USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 310 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0415 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 4 LYS NZ :NH3+ 150:sc= -0.0261 (180deg=-1.17) USER MOD Single : A 14 SER OG : rot -60:sc= 0.591 USER MOD Single : A 15 ASN : amide:sc= -0.895 K(o=-0.9,f=-2.1) USER MOD Single : A 16 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00132) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 68:sc= 1.32 USER MOD Single : A 36 THR OG1 : rot -11:sc= -0.588 USER MOD Single : A 39 MET CE :methyl -155:sc= 0 (180deg=-0.202) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.272 -7.451 6.813 1.00 54.42 N ATOM 2 CA GLY A 1 14.857 -7.920 5.505 1.00 41.54 C ATOM 3 C GLY A 1 15.823 -7.511 4.409 1.00 72.12 C ATOM 4 O GLY A 1 17.003 -7.280 4.669 1.00 44.32 O ATOM 0 H1 GLY A 1 15.299 -8.252 7.476 1.00 54.42 H new ATOM 0 H2 GLY A 1 16.219 -7.026 6.745 1.00 54.42 H new ATOM 0 H3 GLY A 1 14.596 -6.739 7.157 1.00 54.42 H new ATOM 0 HA2 GLY A 1 14.771 -9.006 5.522 1.00 41.54 H new ATOM 0 HA3 GLY A 1 13.867 -7.525 5.278 1.00 41.54 H new ATOM 8 N SER A 2 15.320 -7.425 3.182 1.00 31.04 N ATOM 9 CA SER A 2 16.148 -7.047 2.042 1.00 73.21 C ATOM 10 C SER A 2 15.922 -5.585 1.668 1.00 30.54 C ATOM 11 O SER A 2 15.895 -5.234 0.489 1.00 44.30 O ATOM 12 CB SER A 2 15.841 -7.946 0.843 1.00 51.23 C ATOM 13 OG SER A 2 14.510 -7.761 0.393 1.00 13.40 O ATOM 0 H SER A 2 14.344 -7.612 2.951 1.00 31.04 H new ATOM 0 HA SER A 2 17.193 -7.174 2.324 1.00 73.21 H new ATOM 0 HB2 SER A 2 16.536 -7.726 0.033 1.00 51.23 H new ATOM 0 HB3 SER A 2 15.993 -8.990 1.119 1.00 51.23 H new ATOM 0 HG SER A 2 14.340 -8.346 -0.375 1.00 13.40 H new ATOM 18 N GLN A 3 15.761 -4.740 2.681 1.00 43.03 N ATOM 19 CA GLN A 3 15.537 -3.316 2.458 1.00 31.20 C ATOM 20 C GLN A 3 16.861 -2.563 2.382 1.00 41.14 C ATOM 21 O GLN A 3 17.167 -1.735 3.241 1.00 54.20 O ATOM 22 CB GLN A 3 14.668 -2.735 3.575 1.00 14.41 C ATOM 23 CG GLN A 3 13.938 -1.462 3.177 1.00 53.04 C ATOM 24 CD GLN A 3 13.243 -0.798 4.349 1.00 11.32 C ATOM 25 OE1 GLN A 3 12.535 -1.449 5.117 1.00 72.41 O ATOM 26 NE2 GLN A 3 13.443 0.508 4.494 1.00 22.24 N ATOM 0 H GLN A 3 15.781 -5.016 3.663 1.00 43.03 H new ATOM 0 HA GLN A 3 15.019 -3.199 1.506 1.00 31.20 H new ATOM 0 HB2 GLN A 3 13.937 -3.483 3.882 1.00 14.41 H new ATOM 0 HB3 GLN A 3 15.295 -2.528 4.442 1.00 14.41 H new ATOM 0 HG2 GLN A 3 14.649 -0.762 2.737 1.00 53.04 H new ATOM 0 HG3 GLN A 3 13.202 -1.695 2.407 1.00 53.04 H new ATOM 0 HE21 GLN A 3 14.038 1.009 3.834 1.00 22.24 H new ATOM 0 HE22 GLN A 3 13.002 1.009 5.265 1.00 22.24 H new ATOM 33 N LYS A 4 17.644 -2.855 1.349 1.00 43.40 N ATOM 34 CA LYS A 4 18.935 -2.205 1.159 1.00 5.42 C ATOM 35 C LYS A 4 18.954 -1.402 -0.138 1.00 3.03 C ATOM 36 O LYS A 4 19.496 -0.296 -0.189 1.00 73.23 O ATOM 37 CB LYS A 4 20.056 -3.245 1.144 1.00 22.42 C ATOM 38 CG LYS A 4 20.147 -4.060 2.423 1.00 41.14 C ATOM 39 CD LYS A 4 21.469 -4.801 2.519 1.00 12.23 C ATOM 40 CE LYS A 4 21.395 -6.164 1.848 1.00 63.43 C ATOM 41 NZ LYS A 4 21.490 -6.058 0.365 1.00 4.54 N ATOM 0 H LYS A 4 17.407 -3.538 0.630 1.00 43.40 H new ATOM 0 HA LYS A 4 19.095 -1.520 1.992 1.00 5.42 H new ATOM 0 HB2 LYS A 4 19.902 -3.921 0.303 1.00 22.42 H new ATOM 0 HB3 LYS A 4 21.007 -2.739 0.977 1.00 22.42 H new ATOM 0 HG2 LYS A 4 20.035 -3.401 3.284 1.00 41.14 H new ATOM 0 HG3 LYS A 4 19.325 -4.775 2.459 1.00 41.14 H new ATOM 0 HD2 LYS A 4 22.255 -4.207 2.052 1.00 12.23 H new ATOM 0 HD3 LYS A 4 21.743 -4.925 3.567 1.00 12.23 H new ATOM 0 HE2 LYS A 4 22.202 -6.796 2.219 1.00 63.43 H new ATOM 0 HE3 LYS A 4 20.458 -6.651 2.118 1.00 63.43 H new ATOM 0 HZ1 LYS A 4 21.934 -6.918 -0.017 1.00 4.54 H new ATOM 0 HZ2 LYS A 4 20.537 -5.952 -0.037 1.00 4.54 H new ATOM 0 HZ3 LYS A 4 22.066 -5.230 0.112 1.00 4.54 H new ATOM 51 N LEU A 5 18.361 -1.964 -1.186 1.00 54.53 N ATOM 52 CA LEU A 5 18.308 -1.300 -2.483 1.00 32.15 C ATOM 53 C LEU A 5 17.301 -0.155 -2.469 1.00 72.04 C ATOM 54 O LEU A 5 17.546 0.909 -3.036 1.00 24.45 O ATOM 55 CB LEU A 5 17.941 -2.304 -3.577 1.00 3.51 C ATOM 56 CG LEU A 5 18.085 -1.810 -5.017 1.00 21.40 C ATOM 57 CD1 LEU A 5 19.520 -1.971 -5.496 1.00 74.45 C ATOM 58 CD2 LEU A 5 17.127 -2.555 -5.935 1.00 12.43 C ATOM 0 H LEU A 5 17.910 -2.879 -1.162 1.00 54.53 H new ATOM 0 HA LEU A 5 19.295 -0.888 -2.693 1.00 32.15 H new ATOM 0 HB2 LEU A 5 18.565 -3.189 -3.454 1.00 3.51 H new ATOM 0 HB3 LEU A 5 16.908 -2.617 -3.423 1.00 3.51 H new ATOM 0 HG LEU A 5 17.832 -0.750 -5.044 1.00 21.40 H new ATOM 0 HD11 LEU A 5 19.603 -1.614 -6.523 1.00 74.45 H new ATOM 0 HD12 LEU A 5 20.185 -1.391 -4.855 1.00 74.45 H new ATOM 0 HD13 LEU A 5 19.802 -3.023 -5.454 1.00 74.45 H new ATOM 0 HD21 LEU A 5 17.243 -2.190 -6.956 1.00 12.43 H new ATOM 0 HD22 LEU A 5 17.348 -3.622 -5.903 1.00 12.43 H new ATOM 0 HD23 LEU A 5 16.102 -2.387 -5.605 1.00 12.43 H new ATOM 69 N VAL A 6 16.166 -0.380 -1.813 1.00 23.42 N ATOM 70 CA VAL A 6 15.122 0.634 -1.722 1.00 74.02 C ATOM 71 C VAL A 6 15.661 1.923 -1.113 1.00 45.42 C ATOM 72 O VAL A 6 15.269 3.021 -1.510 1.00 63.11 O ATOM 73 CB VAL A 6 13.932 0.139 -0.879 1.00 31.31 C ATOM 74 CG1 VAL A 6 12.806 1.161 -0.893 1.00 53.23 C ATOM 75 CG2 VAL A 6 13.445 -1.210 -1.386 1.00 52.52 C ATOM 0 H VAL A 6 15.947 -1.255 -1.337 1.00 23.42 H new ATOM 0 HA VAL A 6 14.781 0.831 -2.738 1.00 74.02 H new ATOM 0 HB VAL A 6 14.265 0.015 0.151 1.00 31.31 H new ATOM 0 HG11 VAL A 6 11.974 0.794 -0.292 1.00 53.23 H new ATOM 0 HG12 VAL A 6 13.165 2.103 -0.479 1.00 53.23 H new ATOM 0 HG13 VAL A 6 12.471 1.319 -1.918 1.00 53.23 H new ATOM 0 HG21 VAL A 6 12.604 -1.545 -0.779 1.00 52.52 H new ATOM 0 HG22 VAL A 6 13.128 -1.116 -2.425 1.00 52.52 H new ATOM 0 HG23 VAL A 6 14.254 -1.938 -1.318 1.00 52.52 H new ATOM 85 N PHE A 7 16.562 1.784 -0.147 1.00 1.32 N ATOM 86 CA PHE A 7 17.155 2.939 0.518 1.00 11.15 C ATOM 87 C PHE A 7 17.868 3.839 -0.488 1.00 73.44 C ATOM 88 O PHE A 7 17.598 5.038 -0.562 1.00 23.45 O ATOM 89 CB PHE A 7 18.139 2.482 1.597 1.00 15.53 C ATOM 90 CG PHE A 7 18.797 3.619 2.327 1.00 75.12 C ATOM 91 CD1 PHE A 7 19.962 4.190 1.844 1.00 24.35 C ATOM 92 CD2 PHE A 7 18.248 4.115 3.500 1.00 14.33 C ATOM 93 CE1 PHE A 7 20.569 5.235 2.513 1.00 71.20 C ATOM 94 CE2 PHE A 7 18.851 5.160 4.174 1.00 5.22 C ATOM 95 CZ PHE A 7 20.013 5.721 3.680 1.00 20.23 C ATOM 0 H PHE A 7 16.898 0.883 0.193 1.00 1.32 H new ATOM 0 HA PHE A 7 16.353 3.510 0.985 1.00 11.15 H new ATOM 0 HB2 PHE A 7 17.612 1.855 2.316 1.00 15.53 H new ATOM 0 HB3 PHE A 7 18.908 1.862 1.137 1.00 15.53 H new ATOM 0 HD1 PHE A 7 20.402 3.814 0.932 1.00 24.35 H new ATOM 0 HD2 PHE A 7 17.340 3.680 3.891 1.00 14.33 H new ATOM 0 HE1 PHE A 7 21.477 5.671 2.124 1.00 71.20 H new ATOM 0 HE2 PHE A 7 18.414 5.538 5.086 1.00 5.22 H new ATOM 0 HZ PHE A 7 20.485 6.538 4.205 1.00 20.23 H new ATOM 104 N PHE A 8 18.777 3.252 -1.258 1.00 32.41 N ATOM 105 CA PHE A 8 19.530 4.000 -2.258 1.00 41.32 C ATOM 106 C PHE A 8 18.601 4.550 -3.337 1.00 2.22 C ATOM 107 O PHE A 8 18.757 5.686 -3.784 1.00 23.01 O ATOM 108 CB PHE A 8 20.598 3.109 -2.895 1.00 51.43 C ATOM 109 CG PHE A 8 21.665 3.879 -3.621 1.00 55.01 C ATOM 110 CD1 PHE A 8 22.657 4.545 -2.918 1.00 73.23 C ATOM 111 CD2 PHE A 8 21.678 3.934 -5.004 1.00 44.23 C ATOM 112 CE1 PHE A 8 23.638 5.254 -3.583 1.00 13.44 C ATOM 113 CE2 PHE A 8 22.657 4.642 -5.675 1.00 31.53 C ATOM 114 CZ PHE A 8 23.640 5.301 -4.964 1.00 54.32 C ATOM 0 H PHE A 8 19.010 2.260 -1.209 1.00 32.41 H new ATOM 0 HA PHE A 8 20.017 4.838 -1.759 1.00 41.32 H new ATOM 0 HB2 PHE A 8 21.064 2.502 -2.119 1.00 51.43 H new ATOM 0 HB3 PHE A 8 20.118 2.422 -3.592 1.00 51.43 H new ATOM 0 HD1 PHE A 8 22.663 4.509 -1.839 1.00 73.23 H new ATOM 0 HD2 PHE A 8 20.914 3.417 -5.566 1.00 44.23 H new ATOM 0 HE1 PHE A 8 24.403 5.772 -3.024 1.00 13.44 H new ATOM 0 HE2 PHE A 8 22.653 4.680 -6.754 1.00 31.53 H new ATOM 0 HZ PHE A 8 24.409 5.852 -5.486 1.00 54.32 H new ATOM 123 N ALA A 9 17.637 3.736 -3.752 1.00 75.22 N ATOM 124 CA ALA A 9 16.682 4.141 -4.776 1.00 2.34 C ATOM 125 C ALA A 9 15.850 5.331 -4.312 1.00 4.22 C ATOM 126 O ALA A 9 15.469 6.183 -5.114 1.00 12.33 O ATOM 127 CB ALA A 9 15.779 2.974 -5.147 1.00 74.33 C ATOM 0 H ALA A 9 17.496 2.791 -3.395 1.00 75.22 H new ATOM 0 HA ALA A 9 17.242 4.447 -5.659 1.00 2.34 H new ATOM 0 HB1 ALA A 9 15.071 3.291 -5.913 1.00 74.33 H new ATOM 0 HB2 ALA A 9 16.385 2.153 -5.530 1.00 74.33 H new ATOM 0 HB3 ALA A 9 15.234 2.641 -4.264 1.00 74.33 H new ATOM 133 N GLU A 10 15.571 5.382 -3.013 1.00 20.03 N ATOM 134 CA GLU A 10 14.782 6.468 -2.444 1.00 24.23 C ATOM 135 C GLU A 10 15.653 7.693 -2.181 1.00 41.04 C ATOM 136 O GLU A 10 15.253 8.824 -2.457 1.00 22.23 O ATOM 137 CB GLU A 10 14.113 6.015 -1.145 1.00 22.20 C ATOM 138 CG GLU A 10 13.992 7.117 -0.106 1.00 31.05 C ATOM 139 CD GLU A 10 13.205 8.311 -0.610 1.00 12.11 C ATOM 140 OE1 GLU A 10 12.104 8.105 -1.161 1.00 72.54 O ATOM 141 OE2 GLU A 10 13.691 9.451 -0.454 1.00 63.12 O ATOM 0 H GLU A 10 15.879 4.684 -2.336 1.00 20.03 H new ATOM 0 HA GLU A 10 14.011 6.740 -3.165 1.00 24.23 H new ATOM 0 HB2 GLU A 10 13.119 5.631 -1.373 1.00 22.20 H new ATOM 0 HB3 GLU A 10 14.684 5.189 -0.721 1.00 22.20 H new ATOM 0 HG2 GLU A 10 13.509 6.719 0.786 1.00 31.05 H new ATOM 0 HG3 GLU A 10 14.989 7.443 0.190 1.00 31.05 H new ATOM 146 N ASP A 11 16.845 7.459 -1.642 1.00 2.12 N ATOM 147 CA ASP A 11 17.774 8.543 -1.341 1.00 72.32 C ATOM 148 C ASP A 11 18.234 9.235 -2.620 1.00 1.42 C ATOM 149 O ASP A 11 18.418 10.452 -2.648 1.00 14.22 O ATOM 150 CB ASP A 11 18.982 8.007 -0.573 1.00 14.31 C ATOM 151 CG ASP A 11 19.839 9.117 0.005 1.00 31.25 C ATOM 152 OD1 ASP A 11 19.304 9.939 0.779 1.00 24.44 O ATOM 153 OD2 ASP A 11 21.045 9.163 -0.316 1.00 25.22 O ATOM 0 H ASP A 11 17.191 6.529 -1.405 1.00 2.12 H new ATOM 0 HA ASP A 11 17.254 9.274 -0.722 1.00 72.32 H new ATOM 0 HB2 ASP A 11 18.638 7.360 0.234 1.00 14.31 H new ATOM 0 HB3 ASP A 11 19.588 7.392 -1.238 1.00 14.31 H new ATOM 157 N VAL A 12 18.419 8.452 -3.677 1.00 22.32 N ATOM 158 CA VAL A 12 18.858 8.990 -4.960 1.00 31.25 C ATOM 159 C VAL A 12 17.782 8.817 -6.026 1.00 73.34 C ATOM 160 O VAL A 12 18.079 8.513 -7.180 1.00 41.13 O ATOM 161 CB VAL A 12 20.154 8.309 -5.439 1.00 63.44 C ATOM 162 CG1 VAL A 12 20.809 9.127 -6.542 1.00 34.33 C ATOM 163 CG2 VAL A 12 21.111 8.105 -4.275 1.00 31.10 C ATOM 0 H VAL A 12 18.272 7.443 -3.671 1.00 22.32 H new ATOM 0 HA VAL A 12 19.048 10.053 -4.810 1.00 31.25 H new ATOM 0 HB VAL A 12 19.901 7.330 -5.846 1.00 63.44 H new ATOM 0 HG11 VAL A 12 21.723 8.631 -6.869 1.00 34.33 H new ATOM 0 HG12 VAL A 12 20.124 9.216 -7.385 1.00 34.33 H new ATOM 0 HG13 VAL A 12 21.050 10.120 -6.164 1.00 34.33 H new ATOM 0 HG21 VAL A 12 22.021 7.623 -4.632 1.00 31.10 H new ATOM 0 HG22 VAL A 12 21.361 9.071 -3.836 1.00 31.10 H new ATOM 0 HG23 VAL A 12 20.638 7.475 -3.521 1.00 31.10 H new ATOM 173 N GLY A 13 16.528 9.014 -5.630 1.00 73.22 N ATOM 174 CA GLY A 13 15.425 8.876 -6.564 1.00 73.14 C ATOM 175 C GLY A 13 14.736 10.196 -6.846 1.00 64.12 C ATOM 176 O GLY A 13 14.704 11.083 -5.993 1.00 32.54 O ATOM 0 H GLY A 13 16.256 9.267 -4.680 1.00 73.22 H new ATOM 0 HA2 GLY A 13 15.795 8.456 -7.499 1.00 73.14 H new ATOM 0 HA3 GLY A 13 14.699 8.169 -6.162 1.00 73.14 H new ATOM 180 N SER A 14 14.185 10.329 -8.048 1.00 25.52 N ATOM 181 CA SER A 14 13.498 11.552 -8.444 1.00 1.41 C ATOM 182 C SER A 14 12.108 11.243 -8.992 1.00 2.52 C ATOM 183 O SER A 14 11.825 11.482 -10.165 1.00 31.24 O ATOM 184 CB SER A 14 14.317 12.306 -9.494 1.00 20.34 C ATOM 185 OG SER A 14 13.605 13.427 -9.988 1.00 22.35 O ATOM 0 H SER A 14 14.201 9.604 -8.765 1.00 25.52 H new ATOM 0 HA SER A 14 13.389 12.180 -7.559 1.00 1.41 H new ATOM 0 HB2 SER A 14 15.260 12.634 -9.057 1.00 20.34 H new ATOM 0 HB3 SER A 14 14.563 11.636 -10.318 1.00 20.34 H new ATOM 0 HG SER A 14 12.768 13.127 -10.400 1.00 22.35 H new ATOM 190 N ASN A 15 11.245 10.709 -8.134 1.00 2.42 N ATOM 191 CA ASN A 15 9.885 10.366 -8.532 1.00 52.05 C ATOM 192 C ASN A 15 9.073 9.887 -7.332 1.00 24.50 C ATOM 193 O ASN A 15 9.164 8.727 -6.929 1.00 21.41 O ATOM 194 CB ASN A 15 9.905 9.284 -9.613 1.00 1.25 C ATOM 195 CG ASN A 15 8.511 8.874 -10.047 1.00 33.00 C ATOM 196 OD1 ASN A 15 7.527 9.537 -9.720 1.00 45.40 O ATOM 197 ND2 ASN A 15 8.421 7.773 -10.785 1.00 2.32 N ATOM 0 H ASN A 15 11.463 10.505 -7.159 1.00 2.42 H new ATOM 0 HA ASN A 15 9.413 11.262 -8.934 1.00 52.05 H new ATOM 0 HB2 ASN A 15 10.459 9.649 -10.478 1.00 1.25 H new ATOM 0 HB3 ASN A 15 10.438 8.410 -9.238 1.00 1.25 H new ATOM 0 HD21 ASN A 15 7.509 7.446 -11.104 1.00 2.32 H new ATOM 0 HD22 ASN A 15 9.264 7.255 -11.032 1.00 2.32 H new ATOM 203 N LYS A 16 8.276 10.788 -6.766 1.00 20.33 N ATOM 204 CA LYS A 16 7.446 10.458 -5.615 1.00 72.35 C ATOM 205 C LYS A 16 6.461 9.343 -5.954 1.00 45.32 C ATOM 206 O LYS A 16 6.268 8.413 -5.174 1.00 75.42 O ATOM 207 CB LYS A 16 6.684 11.697 -5.138 1.00 41.41 C ATOM 208 CG LYS A 16 6.411 11.705 -3.643 1.00 42.21 C ATOM 209 CD LYS A 16 5.969 13.078 -3.165 1.00 52.53 C ATOM 210 CE LYS A 16 7.159 13.997 -2.931 1.00 74.14 C ATOM 211 NZ LYS A 16 7.837 13.706 -1.637 1.00 21.22 N ATOM 0 H LYS A 16 8.188 11.752 -7.087 1.00 20.33 H new ATOM 0 HA LYS A 16 8.100 10.110 -4.816 1.00 72.35 H new ATOM 0 HB2 LYS A 16 7.255 12.588 -5.399 1.00 41.41 H new ATOM 0 HB3 LYS A 16 5.736 11.758 -5.672 1.00 41.41 H new ATOM 0 HG2 LYS A 16 5.640 10.971 -3.409 1.00 42.21 H new ATOM 0 HG3 LYS A 16 7.311 11.404 -3.106 1.00 42.21 H new ATOM 0 HD2 LYS A 16 5.303 13.524 -3.903 1.00 52.53 H new ATOM 0 HD3 LYS A 16 5.399 12.977 -2.241 1.00 52.53 H new ATOM 0 HE2 LYS A 16 7.872 13.884 -3.748 1.00 74.14 H new ATOM 0 HE3 LYS A 16 6.825 15.034 -2.941 1.00 74.14 H new ATOM 0 HZ1 LYS A 16 8.632 14.364 -1.506 1.00 21.22 H new ATOM 0 HZ2 LYS A 16 7.160 13.822 -0.856 1.00 21.22 H new ATOM 0 HZ3 LYS A 16 8.194 12.729 -1.644 1.00 21.22 H new ATOM 221 N GLY A 17 5.840 9.445 -7.127 1.00 14.03 N ATOM 222 CA GLY A 17 4.885 8.439 -7.549 1.00 23.55 C ATOM 223 C GLY A 17 5.447 7.033 -7.465 1.00 4.03 C ATOM 224 O GLY A 17 4.728 6.088 -7.140 1.00 2.34 O ATOM 0 H GLY A 17 5.982 10.206 -7.791 1.00 14.03 H new ATOM 0 HA2 GLY A 17 3.992 8.507 -6.928 1.00 23.55 H new ATOM 0 HA3 GLY A 17 4.577 8.643 -8.574 1.00 23.55 H new ATOM 228 N ALA A 18 6.735 6.894 -7.761 1.00 52.32 N ATOM 229 CA ALA A 18 7.394 5.595 -7.717 1.00 73.44 C ATOM 230 C ALA A 18 7.178 4.916 -6.368 1.00 24.14 C ATOM 231 O ALA A 18 6.803 3.744 -6.305 1.00 43.41 O ATOM 232 CB ALA A 18 8.880 5.746 -8.003 1.00 11.34 C ATOM 0 H ALA A 18 7.343 7.666 -8.034 1.00 52.32 H new ATOM 0 HA ALA A 18 6.951 4.964 -8.487 1.00 73.44 H new ATOM 0 HB1 ALA A 18 9.359 4.767 -7.967 1.00 11.34 H new ATOM 0 HB2 ALA A 18 9.018 6.181 -8.993 1.00 11.34 H new ATOM 0 HB3 ALA A 18 9.330 6.398 -7.255 1.00 11.34 H new ATOM 238 N ILE A 19 7.419 5.658 -5.293 1.00 55.34 N ATOM 239 CA ILE A 19 7.251 5.127 -3.946 1.00 51.02 C ATOM 240 C ILE A 19 5.868 4.510 -3.767 1.00 71.43 C ATOM 241 O ILE A 19 5.741 3.348 -3.375 1.00 3.53 O ATOM 242 CB ILE A 19 7.453 6.221 -2.880 1.00 14.24 C ATOM 243 CG1 ILE A 19 8.835 6.860 -3.032 1.00 12.40 C ATOM 244 CG2 ILE A 19 7.284 5.638 -1.485 1.00 31.24 C ATOM 245 CD1 ILE A 19 9.975 5.871 -2.929 1.00 50.03 C ATOM 0 H ILE A 19 7.731 6.628 -5.328 1.00 55.34 H new ATOM 0 HA ILE A 19 8.011 4.357 -3.814 1.00 51.02 H new ATOM 0 HB ILE A 19 6.697 6.993 -3.024 1.00 14.24 H new ATOM 0 HG12 ILE A 19 8.889 7.364 -3.997 1.00 12.40 H new ATOM 0 HG13 ILE A 19 8.959 7.625 -2.265 1.00 12.40 H new ATOM 0 HG21 ILE A 19 7.430 6.423 -0.743 1.00 31.24 H new ATOM 0 HG22 ILE A 19 6.281 5.223 -1.383 1.00 31.24 H new ATOM 0 HG23 ILE A 19 8.020 4.849 -1.329 1.00 31.24 H new ATOM 0 HD11 ILE A 19 10.923 6.395 -3.046 1.00 50.03 H new ATOM 0 HD12 ILE A 19 9.948 5.384 -1.954 1.00 50.03 H new ATOM 0 HD13 ILE A 19 9.877 5.120 -3.712 1.00 50.03 H new ATOM 256 N ILE A 20 4.834 5.292 -4.058 1.00 5.21 N ATOM 257 CA ILE A 20 3.461 4.821 -3.933 1.00 54.13 C ATOM 258 C ILE A 20 3.245 3.535 -4.724 1.00 15.31 C ATOM 259 O ILE A 20 2.763 2.538 -4.189 1.00 52.14 O ATOM 260 CB ILE A 20 2.455 5.882 -4.416 1.00 40.10 C ATOM 261 CG1 ILE A 20 2.619 7.175 -3.614 1.00 54.24 C ATOM 262 CG2 ILE A 20 1.032 5.357 -4.298 1.00 71.41 C ATOM 263 CD1 ILE A 20 3.419 8.237 -4.335 1.00 32.45 C ATOM 0 H ILE A 20 4.922 6.255 -4.382 1.00 5.21 H new ATOM 0 HA ILE A 20 3.291 4.626 -2.874 1.00 54.13 H new ATOM 0 HB ILE A 20 2.655 6.099 -5.465 1.00 40.10 H new ATOM 0 HG12 ILE A 20 1.632 7.573 -3.377 1.00 54.24 H new ATOM 0 HG13 ILE A 20 3.106 6.946 -2.666 1.00 54.24 H new ATOM 0 HG21 ILE A 20 0.333 6.119 -4.643 1.00 71.41 H new ATOM 0 HG22 ILE A 20 0.923 4.461 -4.909 1.00 71.41 H new ATOM 0 HG23 ILE A 20 0.819 5.114 -3.257 1.00 71.41 H new ATOM 0 HD11 ILE A 20 3.494 9.125 -3.707 1.00 32.45 H new ATOM 0 HD12 ILE A 20 4.418 7.858 -4.548 1.00 32.45 H new ATOM 0 HD13 ILE A 20 2.922 8.495 -5.270 1.00 32.45 H new ATOM 274 N GLY A 21 3.610 3.566 -6.002 1.00 23.33 N ATOM 275 CA GLY A 21 3.451 2.397 -6.846 1.00 25.34 C ATOM 276 C GLY A 21 4.221 1.198 -6.328 1.00 34.44 C ATOM 277 O GLY A 21 3.763 0.060 -6.441 1.00 62.03 O ATOM 0 H GLY A 21 4.013 4.379 -6.467 1.00 23.33 H new ATOM 0 HA2 GLY A 21 2.393 2.143 -6.914 1.00 25.34 H new ATOM 0 HA3 GLY A 21 3.788 2.633 -7.855 1.00 25.34 H new ATOM 281 N LEU A 22 5.395 1.451 -5.761 1.00 60.23 N ATOM 282 CA LEU A 22 6.232 0.383 -5.224 1.00 2.41 C ATOM 283 C LEU A 22 5.533 -0.328 -4.070 1.00 70.10 C ATOM 284 O LEU A 22 5.384 -1.550 -4.082 1.00 55.03 O ATOM 285 CB LEU A 22 7.573 0.948 -4.752 1.00 63.22 C ATOM 286 CG LEU A 22 8.788 0.039 -4.942 1.00 44.01 C ATOM 287 CD1 LEU A 22 10.077 0.832 -4.790 1.00 61.31 C ATOM 288 CD2 LEU A 22 8.750 -1.115 -3.951 1.00 31.30 C ATOM 0 H LEU A 22 5.789 2.386 -5.661 1.00 60.23 H new ATOM 0 HA LEU A 22 6.409 -0.341 -6.019 1.00 2.41 H new ATOM 0 HB2 LEU A 22 7.757 1.883 -5.281 1.00 63.22 H new ATOM 0 HB3 LEU A 22 7.489 1.192 -3.693 1.00 63.22 H new ATOM 0 HG LEU A 22 8.756 -0.373 -5.951 1.00 44.01 H new ATOM 0 HD11 LEU A 22 10.931 0.169 -4.928 1.00 61.31 H new ATOM 0 HD12 LEU A 22 10.108 1.624 -5.539 1.00 61.31 H new ATOM 0 HD13 LEU A 22 10.118 1.273 -3.794 1.00 61.31 H new ATOM 0 HD21 LEU A 22 9.622 -1.752 -4.100 1.00 31.30 H new ATOM 0 HD22 LEU A 22 8.758 -0.722 -2.934 1.00 31.30 H new ATOM 0 HD23 LEU A 22 7.843 -1.699 -4.107 1.00 31.30 H new ATOM 299 N MET A 23 5.105 0.444 -3.077 1.00 60.11 N ATOM 300 CA MET A 23 4.419 -0.113 -1.917 1.00 11.22 C ATOM 301 C MET A 23 3.063 -0.690 -2.314 1.00 14.41 C ATOM 302 O MET A 23 2.765 -1.850 -2.029 1.00 32.23 O ATOM 303 CB MET A 23 4.235 0.960 -0.843 1.00 31.23 C ATOM 304 CG MET A 23 5.526 1.343 -0.139 1.00 15.12 C ATOM 305 SD MET A 23 6.045 0.116 1.077 1.00 52.22 S ATOM 306 CE MET A 23 5.247 0.745 2.553 1.00 22.22 C ATOM 0 H MET A 23 5.221 1.457 -3.052 1.00 60.11 H new ATOM 0 HA MET A 23 5.033 -0.918 -1.514 1.00 11.22 H new ATOM 0 HB2 MET A 23 3.803 1.850 -1.300 1.00 31.23 H new ATOM 0 HB3 MET A 23 3.519 0.602 -0.103 1.00 31.23 H new ATOM 0 HG2 MET A 23 6.315 1.471 -0.880 1.00 15.12 H new ATOM 0 HG3 MET A 23 5.394 2.305 0.355 1.00 15.12 H new ATOM 0 HE1 MET A 23 5.474 0.092 3.396 1.00 22.22 H new ATOM 0 HE2 MET A 23 5.613 1.750 2.764 1.00 22.22 H new ATOM 0 HE3 MET A 23 4.168 0.776 2.398 1.00 22.22 H new ATOM 314 N VAL A 24 2.247 0.127 -2.971 1.00 75.24 N ATOM 315 CA VAL A 24 0.923 -0.303 -3.406 1.00 24.25 C ATOM 316 C VAL A 24 1.012 -1.538 -4.296 1.00 44.13 C ATOM 317 O VAL A 24 0.122 -2.387 -4.289 1.00 23.11 O ATOM 318 CB VAL A 24 0.192 0.816 -4.171 1.00 4.44 C ATOM 319 CG1 VAL A 24 -1.167 0.334 -4.654 1.00 3.24 C ATOM 320 CG2 VAL A 24 0.049 2.053 -3.296 1.00 32.35 C ATOM 0 H VAL A 24 2.479 1.090 -3.214 1.00 75.24 H new ATOM 0 HA VAL A 24 0.358 -0.546 -2.506 1.00 24.25 H new ATOM 0 HB VAL A 24 0.786 1.083 -5.045 1.00 4.44 H new ATOM 0 HG11 VAL A 24 -1.668 1.139 -5.192 1.00 3.24 H new ATOM 0 HG12 VAL A 24 -1.035 -0.520 -5.318 1.00 3.24 H new ATOM 0 HG13 VAL A 24 -1.773 0.037 -3.798 1.00 3.24 H new ATOM 0 HG21 VAL A 24 -0.470 2.834 -3.852 1.00 32.35 H new ATOM 0 HG22 VAL A 24 -0.523 1.803 -2.403 1.00 32.35 H new ATOM 0 HG23 VAL A 24 1.037 2.410 -3.006 1.00 32.35 H new ATOM 330 N GLY A 25 2.094 -1.631 -5.064 1.00 71.43 N ATOM 331 CA GLY A 25 2.280 -2.765 -5.950 1.00 33.34 C ATOM 332 C GLY A 25 2.611 -4.040 -5.198 1.00 63.32 C ATOM 333 O GLY A 25 2.037 -5.095 -5.468 1.00 3.11 O ATOM 0 H GLY A 25 2.845 -0.941 -5.088 1.00 71.43 H new ATOM 0 HA2 GLY A 25 1.373 -2.917 -6.536 1.00 33.34 H new ATOM 0 HA3 GLY A 25 3.082 -2.544 -6.655 1.00 33.34 H new ATOM 337 N GLY A 26 3.540 -3.944 -4.252 1.00 45.51 N ATOM 338 CA GLY A 26 3.931 -5.105 -3.475 1.00 3.14 C ATOM 339 C GLY A 26 2.792 -5.656 -2.642 1.00 51.03 C ATOM 340 O GLY A 26 2.615 -6.870 -2.543 1.00 31.14 O ATOM 0 H GLY A 26 4.029 -3.082 -4.010 1.00 45.51 H new ATOM 0 HA2 GLY A 26 4.294 -5.882 -4.147 1.00 3.14 H new ATOM 0 HA3 GLY A 26 4.760 -4.837 -2.820 1.00 3.14 H new ATOM 344 N VAL A 27 2.015 -4.761 -2.038 1.00 21.24 N ATOM 345 CA VAL A 27 0.886 -5.164 -1.208 1.00 3.33 C ATOM 346 C VAL A 27 -0.227 -5.772 -2.052 1.00 23.41 C ATOM 347 O VAL A 27 -0.676 -6.890 -1.796 1.00 42.14 O ATOM 348 CB VAL A 27 0.320 -3.973 -0.413 1.00 3.32 C ATOM 349 CG1 VAL A 27 -0.711 -4.447 0.599 1.00 63.14 C ATOM 350 CG2 VAL A 27 1.443 -3.211 0.275 1.00 2.25 C ATOM 0 H VAL A 27 2.147 -3.752 -2.108 1.00 21.24 H new ATOM 0 HA VAL A 27 1.259 -5.913 -0.509 1.00 3.33 H new ATOM 0 HB VAL A 27 -0.175 -3.296 -1.109 1.00 3.32 H new ATOM 0 HG11 VAL A 27 -1.099 -3.591 1.151 1.00 63.14 H new ATOM 0 HG12 VAL A 27 -1.529 -4.945 0.079 1.00 63.14 H new ATOM 0 HG13 VAL A 27 -0.244 -5.145 1.294 1.00 63.14 H new ATOM 0 HG21 VAL A 27 1.026 -2.372 0.832 1.00 2.25 H new ATOM 0 HG22 VAL A 27 1.968 -3.877 0.960 1.00 2.25 H new ATOM 0 HG23 VAL A 27 2.141 -2.837 -0.474 1.00 2.25 H new ATOM 360 N VAL A 28 -0.669 -5.030 -3.063 1.00 43.43 N ATOM 361 CA VAL A 28 -1.731 -5.496 -3.947 1.00 23.05 C ATOM 362 C VAL A 28 -1.368 -6.835 -4.582 1.00 72.24 C ATOM 363 O VAL A 28 -2.138 -7.793 -4.514 1.00 74.54 O ATOM 364 CB VAL A 28 -2.021 -4.475 -5.063 1.00 43.53 C ATOM 365 CG1 VAL A 28 -2.945 -5.076 -6.112 1.00 55.20 C ATOM 366 CG2 VAL A 28 -2.621 -3.205 -4.478 1.00 11.54 C ATOM 0 H VAL A 28 -0.308 -4.104 -3.290 1.00 43.43 H new ATOM 0 HA VAL A 28 -2.624 -5.616 -3.333 1.00 23.05 H new ATOM 0 HB VAL A 28 -1.080 -4.217 -5.549 1.00 43.53 H new ATOM 0 HG11 VAL A 28 -3.138 -4.339 -6.892 1.00 55.20 H new ATOM 0 HG12 VAL A 28 -2.473 -5.955 -6.552 1.00 55.20 H new ATOM 0 HG13 VAL A 28 -3.886 -5.365 -5.645 1.00 55.20 H new ATOM 0 HG21 VAL A 28 -2.820 -2.494 -5.280 1.00 11.54 H new ATOM 0 HG22 VAL A 28 -3.553 -3.445 -3.966 1.00 11.54 H new ATOM 0 HG23 VAL A 28 -1.920 -2.765 -3.768 1.00 11.54 H new ATOM 376 N ILE A 29 -0.193 -6.893 -5.197 1.00 3.34 N ATOM 377 CA ILE A 29 0.272 -8.114 -5.842 1.00 24.15 C ATOM 378 C ILE A 29 0.346 -9.267 -4.847 1.00 30.01 C ATOM 379 O ILE A 29 -0.268 -10.314 -5.049 1.00 73.32 O ATOM 380 CB ILE A 29 1.656 -7.919 -6.489 1.00 13.13 C ATOM 381 CG1 ILE A 29 1.565 -6.931 -7.653 1.00 21.04 C ATOM 382 CG2 ILE A 29 2.214 -9.253 -6.961 1.00 41.02 C ATOM 383 CD1 ILE A 29 2.912 -6.521 -8.205 1.00 22.43 C ATOM 0 H ILE A 29 0.455 -6.108 -5.262 1.00 3.34 H new ATOM 0 HA ILE A 29 -0.452 -8.354 -6.620 1.00 24.15 H new ATOM 0 HB ILE A 29 2.335 -7.508 -5.741 1.00 13.13 H new ATOM 0 HG12 ILE A 29 0.975 -7.378 -8.453 1.00 21.04 H new ATOM 0 HG13 ILE A 29 1.031 -6.040 -7.322 1.00 21.04 H new ATOM 0 HG21 ILE A 29 3.192 -9.098 -7.416 1.00 41.02 H new ATOM 0 HG22 ILE A 29 2.312 -9.928 -6.111 1.00 41.02 H new ATOM 0 HG23 ILE A 29 1.538 -9.691 -7.695 1.00 41.02 H new ATOM 0 HD11 ILE A 29 2.770 -5.820 -9.027 1.00 22.43 H new ATOM 0 HD12 ILE A 29 3.498 -6.045 -7.419 1.00 22.43 H new ATOM 0 HD13 ILE A 29 3.440 -7.403 -8.567 1.00 22.43 H new ATOM 394 N ALA A 30 1.101 -9.066 -3.772 1.00 31.54 N ATOM 395 CA ALA A 30 1.253 -10.087 -2.743 1.00 22.20 C ATOM 396 C ALA A 30 -0.105 -10.563 -2.238 1.00 24.31 C ATOM 397 O ALA A 30 -0.372 -11.765 -2.178 1.00 2.34 O ATOM 398 CB ALA A 30 2.089 -9.554 -1.590 1.00 54.10 C ATOM 0 H ALA A 30 1.617 -8.205 -3.591 1.00 31.54 H new ATOM 0 HA ALA A 30 1.767 -10.940 -3.186 1.00 22.20 H new ATOM 0 HB1 ALA A 30 2.194 -10.327 -0.829 1.00 54.10 H new ATOM 0 HB2 ALA A 30 3.075 -9.269 -1.957 1.00 54.10 H new ATOM 0 HB3 ALA A 30 1.598 -8.683 -1.157 1.00 54.10 H new ATOM 404 N THR A 31 -0.962 -9.614 -1.875 1.00 60.12 N ATOM 405 CA THR A 31 -2.292 -9.937 -1.374 1.00 72.54 C ATOM 406 C THR A 31 -3.033 -10.861 -2.333 1.00 32.15 C ATOM 407 O THR A 31 -3.562 -11.896 -1.930 1.00 70.35 O ATOM 408 CB THR A 31 -3.133 -8.665 -1.152 1.00 64.21 C ATOM 409 OG1 THR A 31 -2.496 -7.818 -0.190 1.00 34.50 O ATOM 410 CG2 THR A 31 -4.534 -9.019 -0.676 1.00 51.12 C ATOM 0 H THR A 31 -0.759 -8.615 -1.919 1.00 60.12 H new ATOM 0 HA THR A 31 -2.154 -10.445 -0.419 1.00 72.54 H new ATOM 0 HB THR A 31 -3.212 -8.138 -2.103 1.00 64.21 H new ATOM 0 HG1 THR A 31 -1.663 -7.465 -0.566 1.00 34.50 H new ATOM 0 HG21 THR A 31 -5.109 -8.105 -0.526 1.00 51.12 H new ATOM 0 HG22 THR A 31 -5.027 -9.639 -1.425 1.00 51.12 H new ATOM 0 HG23 THR A 31 -4.471 -9.567 0.264 1.00 51.12 H new ATOM 418 N VAL A 32 -3.066 -10.481 -3.607 1.00 73.21 N ATOM 419 CA VAL A 32 -3.740 -11.277 -4.625 1.00 55.11 C ATOM 420 C VAL A 32 -3.193 -12.700 -4.662 1.00 22.12 C ATOM 421 O VAL A 32 -3.952 -13.668 -4.630 1.00 32.20 O ATOM 422 CB VAL A 32 -3.591 -10.645 -6.022 1.00 73.42 C ATOM 423 CG1 VAL A 32 -4.287 -11.499 -7.071 1.00 43.44 C ATOM 424 CG2 VAL A 32 -4.140 -9.226 -6.025 1.00 33.51 C ATOM 0 H VAL A 32 -2.633 -9.627 -3.958 1.00 73.21 H new ATOM 0 HA VAL A 32 -4.796 -11.304 -4.357 1.00 55.11 H new ATOM 0 HB VAL A 32 -2.531 -10.600 -6.271 1.00 73.42 H new ATOM 0 HG11 VAL A 32 -4.171 -11.037 -8.051 1.00 43.44 H new ATOM 0 HG12 VAL A 32 -3.842 -12.494 -7.084 1.00 43.44 H new ATOM 0 HG13 VAL A 32 -5.347 -11.579 -6.830 1.00 43.44 H new ATOM 0 HG21 VAL A 32 -4.027 -8.794 -7.019 1.00 33.51 H new ATOM 0 HG22 VAL A 32 -5.196 -9.244 -5.755 1.00 33.51 H new ATOM 0 HG23 VAL A 32 -3.591 -8.622 -5.303 1.00 33.51 H new ATOM 434 N ILE A 33 -1.871 -12.818 -4.729 1.00 62.52 N ATOM 435 CA ILE A 33 -1.222 -14.123 -4.769 1.00 52.24 C ATOM 436 C ILE A 33 -1.582 -14.953 -3.541 1.00 63.15 C ATOM 437 O ILE A 33 -1.716 -16.174 -3.622 1.00 63.23 O ATOM 438 CB ILE A 33 0.309 -13.987 -4.851 1.00 10.32 C ATOM 439 CG1 ILE A 33 0.709 -13.231 -6.120 1.00 72.44 C ATOM 440 CG2 ILE A 33 0.965 -15.359 -4.818 1.00 15.44 C ATOM 441 CD1 ILE A 33 0.356 -13.964 -7.396 1.00 45.34 C ATOM 0 H ILE A 33 -1.229 -12.026 -4.757 1.00 62.52 H new ATOM 0 HA ILE A 33 -1.583 -14.628 -5.665 1.00 52.24 H new ATOM 0 HB ILE A 33 0.655 -13.419 -3.987 1.00 10.32 H new ATOM 0 HG12 ILE A 33 0.220 -12.257 -6.123 1.00 72.44 H new ATOM 0 HG13 ILE A 33 1.783 -13.048 -6.101 1.00 72.44 H new ATOM 0 HG21 ILE A 33 2.048 -15.246 -4.877 1.00 15.44 H new ATOM 0 HG22 ILE A 33 0.703 -15.865 -3.889 1.00 15.44 H new ATOM 0 HG23 ILE A 33 0.615 -15.950 -5.665 1.00 15.44 H new ATOM 0 HD11 ILE A 33 0.668 -13.370 -8.255 1.00 45.34 H new ATOM 0 HD12 ILE A 33 0.866 -14.927 -7.416 1.00 45.34 H new ATOM 0 HD13 ILE A 33 -0.721 -14.124 -7.438 1.00 45.34 H new ATOM 452 N VAL A 34 -1.740 -14.283 -2.405 1.00 45.35 N ATOM 453 CA VAL A 34 -2.089 -14.957 -1.160 1.00 2.43 C ATOM 454 C VAL A 34 -3.498 -15.535 -1.225 1.00 35.33 C ATOM 455 O VAL A 34 -3.714 -16.706 -0.910 1.00 74.15 O ATOM 456 CB VAL A 34 -1.992 -14.001 0.043 1.00 64.31 C ATOM 457 CG1 VAL A 34 -2.412 -14.708 1.323 1.00 64.54 C ATOM 458 CG2 VAL A 34 -0.582 -13.446 0.170 1.00 14.21 C ATOM 0 H VAL A 34 -1.632 -13.272 -2.321 1.00 45.35 H new ATOM 0 HA VAL A 34 -1.373 -15.768 -1.027 1.00 2.43 H new ATOM 0 HB VAL A 34 -2.673 -13.166 -0.123 1.00 64.31 H new ATOM 0 HG11 VAL A 34 -2.337 -14.016 2.162 1.00 64.54 H new ATOM 0 HG12 VAL A 34 -3.442 -15.052 1.227 1.00 64.54 H new ATOM 0 HG13 VAL A 34 -1.759 -15.563 1.498 1.00 64.54 H new ATOM 0 HG21 VAL A 34 -0.532 -12.772 1.025 1.00 14.21 H new ATOM 0 HG22 VAL A 34 0.121 -14.267 0.313 1.00 14.21 H new ATOM 0 HG23 VAL A 34 -0.323 -12.900 -0.737 1.00 14.21 H new ATOM 468 N ILE A 35 -4.453 -14.708 -1.634 1.00 3.30 N ATOM 469 CA ILE A 35 -5.841 -15.137 -1.741 1.00 64.00 C ATOM 470 C ILE A 35 -5.989 -16.278 -2.743 1.00 44.51 C ATOM 471 O ILE A 35 -6.759 -17.214 -2.527 1.00 63.00 O ATOM 472 CB ILE A 35 -6.759 -13.975 -2.165 1.00 53.02 C ATOM 473 CG1 ILE A 35 -6.681 -12.837 -1.145 1.00 42.12 C ATOM 474 CG2 ILE A 35 -8.193 -14.461 -2.314 1.00 44.23 C ATOM 475 CD1 ILE A 35 -7.321 -11.553 -1.623 1.00 52.43 C ATOM 0 H ILE A 35 -4.291 -13.736 -1.897 1.00 3.30 H new ATOM 0 HA ILE A 35 -6.140 -15.484 -0.752 1.00 64.00 H new ATOM 0 HB ILE A 35 -6.421 -13.598 -3.130 1.00 53.02 H new ATOM 0 HG12 ILE A 35 -7.166 -13.154 -0.222 1.00 42.12 H new ATOM 0 HG13 ILE A 35 -5.635 -12.645 -0.906 1.00 42.12 H new ATOM 0 HG21 ILE A 35 -8.830 -13.629 -2.614 1.00 44.23 H new ATOM 0 HG22 ILE A 35 -8.235 -15.242 -3.073 1.00 44.23 H new ATOM 0 HG23 ILE A 35 -8.543 -14.861 -1.362 1.00 44.23 H new ATOM 0 HD11 ILE A 35 -7.229 -10.790 -0.850 1.00 52.43 H new ATOM 0 HD12 ILE A 35 -6.821 -11.213 -2.530 1.00 52.43 H new ATOM 0 HD13 ILE A 35 -8.376 -11.729 -1.835 1.00 52.43 H new ATOM 486 N THR A 36 -5.243 -16.194 -3.840 1.00 11.21 N ATOM 487 CA THR A 36 -5.289 -17.218 -4.876 1.00 15.32 C ATOM 488 C THR A 36 -4.739 -18.544 -4.363 1.00 1.30 C ATOM 489 O THR A 36 -5.379 -19.588 -4.499 1.00 14.11 O ATOM 490 CB THR A 36 -4.491 -16.793 -6.123 1.00 41.42 C ATOM 491 OG1 THR A 36 -3.179 -16.362 -5.742 1.00 63.35 O ATOM 492 CG2 THR A 36 -5.203 -15.671 -6.865 1.00 33.44 C ATOM 0 H THR A 36 -4.599 -15.427 -4.034 1.00 11.21 H new ATOM 0 HA THR A 36 -6.337 -17.343 -5.150 1.00 15.32 H new ATOM 0 HB THR A 36 -4.412 -17.654 -6.787 1.00 41.42 H new ATOM 0 HG1 THR A 36 -3.135 -16.270 -4.767 1.00 63.35 H new ATOM 0 HG21 THR A 36 -4.621 -15.388 -7.742 1.00 33.44 H new ATOM 0 HG22 THR A 36 -6.190 -16.011 -7.179 1.00 33.44 H new ATOM 0 HG23 THR A 36 -5.309 -14.809 -6.206 1.00 33.44 H new ATOM 500 N LEU A 37 -3.550 -18.497 -3.771 1.00 60.42 N ATOM 501 CA LEU A 37 -2.914 -19.696 -3.236 1.00 71.05 C ATOM 502 C LEU A 37 -3.771 -20.325 -2.142 1.00 21.24 C ATOM 503 O LEU A 37 -3.969 -21.540 -2.116 1.00 50.10 O ATOM 504 CB LEU A 37 -1.529 -19.357 -2.682 1.00 23.14 C ATOM 505 CG LEU A 37 -0.702 -20.539 -2.175 1.00 33.31 C ATOM 506 CD1 LEU A 37 -0.669 -21.651 -3.211 1.00 73.41 C ATOM 507 CD2 LEU A 37 0.710 -20.091 -1.826 1.00 33.04 C ATOM 0 H LEU A 37 -3.007 -17.642 -3.650 1.00 60.42 H new ATOM 0 HA LEU A 37 -2.809 -20.415 -4.048 1.00 71.05 H new ATOM 0 HB2 LEU A 37 -0.961 -18.850 -3.462 1.00 23.14 H new ATOM 0 HB3 LEU A 37 -1.651 -18.647 -1.864 1.00 23.14 H new ATOM 0 HG LEU A 37 -1.173 -20.926 -1.272 1.00 33.31 H new ATOM 0 HD11 LEU A 37 -0.076 -22.483 -2.832 1.00 73.41 H new ATOM 0 HD12 LEU A 37 -1.685 -21.991 -3.412 1.00 73.41 H new ATOM 0 HD13 LEU A 37 -0.223 -21.277 -4.132 1.00 73.41 H new ATOM 0 HD21 LEU A 37 1.284 -20.945 -1.467 1.00 33.04 H new ATOM 0 HD22 LEU A 37 1.190 -19.678 -2.713 1.00 33.04 H new ATOM 0 HD23 LEU A 37 0.668 -19.329 -1.048 1.00 33.04 H new ATOM 518 N VAL A 38 -4.281 -19.490 -1.242 1.00 2.44 N ATOM 519 CA VAL A 38 -5.120 -19.964 -0.148 1.00 23.22 C ATOM 520 C VAL A 38 -6.440 -20.520 -0.670 1.00 12.10 C ATOM 521 O VAL A 38 -6.814 -21.651 -0.360 1.00 23.52 O ATOM 522 CB VAL A 38 -5.413 -18.839 0.862 1.00 14.23 C ATOM 523 CG1 VAL A 38 -6.352 -19.332 1.953 1.00 22.31 C ATOM 524 CG2 VAL A 38 -4.118 -18.311 1.461 1.00 31.35 C ATOM 0 H VAL A 38 -4.128 -18.482 -1.249 1.00 2.44 H new ATOM 0 HA VAL A 38 -4.568 -20.758 0.354 1.00 23.22 H new ATOM 0 HB VAL A 38 -5.904 -18.020 0.336 1.00 14.23 H new ATOM 0 HG11 VAL A 38 -6.548 -18.524 2.657 1.00 22.31 H new ATOM 0 HG12 VAL A 38 -7.291 -19.658 1.505 1.00 22.31 H new ATOM 0 HG13 VAL A 38 -5.891 -20.168 2.479 1.00 22.31 H new ATOM 0 HG21 VAL A 38 -4.344 -17.517 2.172 1.00 31.35 H new ATOM 0 HG22 VAL A 38 -3.598 -19.120 1.973 1.00 31.35 H new ATOM 0 HG23 VAL A 38 -3.484 -17.917 0.667 1.00 31.35 H new ATOM 534 N MET A 39 -7.141 -19.718 -1.463 1.00 45.14 N ATOM 535 CA MET A 39 -8.420 -20.131 -2.030 1.00 60.31 C ATOM 536 C MET A 39 -8.251 -21.361 -2.916 1.00 34.12 C ATOM 537 O MET A 39 -9.166 -22.174 -3.048 1.00 33.41 O ATOM 538 CB MET A 39 -9.038 -18.988 -2.838 1.00 61.23 C ATOM 539 CG MET A 39 -8.459 -18.849 -4.235 1.00 23.35 C ATOM 540 SD MET A 39 -9.194 -17.488 -5.162 1.00 71.23 S ATOM 541 CE MET A 39 -8.660 -17.881 -6.825 1.00 11.54 C ATOM 0 H MET A 39 -6.846 -18.778 -1.728 1.00 45.14 H new ATOM 0 HA MET A 39 -9.087 -20.387 -1.207 1.00 60.31 H new ATOM 0 HB2 MET A 39 -10.114 -19.148 -2.914 1.00 61.23 H new ATOM 0 HB3 MET A 39 -8.892 -18.052 -2.298 1.00 61.23 H new ATOM 0 HG2 MET A 39 -7.382 -18.695 -4.164 1.00 23.35 H new ATOM 0 HG3 MET A 39 -8.612 -19.780 -4.781 1.00 23.35 H new ATOM 0 HE1 MET A 39 -8.632 -16.970 -7.423 1.00 11.54 H new ATOM 0 HE2 MET A 39 -7.665 -18.325 -6.792 1.00 11.54 H new ATOM 0 HE3 MET A 39 -9.358 -18.588 -7.274 1.00 11.54 H new ATOM 549 N LEU A 40 -7.075 -21.491 -3.521 1.00 35.11 N ATOM 550 CA LEU A 40 -6.785 -22.623 -4.394 1.00 65.10 C ATOM 551 C LEU A 40 -6.700 -23.919 -3.597 1.00 55.11 C ATOM 552 O LEU A 40 -7.172 -24.967 -4.041 1.00 51.50 O ATOM 553 CB LEU A 40 -5.475 -22.387 -5.149 1.00 32.31 C ATOM 554 CG LEU A 40 -5.018 -23.519 -6.070 1.00 42.12 C ATOM 555 CD1 LEU A 40 -4.305 -22.958 -7.291 1.00 63.24 C ATOM 556 CD2 LEU A 40 -4.115 -24.486 -5.320 1.00 71.40 C ATOM 0 H LEU A 40 -6.307 -20.827 -3.423 1.00 35.11 H new ATOM 0 HA LEU A 40 -7.600 -22.714 -5.112 1.00 65.10 H new ATOM 0 HB2 LEU A 40 -5.581 -21.481 -5.745 1.00 32.31 H new ATOM 0 HB3 LEU A 40 -4.687 -22.199 -4.420 1.00 32.31 H new ATOM 0 HG LEU A 40 -5.899 -24.065 -6.408 1.00 42.12 H new ATOM 0 HD11 LEU A 40 -3.987 -23.778 -7.935 1.00 63.24 H new ATOM 0 HD12 LEU A 40 -4.984 -22.307 -7.841 1.00 63.24 H new ATOM 0 HD13 LEU A 40 -3.433 -22.387 -6.973 1.00 63.24 H new ATOM 0 HD21 LEU A 40 -3.800 -25.285 -5.991 1.00 71.40 H new ATOM 0 HD22 LEU A 40 -3.238 -23.954 -4.952 1.00 71.40 H new ATOM 0 HD23 LEU A 40 -4.659 -24.914 -4.478 1.00 71.40 H new ATOM 567 N LYS A 41 -6.099 -23.843 -2.415 1.00 2.34 N ATOM 568 CA LYS A 41 -5.954 -25.009 -1.551 1.00 45.33 C ATOM 569 C LYS A 41 -7.241 -25.274 -0.777 1.00 21.32 C ATOM 570 O LYS A 41 -7.892 -26.302 -0.969 1.00 65.34 O ATOM 571 CB LYS A 41 -4.792 -24.806 -0.576 1.00 21.03 C ATOM 572 CG LYS A 41 -3.428 -24.812 -1.245 1.00 63.31 C ATOM 573 CD LYS A 41 -2.329 -25.189 -0.266 1.00 61.23 C ATOM 574 CE LYS A 41 -0.949 -24.969 -0.867 1.00 14.21 C ATOM 575 NZ LYS A 41 -0.637 -25.972 -1.922 1.00 23.33 N ATOM 0 H LYS A 41 -5.703 -22.984 -2.032 1.00 2.34 H new ATOM 0 HA LYS A 41 -5.744 -25.874 -2.181 1.00 45.33 H new ATOM 0 HB2 LYS A 41 -4.927 -23.858 -0.055 1.00 21.03 H new ATOM 0 HB3 LYS A 41 -4.821 -25.592 0.179 1.00 21.03 H new ATOM 0 HG2 LYS A 41 -3.433 -25.516 -2.077 1.00 63.31 H new ATOM 0 HG3 LYS A 41 -3.222 -23.826 -1.663 1.00 63.31 H new ATOM 0 HD2 LYS A 41 -2.430 -24.596 0.643 1.00 61.23 H new ATOM 0 HD3 LYS A 41 -2.439 -26.234 0.022 1.00 61.23 H new ATOM 0 HE2 LYS A 41 -0.893 -23.967 -1.291 1.00 14.21 H new ATOM 0 HE3 LYS A 41 -0.197 -25.024 -0.080 1.00 14.21 H new ATOM 0 HZ1 LYS A 41 0.312 -25.788 -2.306 1.00 23.33 H new ATOM 0 HZ2 LYS A 41 -0.665 -26.927 -1.512 1.00 23.33 H new ATOM 0 HZ3 LYS A 41 -1.339 -25.902 -2.686 1.00 23.33 H new ATOM 585 N LYS A 42 -7.603 -24.343 0.098 1.00 53.15 N ATOM 586 CA LYS A 42 -8.813 -24.475 0.899 1.00 52.55 C ATOM 587 C LYS A 42 -9.556 -23.145 0.987 1.00 21.11 C ATOM 588 O LYS A 42 -9.274 -22.320 1.856 1.00 54.04 O ATOM 589 CB LYS A 42 -8.467 -24.971 2.305 1.00 52.24 C ATOM 590 CG LYS A 42 -9.686 -25.272 3.161 1.00 14.24 C ATOM 591 CD LYS A 42 -9.322 -25.369 4.634 1.00 30.31 C ATOM 592 CE LYS A 42 -9.425 -24.017 5.323 1.00 55.21 C ATOM 593 NZ LYS A 42 -9.132 -24.115 6.780 1.00 53.21 N ATOM 0 H LYS A 42 -7.075 -23.488 0.271 1.00 53.15 H new ATOM 0 HA LYS A 42 -9.463 -25.203 0.413 1.00 52.55 H new ATOM 0 HB2 LYS A 42 -7.859 -25.872 2.224 1.00 52.24 H new ATOM 0 HB3 LYS A 42 -7.858 -24.219 2.807 1.00 52.24 H new ATOM 0 HG2 LYS A 42 -10.433 -24.490 3.020 1.00 14.24 H new ATOM 0 HG3 LYS A 42 -10.139 -26.208 2.835 1.00 14.24 H new ATOM 0 HD2 LYS A 42 -9.983 -26.081 5.127 1.00 30.31 H new ATOM 0 HD3 LYS A 42 -8.307 -25.754 4.735 1.00 30.31 H new ATOM 0 HE2 LYS A 42 -8.729 -23.318 4.858 1.00 55.21 H new ATOM 0 HE3 LYS A 42 -10.427 -23.612 5.180 1.00 55.21 H new ATOM 0 HZ1 LYS A 42 -9.212 -23.173 7.214 1.00 53.21 H new ATOM 0 HZ2 LYS A 42 -9.812 -24.762 7.228 1.00 53.21 H new ATOM 0 HZ3 LYS A 42 -8.167 -24.478 6.916 1.00 53.21 H new ATOM 603 N LYS A 43 -10.507 -22.944 0.080 1.00 53.13 N ATOM 604 CA LYS A 43 -11.293 -21.716 0.055 1.00 11.32 C ATOM 605 C LYS A 43 -12.273 -21.673 1.223 1.00 74.32 C ATOM 606 O LYS A 43 -11.876 -21.478 2.372 1.00 54.01 O ATOM 607 CB LYS A 43 -12.053 -21.599 -1.267 1.00 73.13 C ATOM 608 CG LYS A 43 -12.432 -20.174 -1.629 1.00 53.40 C ATOM 609 CD LYS A 43 -13.757 -19.773 -1.003 1.00 11.21 C ATOM 610 CE LYS A 43 -14.402 -18.619 -1.755 1.00 62.11 C ATOM 611 NZ LYS A 43 -13.590 -17.375 -1.665 1.00 2.13 N ATOM 0 H LYS A 43 -10.752 -23.616 -0.647 1.00 53.13 H new ATOM 0 HA LYS A 43 -10.607 -20.874 0.148 1.00 11.32 H new ATOM 0 HB2 LYS A 43 -11.441 -22.017 -2.066 1.00 73.13 H new ATOM 0 HB3 LYS A 43 -12.958 -22.203 -1.210 1.00 73.13 H new ATOM 0 HG2 LYS A 43 -11.650 -19.492 -1.295 1.00 53.40 H new ATOM 0 HG3 LYS A 43 -12.497 -20.078 -2.713 1.00 53.40 H new ATOM 0 HD2 LYS A 43 -14.432 -20.629 -0.999 1.00 11.21 H new ATOM 0 HD3 LYS A 43 -13.598 -19.487 0.037 1.00 11.21 H new ATOM 0 HE2 LYS A 43 -14.530 -18.894 -2.802 1.00 62.11 H new ATOM 0 HE3 LYS A 43 -15.397 -18.433 -1.351 1.00 62.11 H new ATOM 0 HZ1 LYS A 43 -14.064 -16.613 -2.190 1.00 2.13 H new ATOM 0 HZ2 LYS A 43 -13.489 -17.098 -0.668 1.00 2.13 H new ATOM 0 HZ3 LYS A 43 -12.649 -17.544 -2.074 1.00 2.13 H new TER 621 LYS A 43