 -7.350 -21.627 1.00 70.22 C ATOM 694 O ASP A 42 22.331 -7.455 -22.113 1.00 3.24 O ATOM 695 CB ASP A 42 19.348 -8.919 -21.031 1.00 52.44 C ATOM 696 CG ASP A 42 19.376 -10.425 -21.201 1.00 2.12 C ATOM 697 OD1 ASP A 42 18.871 -11.133 -20.304 1.00 50.23 O ATOM 698 OD2 ASP A 42 19.903 -10.896 -22.230 1.00 51.12 O ATOM 0 H ASP A 42 20.034 -6.881 -19.260 1.00 13.40 H new ATOM 0 HA ASP A 42 21.422 -9.169 -20.527 1.00 33.41 H new ATOM 0 HB2 ASP A 42 18.592 -8.654 -20.292 1.00 52.44 H new ATOM 0 HB3 ASP A 42 19.050 -8.456 -21.972 1.00 52.44 H new ATOM 703 N LEU A 43 20.361 -6.379 -21.959 1.00 43.54 N ATOM 704 CA LEU A 43 20.720 -5.355 -22.935 1.00 71.34 C ATOM 705 C LEU A 43 20.981 -5.976 -24.304 1.00 53.21 C ATOM 706 O LEU A 43 20.781 -7.174 -24.502 1.00 31.11 O ATOM 707 CB LEU A 43 21.957 -4.587 -22.467 1.00 11.00 C ATOM 708 CG LEU A 43 21.736 -3.120 -22.097 1.00 34.03 C ATOM 709 CD1 LEU A 43 21.248 -2.333 -23.303 1.00 15.22 C ATOM 710 CD2 LEU A 43 20.747 -3.004 -20.946 1.00 14.21 C ATOM 0 H LEU A 43 19.425 -6.279 -21.567 1.00 43.54 H new ATOM 0 HA LEU A 43 19.883 -4.663 -23.023 1.00 71.34 H new ATOM 0 HB2 LEU A 43 22.373 -5.101 -21.600 1.00 11.00 H new ATOM 0 HB3 LEU A 43 22.708 -4.633 -23.255 1.00 11.00 H new ATOM 0 HG LEU A 43 22.688 -2.699 -21.776 1.00 34.03 H new ATOM 0 HD11 LEU A 43 21.096 -1.291 -23.020 1.00 15.22 H new ATOM 0 HD12 LEU A 43 21.991 -2.389 -24.099 1.00 15.22 H new ATOM 0 HD13 LEU A 43 20.307 -2.754 -23.656 1.00 15.22 H new ATOM 0 HD21 LEU A 43 20.602 -1.953 -20.696 1.00 14.21 H new ATOM 0 HD22 LEU A 43 19.793 -3.442 -21.240 1.00 14.21 H new ATOM 0 HD23 LEU A 43 21.137 -3.533 -20.077 1.00 14.21 H new TER 722 LEU A 43