USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 230 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 ARG N :NH3+ -99:sc= 0.102 (180deg=-0.0344) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.137 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.221 K(o=-0.22,f=-2.6!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl -172:sc= 0 (180deg=-0.0637) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -2.720 21.447 2.602 1.00 41.24 N ATOM 2 CA ARG A 1 -1.650 20.478 2.436 1.00 51.03 C ATOM 3 C ARG A 1 -2.224 19.118 2.034 1.00 23.44 C ATOM 4 O ARG A 1 -3.430 18.897 2.126 1.00 14.34 O ATOM 5 CB ARG A 1 -0.843 20.323 3.726 1.00 23.20 C ATOM 6 CG ARG A 1 0.085 21.520 3.939 1.00 5.34 C ATOM 7 CD ARG A 1 1.519 21.183 3.525 1.00 3.40 C ATOM 8 NE ARG A 1 2.373 22.387 3.633 1.00 44.20 N ATOM 9 CZ ARG A 1 3.584 22.511 3.049 1.00 23.11 C ATOM 10 NH1 ARG A 1 4.095 21.503 2.310 1.00 54.12 N ATOM 11 NH2 ARG A 1 4.262 23.632 3.212 1.00 30.11 N ATOM 0 H1 ARG A 1 -2.797 22.030 1.744 1.00 41.24 H new ATOM 0 H2 ARG A 1 -3.618 20.948 2.763 1.00 41.24 H new ATOM 0 H3 ARG A 1 -2.512 22.057 3.418 1.00 41.24 H new ATOM 0 HA ARG A 1 -0.989 20.844 1.650 1.00 51.03 H new ATOM 0 HB2 ARG A 1 -1.521 20.228 4.574 1.00 23.20 H new ATOM 0 HB3 ARG A 1 -0.256 19.406 3.684 1.00 23.20 H new ATOM 0 HG2 ARG A 1 -0.274 22.371 3.360 1.00 5.34 H new ATOM 0 HG3 ARG A 1 0.066 21.817 4.987 1.00 5.34 H new ATOM 0 HD2 ARG A 1 1.913 20.390 4.160 1.00 3.40 H new ATOM 0 HD3 ARG A 1 1.532 20.808 2.502 1.00 3.40 H new ATOM 0 HE ARG A 1 2.025 23.172 4.183 1.00 44.20 H new ATOM 0 HH11 ARG A 1 3.565 20.640 2.190 1.00 54.12 H new ATOM 0 HH12 ARG A 1 5.011 21.605 1.872 1.00 54.12 H new ATOM 0 HH21 ARG A 1 3.870 24.388 3.772 1.00 30.11 H new ATOM 0 HH22 ARG A 1 5.178 23.742 2.777 1.00 30.11 H new ATOM 24 N GLY A 2 -1.332 18.240 1.598 1.00 42.51 N ATOM 25 CA GLY A 2 -1.734 16.908 1.182 1.00 33.43 C ATOM 26 C GLY A 2 -0.526 15.974 1.088 1.00 3.22 C ATOM 27 O GLY A 2 0.200 15.792 2.064 1.00 1.25 O ATOM 0 H GLY A 2 -0.332 18.426 1.524 1.00 42.51 H new ATOM 0 HA2 GLY A 2 -2.456 16.504 1.892 1.00 33.43 H new ATOM 0 HA3 GLY A 2 -2.233 16.961 0.215 1.00 33.43 H new ATOM 31 N LYS A 3 -0.347 15.407 -0.096 1.00 2.31 N ATOM 32 CA LYS A 3 0.761 14.497 -0.330 1.00 44.23 C ATOM 33 C LYS A 3 2.080 15.264 -0.207 1.00 72.32 C ATOM 34 O LYS A 3 2.088 16.494 -0.187 1.00 75.55 O ATOM 35 CB LYS A 3 0.590 13.779 -1.670 1.00 65.32 C ATOM 36 CG LYS A 3 -0.883 13.468 -1.942 1.00 1.22 C ATOM 37 CD LYS A 3 -1.422 14.327 -3.088 1.00 62.40 C ATOM 38 CE LYS A 3 -2.781 14.931 -2.728 1.00 64.03 C ATOM 39 NZ LYS A 3 -3.478 15.399 -3.947 1.00 12.53 N ATOM 0 H LYS A 3 -0.951 15.560 -0.904 1.00 2.31 H new ATOM 0 HA LYS A 3 0.776 13.712 0.426 1.00 44.23 H new ATOM 0 HB2 LYS A 3 0.988 14.400 -2.473 1.00 65.32 H new ATOM 0 HB3 LYS A 3 1.166 12.854 -1.667 1.00 65.32 H new ATOM 0 HG2 LYS A 3 -0.996 12.413 -2.190 1.00 1.22 H new ATOM 0 HG3 LYS A 3 -1.469 13.648 -1.041 1.00 1.22 H new ATOM 0 HD2 LYS A 3 -0.714 15.124 -3.314 1.00 62.40 H new ATOM 0 HD3 LYS A 3 -1.517 13.720 -3.989 1.00 62.40 H new ATOM 0 HE2 LYS A 3 -3.392 14.188 -2.215 1.00 64.03 H new ATOM 0 HE3 LYS A 3 -2.645 15.763 -2.037 1.00 64.03 H new ATOM 0 HZ1 LYS A 3 -4.399 15.806 -3.686 1.00 12.53 H new ATOM 0 HZ2 LYS A 3 -2.901 16.123 -4.420 1.00 12.53 H new ATOM 0 HZ3 LYS A 3 -3.625 14.597 -4.592 1.00 12.53 H new ATOM 52 N TRP A 4 3.163 14.505 -0.128 1.00 2.13 N ATOM 53 CA TRP A 4 4.484 15.098 -0.007 1.00 65.41 C ATOM 54 C TRP A 4 5.370 14.506 -1.105 1.00 61.44 C ATOM 55 O TRP A 4 5.784 13.350 -1.019 1.00 53.40 O ATOM 56 CB TRP A 4 5.053 14.888 1.397 1.00 23.45 C ATOM 57 CG TRP A 4 5.002 13.436 1.879 1.00 12.43 C ATOM 58 CD1 TRP A 4 3.970 12.788 2.436 1.00 13.12 C ATOM 59 CD2 TRP A 4 6.075 12.473 1.824 1.00 43.34 C ATOM 60 NE1 TRP A 4 4.298 11.483 2.743 1.00 40.14 N ATOM 61 CE2 TRP A 4 5.619 11.286 2.358 1.00 21.30 C ATOM 62 CE3 TRP A 4 7.388 12.602 1.338 1.00 64.44 C ATOM 63 CZ2 TRP A 4 6.411 10.136 2.458 1.00 61.54 C ATOM 64 CZ3 TRP A 4 8.167 11.443 1.444 1.00 3.14 C ATOM 65 CH2 TRP A 4 7.723 10.240 1.980 1.00 71.11 C ATOM 0 H TRP A 4 3.153 13.485 -0.145 1.00 2.13 H new ATOM 0 HA TRP A 4 4.435 16.178 -0.143 1.00 65.41 H new ATOM 0 HB2 TRP A 4 6.088 15.229 1.413 1.00 23.45 H new ATOM 0 HB3 TRP A 4 4.501 15.513 2.099 1.00 23.45 H new ATOM 0 HD1 TRP A 4 3.003 13.231 2.621 1.00 13.12 H new ATOM 0 HE1 TRP A 4 3.684 10.791 3.173 1.00 40.14 H new ATOM 0 HE3 TRP A 4 7.766 13.522 0.916 1.00 64.44 H new ATOM 0 HZ2 TRP A 4 6.031 9.218 2.881 1.00 61.54 H new ATOM 0 HZ3 TRP A 4 9.184 11.487 1.084 1.00 3.14 H new ATOM 0 HH2 TRP A 4 8.387 9.389 2.028 1.00 71.11 H new ATOM 76 N THR A 5 5.635 15.324 -2.113 1.00 51.10 N ATOM 77 CA THR A 5 6.464 14.896 -3.227 1.00 51.00 C ATOM 78 C THR A 5 7.943 14.941 -2.839 1.00 61.10 C ATOM 79 O THR A 5 8.562 16.004 -2.860 1.00 62.40 O ATOM 80 CB THR A 5 6.125 15.774 -4.433 1.00 41.22 C ATOM 81 OG1 THR A 5 5.856 17.054 -3.867 1.00 22.45 O ATOM 82 CG2 THR A 5 4.805 15.375 -5.096 1.00 10.13 C ATOM 0 H THR A 5 5.290 16.281 -2.182 1.00 51.10 H new ATOM 0 HA THR A 5 6.262 13.859 -3.495 1.00 51.00 H new ATOM 0 HB THR A 5 6.931 15.712 -5.164 1.00 41.22 H new ATOM 0 HG1 THR A 5 5.629 17.686 -4.581 1.00 22.45 H new ATOM 0 HG21 THR A 5 4.612 16.030 -5.946 1.00 10.13 H new ATOM 0 HG22 THR A 5 4.868 14.343 -5.440 1.00 10.13 H new ATOM 0 HG23 THR A 5 3.993 15.468 -4.375 1.00 10.13 H new ATOM 90 N TYR A 6 8.467 13.774 -2.494 1.00 30.11 N ATOM 91 CA TYR A 6 9.862 13.666 -2.102 1.00 10.53 C ATOM 92 C TYR A 6 10.732 13.236 -3.284 1.00 63.31 C ATOM 93 O TYR A 6 11.621 13.974 -3.707 1.00 20.34 O ATOM 94 CB TYR A 6 9.915 12.582 -1.023 1.00 55.35 C ATOM 95 CG TYR A 6 10.853 12.907 0.140 1.00 2.12 C ATOM 96 CD1 TYR A 6 10.584 13.980 0.965 1.00 10.41 C ATOM 97 CD2 TYR A 6 11.969 12.127 0.365 1.00 20.22 C ATOM 98 CE1 TYR A 6 11.467 14.286 2.060 1.00 4.14 C ATOM 99 CE2 TYR A 6 12.852 12.433 1.461 1.00 64.55 C ATOM 100 CZ TYR A 6 12.558 13.497 2.254 1.00 10.01 C ATOM 101 OH TYR A 6 13.392 13.786 3.289 1.00 63.24 O ATOM 0 H TYR A 6 7.950 12.895 -2.478 1.00 30.11 H new ATOM 0 HA TYR A 6 10.236 14.626 -1.748 1.00 10.53 H new ATOM 0 HB2 TYR A 6 8.910 12.423 -0.632 1.00 55.35 H new ATOM 0 HB3 TYR A 6 10.231 11.644 -1.480 1.00 55.35 H new ATOM 0 HD1 TYR A 6 9.711 14.590 0.789 1.00 10.41 H new ATOM 0 HD2 TYR A 6 12.180 11.287 -0.281 1.00 20.22 H new ATOM 0 HE1 TYR A 6 11.268 15.123 2.713 1.00 4.14 H new ATOM 0 HE2 TYR A 6 13.728 11.830 1.649 1.00 64.55 H new ATOM 0 HH TYR A 6 14.128 13.139 3.307 1.00 63.24 H new ATOM 111 N ASN A 7 10.446 12.043 -3.785 1.00 23.24 N ATOM 112 CA ASN A 7 11.192 11.505 -4.910 1.00 11.01 C ATOM 113 C ASN A 7 10.262 11.377 -6.118 1.00 33.21 C ATOM 114 O ASN A 7 10.249 10.346 -6.789 1.00 50.45 O ATOM 115 CB ASN A 7 11.746 10.115 -4.590 1.00 54.20 C ATOM 116 CG ASN A 7 13.144 9.932 -5.183 1.00 51.14 C ATOM 117 OD1 ASN A 7 13.819 10.879 -5.551 1.00 42.24 O ATOM 118 ND2 ASN A 7 13.539 8.664 -5.255 1.00 42.35 N ATOM 0 H ASN A 7 9.708 11.434 -3.432 1.00 23.24 H new ATOM 0 HA ASN A 7 12.019 12.183 -5.121 1.00 11.01 H new ATOM 0 HB2 ASN A 7 11.784 9.975 -3.510 1.00 54.20 H new ATOM 0 HB3 ASN A 7 11.076 9.352 -4.987 1.00 54.20 H new ATOM 0 HD21 ASN A 7 14.457 8.437 -5.636 1.00 42.35 H new ATOM 0 HD22 ASN A 7 12.924 7.919 -4.929 1.00 42.35 H new ATOM 125 N GLY A 8 9.506 12.438 -6.358 1.00 13.15 N ATOM 126 CA GLY A 8 8.575 12.457 -7.473 1.00 15.31 C ATOM 127 C GLY A 8 7.505 11.375 -7.312 1.00 55.45 C ATOM 128 O GLY A 8 7.032 10.813 -8.299 1.00 40.54 O ATOM 0 H GLY A 8 9.519 13.291 -5.799 1.00 13.15 H new ATOM 0 HA2 GLY A 8 8.100 13.436 -7.539 1.00 15.31 H new ATOM 0 HA3 GLY A 8 9.116 12.302 -8.406 1.00 15.31 H new ATOM 132 N ILE A 9 7.154 11.116 -6.061 1.00 54.15 N ATOM 133 CA ILE A 9 6.148 10.112 -5.759 1.00 62.41 C ATOM 134 C ILE A 9 5.197 10.654 -4.691 1.00 32.14 C ATOM 135 O ILE A 9 5.638 11.199 -3.680 1.00 64.02 O ATOM 136 CB ILE A 9 6.812 8.787 -5.376 1.00 50.35 C ATOM 137 CG1 ILE A 9 5.965 8.025 -4.355 1.00 65.53 C ATOM 138 CG2 ILE A 9 8.242 9.014 -4.881 1.00 33.30 C ATOM 139 CD1 ILE A 9 4.551 7.784 -4.886 1.00 13.50 C ATOM 0 H ILE A 9 7.548 11.584 -5.245 1.00 54.15 H new ATOM 0 HA ILE A 9 5.547 9.898 -6.642 1.00 62.41 H new ATOM 0 HB ILE A 9 6.876 8.165 -6.269 1.00 50.35 H new ATOM 0 HG12 ILE A 9 6.438 7.071 -4.125 1.00 65.53 H new ATOM 0 HG13 ILE A 9 5.916 8.590 -3.424 1.00 65.53 H new ATOM 0 HG21 ILE A 9 8.691 8.057 -4.615 1.00 33.30 H new ATOM 0 HG22 ILE A 9 8.830 9.484 -5.669 1.00 33.30 H new ATOM 0 HG23 ILE A 9 8.225 9.663 -4.005 1.00 33.30 H new ATOM 0 HD11 ILE A 9 3.970 7.241 -4.141 1.00 13.50 H new ATOM 0 HD12 ILE A 9 4.072 8.741 -5.092 1.00 13.50 H new ATOM 0 HD13 ILE A 9 4.602 7.198 -5.804 1.00 13.50 H new ATOM 151 N THR A 10 3.909 10.486 -4.950 1.00 74.35 N ATOM 152 CA THR A 10 2.891 10.952 -4.024 1.00 21.54 C ATOM 153 C THR A 10 2.559 9.861 -3.004 1.00 23.44 C ATOM 154 O THR A 10 1.914 8.868 -3.338 1.00 43.23 O ATOM 155 CB THR A 10 1.681 11.408 -4.841 1.00 33.04 C ATOM 156 OG1 THR A 10 2.097 12.643 -5.417 1.00 14.12 O ATOM 157 CG2 THR A 10 0.490 11.790 -3.959 1.00 52.23 C ATOM 0 H THR A 10 3.547 10.033 -5.789 1.00 74.35 H new ATOM 0 HA THR A 10 3.246 11.802 -3.441 1.00 21.54 H new ATOM 0 HB THR A 10 1.385 10.614 -5.526 1.00 33.04 H new ATOM 0 HG1 THR A 10 1.372 13.009 -5.966 1.00 14.12 H new ATOM 0 HG21 THR A 10 -0.342 12.106 -4.588 1.00 52.23 H new ATOM 0 HG22 THR A 10 0.188 10.929 -3.363 1.00 52.23 H new ATOM 0 HG23 THR A 10 0.775 12.607 -3.297 1.00 52.23 H new ATOM 165 N TYR A 11 3.015 10.081 -1.779 1.00 42.54 N ATOM 166 CA TYR A 11 2.775 9.130 -0.708 1.00 71.42 C ATOM 167 C TYR A 11 1.382 9.323 -0.105 1.00 60.21 C ATOM 168 O TYR A 11 0.447 8.601 -0.449 1.00 41.54 O ATOM 169 CB TYR A 11 3.827 9.425 0.363 1.00 53.43 C ATOM 170 CG TYR A 11 5.239 8.969 -0.009 1.00 51.24 C ATOM 171 CD1 TYR A 11 5.842 9.453 -1.153 1.00 35.10 C ATOM 172 CD2 TYR A 11 5.910 8.074 0.798 1.00 2.04 C ATOM 173 CE1 TYR A 11 7.171 9.024 -1.503 1.00 74.42 C ATOM 174 CE2 TYR A 11 7.239 7.645 0.448 1.00 23.32 C ATOM 175 CZ TYR A 11 7.804 8.141 -0.685 1.00 70.43 C ATOM 176 OH TYR A 11 9.059 7.735 -1.016 1.00 42.10 O ATOM 0 H TYR A 11 3.550 10.905 -1.505 1.00 42.54 H new ATOM 0 HA TYR A 11 2.835 8.108 -1.082 1.00 71.42 H new ATOM 0 HB2 TYR A 11 3.842 10.497 0.557 1.00 53.43 H new ATOM 0 HB3 TYR A 11 3.532 8.937 1.292 1.00 53.43 H new ATOM 0 HD1 TYR A 11 5.317 10.153 -1.785 1.00 35.10 H new ATOM 0 HD2 TYR A 11 5.438 7.695 1.693 1.00 2.04 H new ATOM 0 HE1 TYR A 11 7.654 9.395 -2.395 1.00 74.42 H new ATOM 0 HE2 TYR A 11 7.775 6.945 1.071 1.00 23.32 H new ATOM 0 HH TYR A 11 9.388 7.105 -0.341 1.00 42.10 H new ATOM 186 N GLU A 12 1.288 10.300 0.784 1.00 13.24 N ATOM 187 CA GLU A 12 0.025 10.597 1.439 1.00 53.55 C ATOM 188 C GLU A 12 -0.775 9.312 1.658 1.00 23.44 C ATOM 189 O GLU A 12 -1.996 9.304 1.514 1.00 33.34 O ATOM 190 CB GLU A 12 -0.784 11.615 0.632 1.00 75.11 C ATOM 191 CG GLU A 12 -1.310 12.735 1.532 1.00 44.32 C ATOM 192 CD GLU A 12 -2.666 12.364 2.134 1.00 13.31 C ATOM 193 OE1 GLU A 12 -3.564 11.911 1.408 1.00 3.03 O ATOM 194 OE2 GLU A 12 -2.771 12.561 3.405 1.00 61.12 O ATOM 0 H GLU A 12 2.066 10.897 1.067 1.00 13.24 H new ATOM 0 HA GLU A 12 0.238 11.039 2.412 1.00 53.55 H new ATOM 0 HB2 GLU A 12 -0.160 12.039 -0.155 1.00 75.11 H new ATOM 0 HB3 GLU A 12 -1.619 11.115 0.142 1.00 75.11 H new ATOM 0 HG2 GLU A 12 -0.595 12.930 2.331 1.00 44.32 H new ATOM 0 HG3 GLU A 12 -1.404 13.656 0.956 1.00 44.32 H new ATOM 202 N GLY A 13 -0.053 8.256 2.004 1.00 61.43 N ATOM 203 CA GLY A 13 -0.680 6.967 2.245 1.00 43.11 C ATOM 204 C GLY A 13 -0.997 6.256 0.928 1.00 50.54 C ATOM 205 O GLY A 13 -1.822 6.728 0.147 1.00 54.01 O ATOM 0 H GLY A 13 0.960 8.267 2.123 1.00 61.43 H new ATOM 0 HA2 GLY A 13 -0.019 6.345 2.848 1.00 43.11 H new ATOM 0 HA3 GLY A 13 -1.597 7.106 2.817 1.00 43.11 H new ATOM 209 N GLY A 14 -0.325 5.134 0.721 1.00 63.31 N ATOM 210 CA GLY A 14 -0.525 4.353 -0.488 1.00 44.55 C ATOM 211 C GLY A 14 -0.807 2.887 -0.155 1.00 5.14 C ATOM 212 O GLY A 14 0.120 2.100 0.030 1.00 21.35 O ATOM 0 H GLY A 14 0.359 4.746 1.371 1.00 63.31 H new ATOM 0 HA2 GLY A 14 -1.357 4.766 -1.058 1.00 44.55 H new ATOM 0 HA3 GLY A 14 0.360 4.422 -1.120 1.00 44.55 H new ATOM 216 N GLY A 15 -2.090 2.565 -0.088 1.00 21.21 N ATOM 217 CA GLY A 15 -2.505 1.207 0.220 1.00 15.04 C ATOM 218 C GLY A 15 -3.703 1.203 1.172 1.00 34.02 C ATOM 219 O GLY A 15 -4.762 0.672 0.841 1.00 53.12 O ATOM 0 H GLY A 15 -2.856 3.221 -0.242 1.00 21.21 H new ATOM 0 HA2 GLY A 15 -2.766 0.685 -0.701 1.00 15.04 H new ATOM 0 HA3 GLY A 15 -1.675 0.663 0.671 1.00 15.04 H new ATOM 223 N GLY A 16 -3.496 1.801 2.336 1.00 41.20 N ATOM 224 CA GLY A 16 -4.546 1.873 3.338 1.00 4.21 C ATOM 225 C GLY A 16 -5.909 2.114 2.687 1.00 33.04 C ATOM 226 O GLY A 16 -5.988 2.647 1.582 1.00 51.23 O ATOM 0 H GLY A 16 -2.616 2.240 2.608 1.00 41.20 H new ATOM 0 HA2 GLY A 16 -4.571 0.946 3.911 1.00 4.21 H new ATOM 0 HA3 GLY A 16 -4.328 2.676 4.042 1.00 4.21 H new ATOM 230 N SER A 17 -6.950 1.709 3.401 1.00 4.32 N ATOM 231 CA SER A 17 -8.306 1.874 2.907 1.00 10.30 C ATOM 232 C SER A 17 -9.107 2.761 3.863 1.00 42.23 C ATOM 233 O SER A 17 -9.328 2.396 5.016 1.00 22.12 O ATOM 234 CB SER A 17 -8.998 0.521 2.734 1.00 24.40 C ATOM 235 OG SER A 17 -8.518 -0.182 1.591 1.00 41.34 O ATOM 0 H SER A 17 -6.881 1.267 4.318 1.00 4.32 H new ATOM 0 HA SER A 17 -8.257 2.354 1.930 1.00 10.30 H new ATOM 0 HB2 SER A 17 -8.838 -0.085 3.626 1.00 24.40 H new ATOM 0 HB3 SER A 17 -10.073 0.673 2.641 1.00 24.40 H new ATOM 0 HG SER A 17 -8.983 -1.041 1.516 1.00 41.34 H new ATOM 241 N ALA A 18 -9.520 3.910 3.347 1.00 23.31 N ATOM 242 CA ALA A 18 -10.291 4.852 4.140 1.00 31.32 C ATOM 243 C ALA A 18 -11.371 4.094 4.916 1.00 3.40 C ATOM 244 O ALA A 18 -11.439 4.186 6.141 1.00 74.23 O ATOM 245 CB ALA A 18 -10.878 5.929 3.226 1.00 63.13 C ATOM 0 H ALA A 18 -9.335 4.209 2.390 1.00 23.31 H new ATOM 0 HA ALA A 18 -9.653 5.354 4.867 1.00 31.32 H new ATOM 0 HB1 ALA A 18 -11.456 6.636 3.821 1.00 63.13 H new ATOM 0 HB2 ALA A 18 -10.070 6.457 2.720 1.00 63.13 H new ATOM 0 HB3 ALA A 18 -11.527 5.463 2.484 1.00 63.13 H new ATOM 251 N ALA A 19 -12.187 3.364 4.171 1.00 21.51 N ATOM 252 CA ALA A 19 -13.260 2.591 4.774 1.00 62.23 C ATOM 253 C ALA A 19 -12.749 1.930 6.056 1.00 40.52 C ATOM 254 O ALA A 19 -13.357 2.072 7.116 1.00 44.01 O ATOM 255 CB ALA A 19 -13.785 1.571 3.762 1.00 71.43 C ATOM 0 H ALA A 19 -12.127 3.291 3.155 1.00 21.51 H new ATOM 0 HA ALA A 19 -14.093 3.239 5.047 1.00 62.23 H new ATOM 0 HB1 ALA A 19 -14.590 0.991 4.214 1.00 71.43 H new ATOM 0 HB2 ALA A 19 -14.163 2.092 2.883 1.00 71.43 H new ATOM 0 HB3 ALA A 19 -12.977 0.902 3.467 1.00 71.43 H new ATOM 261 N GLU A 20 -11.637 1.223 5.917 1.00 54.13 N ATOM 262 CA GLU A 20 -11.038 0.540 7.051 1.00 42.43 C ATOM 263 C GLU A 20 -10.069 1.473 7.780 1.00 12.34 C ATOM 264 O GLU A 20 -8.885 1.168 7.907 1.00 24.35 O ATOM 265 CB GLU A 20 -10.334 -0.744 6.608 1.00 44.40 C ATOM 266 CG GLU A 20 -11.343 -1.777 6.105 1.00 73.31 C ATOM 267 CD GLU A 20 -10.650 -3.094 5.751 1.00 65.21 C ATOM 268 OE1 GLU A 20 -9.723 -3.105 4.926 1.00 14.14 O ATOM 269 OE2 GLU A 20 -11.104 -4.133 6.367 1.00 3.51 O ATOM 0 H GLU A 20 -11.135 1.108 5.036 1.00 54.13 H new ATOM 0 HA GLU A 20 -11.832 0.260 7.743 1.00 42.43 H new ATOM 0 HB2 GLU A 20 -9.617 -0.516 5.819 1.00 44.40 H new ATOM 0 HB3 GLU A 20 -9.768 -1.159 7.442 1.00 44.40 H new ATOM 0 HG2 GLU A 20 -12.099 -1.954 6.870 1.00 73.31 H new ATOM 0 HG3 GLU A 20 -11.861 -1.388 5.229 1.00 73.31 H new ATOM 277 N ALA A 21 -10.609 2.592 8.241 1.00 51.23 N ATOM 278 CA ALA A 21 -9.807 3.572 8.954 1.00 34.33 C ATOM 279 C ALA A 21 -10.435 3.838 10.324 1.00 20.51 C ATOM 280 O ALA A 21 -9.790 3.646 11.354 1.00 33.10 O ATOM 281 CB ALA A 21 -9.686 4.843 8.112 1.00 4.21 C ATOM 0 H ALA A 21 -11.592 2.842 8.135 1.00 51.23 H new ATOM 0 HA ALA A 21 -8.798 3.194 9.121 1.00 34.33 H new ATOM 0 HB1 ALA A 21 -9.084 5.578 8.647 1.00 4.21 H new ATOM 0 HB2 ALA A 21 -9.208 4.606 7.161 1.00 4.21 H new ATOM 0 HB3 ALA A 21 -10.679 5.253 7.927 1.00 4.21 H new ATOM 287 N TYR A 22 -11.685 4.275 10.292 1.00 72.11 N ATOM 288 CA TYR A 22 -12.407 4.569 11.518 1.00 31.01 C ATOM 289 C TYR A 22 -12.484 3.334 12.419 1.00 42.52 C ATOM 290 O TYR A 22 -12.356 3.442 13.637 1.00 31.15 O ATOM 291 CB TYR A 22 -13.822 4.962 11.090 1.00 14.23 C ATOM 292 CG TYR A 22 -14.772 3.775 10.917 1.00 53.51 C ATOM 293 CD1 TYR A 22 -15.185 3.055 12.019 1.00 25.32 C ATOM 294 CD2 TYR A 22 -15.217 3.426 9.658 1.00 70.31 C ATOM 295 CE1 TYR A 22 -16.079 1.938 11.856 1.00 64.31 C ATOM 296 CE2 TYR A 22 -16.111 2.309 9.495 1.00 71.23 C ATOM 297 CZ TYR A 22 -16.498 1.620 10.602 1.00 63.13 C ATOM 298 OH TYR A 22 -17.342 0.565 10.447 1.00 31.05 O ATOM 0 H TYR A 22 -12.217 4.433 9.436 1.00 72.11 H new ATOM 0 HA TYR A 22 -11.905 5.358 12.079 1.00 31.01 H new ATOM 0 HB2 TYR A 22 -14.239 5.643 11.832 1.00 14.23 H new ATOM 0 HB3 TYR A 22 -13.767 5.510 10.150 1.00 14.23 H new ATOM 0 HD1 TYR A 22 -14.838 3.329 13.004 1.00 25.32 H new ATOM 0 HD2 TYR A 22 -14.895 3.990 8.795 1.00 70.31 H new ATOM 0 HE1 TYR A 22 -16.409 1.366 12.710 1.00 64.31 H new ATOM 0 HE2 TYR A 22 -16.466 2.025 8.516 1.00 71.23 H new ATOM 0 HH TYR A 22 -17.558 0.456 9.497 1.00 31.05 H new ATOM 308 N ALA A 23 -12.692 2.190 11.784 1.00 11.40 N ATOM 309 CA ALA A 23 -12.787 0.937 12.513 1.00 74.23 C ATOM 310 C ALA A 23 -11.740 0.919 13.627 1.00 25.14 C ATOM 311 O ALA A 23 -12.063 0.654 14.784 1.00 30.01 O ATOM 312 CB ALA A 23 -12.624 -0.233 11.540 1.00 10.10 C ATOM 0 H ALA A 23 -12.797 2.105 10.773 1.00 11.40 H new ATOM 0 HA ALA A 23 -13.767 0.838 12.981 1.00 74.23 H new ATOM 0 HB1 ALA A 23 -12.695 -1.173 12.087 1.00 10.10 H new ATOM 0 HB2 ALA A 23 -13.410 -0.191 10.786 1.00 10.10 H new ATOM 0 HB3 ALA A 23 -11.651 -0.169 11.054 1.00 10.10 H new ATOM 318 N LYS A 24 -10.505 1.204 13.240 1.00 51.30 N ATOM 319 CA LYS A 24 -9.408 1.224 14.192 1.00 3.32 C ATOM 320 C LYS A 24 -9.796 2.090 15.393 1.00 62.51 C ATOM 321 O LYS A 24 -9.819 1.611 16.526 1.00 43.02 O ATOM 322 CB LYS A 24 -8.113 1.667 13.508 1.00 3.11 C ATOM 323 CG LYS A 24 -6.916 1.516 14.449 1.00 21.52 C ATOM 324 CD LYS A 24 -6.034 0.338 14.030 1.00 72.34 C ATOM 325 CE LYS A 24 -4.655 0.820 13.577 1.00 64.34 C ATOM 326 NZ LYS A 24 -3.595 -0.062 14.115 1.00 21.03 N ATOM 0 H LYS A 24 -10.240 1.423 12.280 1.00 51.30 H new ATOM 0 HA LYS A 24 -9.214 0.220 14.571 1.00 3.32 H new ATOM 0 HB2 LYS A 24 -7.951 1.072 12.609 1.00 3.11 H new ATOM 0 HB3 LYS A 24 -8.202 2.706 13.191 1.00 3.11 H new ATOM 0 HG2 LYS A 24 -6.328 2.434 14.446 1.00 21.52 H new ATOM 0 HG3 LYS A 24 -7.268 1.366 15.470 1.00 21.52 H new ATOM 0 HD2 LYS A 24 -5.925 -0.354 14.865 1.00 72.34 H new ATOM 0 HD3 LYS A 24 -6.515 -0.211 13.221 1.00 72.34 H new ATOM 0 HE2 LYS A 24 -4.607 0.833 12.488 1.00 64.34 H new ATOM 0 HE3 LYS A 24 -4.492 1.843 13.916 1.00 64.34 H new ATOM 0 HZ1 LYS A 24 -2.665 0.279 13.798 1.00 21.03 H new ATOM 0 HZ2 LYS A 24 -3.631 -0.054 15.154 1.00 21.03 H new ATOM 0 HZ3 LYS A 24 -3.743 -1.032 13.771 1.00 21.03 H new ATOM 339 N ARG A 25 -10.091 3.348 15.104 1.00 53.31 N ATOM 340 CA ARG A 25 -10.477 4.285 16.146 1.00 73.32 C ATOM 341 C ARG A 25 -11.467 3.628 17.110 1.00 70.41 C ATOM 342 O ARG A 25 -11.365 3.800 18.323 1.00 4.34 O ATOM 343 CB ARG A 25 -11.115 5.541 15.549 1.00 61.23 C ATOM 344 CG ARG A 25 -10.045 6.528 15.078 1.00 0.12 C ATOM 345 CD ARG A 25 -10.670 7.676 14.283 1.00 60.14 C ATOM 346 NE ARG A 25 -11.194 8.706 15.207 1.00 44.20 N ATOM 347 CZ ARG A 25 -11.398 9.996 14.865 1.00 3.23 C ATOM 348 NH1 ARG A 25 -11.123 10.425 13.615 1.00 14.51 N ATOM 349 NH2 ARG A 25 -11.869 10.832 15.772 1.00 34.50 N ATOM 0 H ARG A 25 -10.071 3.741 14.163 1.00 53.31 H new ATOM 0 HA ARG A 25 -9.574 4.571 16.685 1.00 73.32 H new ATOM 0 HB2 ARG A 25 -11.755 5.265 14.711 1.00 61.23 H new ATOM 0 HB3 ARG A 25 -11.753 6.018 16.293 1.00 61.23 H new ATOM 0 HG2 ARG A 25 -9.509 6.927 15.939 1.00 0.12 H new ATOM 0 HG3 ARG A 25 -9.313 6.009 14.459 1.00 0.12 H new ATOM 0 HD2 ARG A 25 -9.926 8.116 13.619 1.00 60.14 H new ATOM 0 HD3 ARG A 25 -11.475 7.297 13.653 1.00 60.14 H new ATOM 0 HE ARG A 25 -11.415 8.424 16.162 1.00 44.20 H new ATOM 0 HH11 ARG A 25 -10.758 9.773 12.921 1.00 14.51 H new ATOM 0 HH12 ARG A 25 -11.280 11.401 13.365 1.00 14.51 H new ATOM 0 HH21 ARG A 25 -12.073 10.500 16.715 1.00 34.50 H new ATOM 0 HH22 ARG A 25 -12.029 11.810 15.530 1.00 34.50 H new ATOM 362 N ILE A 26 -12.403 2.888 16.534 1.00 62.34 N ATOM 363 CA ILE A 26 -13.410 2.204 17.327 1.00 72.13 C ATOM 364 C ILE A 26 -12.720 1.315 18.363 1.00 31.21 C ATOM 365 O ILE A 26 -12.893 1.508 19.566 1.00 72.25 O ATOM 366 CB ILE A 26 -14.385 1.449 16.420 1.00 5.11 C ATOM 367 CG1 ILE A 26 -14.766 2.293 15.202 1.00 64.11 C ATOM 368 CG2 ILE A 26 -15.614 0.985 17.203 1.00 32.30 C ATOM 369 CD1 ILE A 26 -14.954 3.761 15.589 1.00 2.10 C ATOM 0 H ILE A 26 -12.485 2.747 15.527 1.00 62.34 H new ATOM 0 HA ILE A 26 -14.015 2.924 17.877 1.00 72.13 H new ATOM 0 HB ILE A 26 -13.884 0.555 16.048 1.00 5.11 H new ATOM 0 HG12 ILE A 26 -13.990 2.210 14.441 1.00 64.11 H new ATOM 0 HG13 ILE A 26 -15.686 1.908 14.762 1.00 64.11 H new ATOM 0 HG21 ILE A 26 -16.291 0.451 16.535 1.00 32.30 H new ATOM 0 HG22 ILE A 26 -15.302 0.322 18.010 1.00 32.30 H new ATOM 0 HG23 ILE A 26 -16.126 1.851 17.623 1.00 32.30 H new ATOM 0 HD11 ILE A 26 -15.224 4.339 14.705 1.00 2.10 H new ATOM 0 HD12 ILE A 26 -15.747 3.843 16.332 1.00 2.10 H new ATOM 0 HD13 ILE A 26 -14.025 4.149 16.006 1.00 2.10 H new ATOM 381 N ALA A 27 -11.952 0.360 17.859 1.00 34.22 N ATOM 382 CA ALA A 27 -11.235 -0.560 18.726 1.00 15.44 C ATOM 383 C ALA A 27 -10.578 0.226 19.863 1.00 60.21 C ATOM 384 O ALA A 27 -10.674 -0.161 21.027 1.00 73.15 O ATOM 385 CB ALA A 27 -10.220 -1.352 17.902 1.00 65.44 C ATOM 0 H ALA A 27 -11.811 0.203 16.861 1.00 34.22 H new ATOM 0 HA ALA A 27 -11.921 -1.278 19.175 1.00 15.44 H new ATOM 0 HB1 ALA A 27 -9.682 -2.042 18.552 1.00 65.44 H new ATOM 0 HB2 ALA A 27 -10.740 -1.915 17.127 1.00 65.44 H new ATOM 0 HB3 ALA A 27 -9.512 -0.665 17.438 1.00 65.44 H new ATOM 391 N GLU A 28 -9.924 1.315 19.486 1.00 73.21 N ATOM 392 CA GLU A 28 -9.251 2.158 20.459 1.00 10.10 C ATOM 393 C GLU A 28 -10.238 2.622 21.532 1.00 1.31 C ATOM 394 O GLU A 28 -10.083 2.293 22.707 1.00 32.40 O ATOM 395 CB GLU A 28 -8.580 3.352 19.778 1.00 4.42 C ATOM 396 CG GLU A 28 -7.395 2.901 18.922 1.00 62.41 C ATOM 397 CD GLU A 28 -6.194 3.829 19.114 1.00 23.35 C ATOM 398 OE1 GLU A 28 -6.361 4.976 19.555 1.00 60.15 O ATOM 399 OE2 GLU A 28 -5.054 3.320 18.790 1.00 23.50 O ATOM 0 H GLU A 28 -9.846 1.633 18.520 1.00 73.21 H new ATOM 0 HA GLU A 28 -8.470 1.571 20.942 1.00 10.10 H new ATOM 0 HB2 GLU A 28 -9.306 3.874 19.154 1.00 4.42 H new ATOM 0 HB3 GLU A 28 -8.239 4.061 20.532 1.00 4.42 H new ATOM 0 HG2 GLU A 28 -7.117 1.881 19.188 1.00 62.41 H new ATOM 0 HG3 GLU A 28 -7.685 2.888 17.871 1.00 62.41 H new ATOM 407 N ALA A 29 -11.230 3.380 21.090 1.00 55.22 N ATOM 408 CA ALA A 29 -12.242 3.893 21.998 1.00 74.02 C ATOM 409 C ALA A 29 -12.682 2.777 22.948 1.00 60.15 C ATOM 410 O ALA A 29 -12.594 2.923 24.166 1.00 55.33 O ATOM 411 CB ALA A 29 -13.410 4.465 21.191 1.00 44.31 C ATOM 0 H ALA A 29 -11.355 3.652 20.115 1.00 55.22 H new ATOM 0 HA ALA A 29 -11.837 4.703 22.605 1.00 74.02 H new ATOM 0 HB1 ALA A 29 -14.169 4.850 21.872 1.00 44.31 H new ATOM 0 HB2 ALA A 29 -13.051 5.273 20.554 1.00 44.31 H new ATOM 0 HB3 ALA A 29 -13.843 3.680 20.571 1.00 44.31 H new ATOM 417 N MET A 30 -13.145 1.687 22.354 1.00 31.30 N ATOM 418 CA MET A 30 -13.598 0.546 23.132 1.00 15.30 C ATOM 419 C MET A 30 -12.658 0.277 24.309 1.00 75.32 C ATOM 420 O MET A 30 -13.089 0.262 25.461 1.00 41.00 O ATOM 421 CB MET A 30 -13.661 -0.691 22.235 1.00 75.42 C ATOM 422 CG MET A 30 -14.798 -0.573 21.217 1.00 62.40 C ATOM 423 SD MET A 30 -15.794 -2.054 21.240 1.00 62.45 S ATOM 424 CE MET A 30 -14.620 -3.227 20.582 1.00 20.50 C ATOM 0 H MET A 30 -13.216 1.570 21.343 1.00 31.30 H new ATOM 0 HA MET A 30 -14.589 0.770 23.527 1.00 15.30 H new ATOM 0 HB2 MET A 30 -12.712 -0.815 21.713 1.00 75.42 H new ATOM 0 HB3 MET A 30 -13.807 -1.581 22.847 1.00 75.42 H new ATOM 0 HG2 MET A 30 -15.416 0.294 21.449 1.00 62.40 H new ATOM 0 HG3 MET A 30 -14.389 -0.415 20.219 1.00 62.40 H new ATOM 0 HE1 MET A 30 -15.121 -4.177 20.395 1.00 20.50 H new ATOM 0 HE2 MET A 30 -14.207 -2.844 19.649 1.00 20.50 H new ATOM 0 HE3 MET A 30 -13.814 -3.377 21.300 1.00 20.50 H new ATOM 434 N ALA A 31 -11.392 0.070 23.978 1.00 53.00 N ATOM 435 CA ALA A 31 -10.388 -0.198 24.993 1.00 22.31 C ATOM 436 C ALA A 31 -10.898 -1.293 25.933 1.00 40.24 C ATOM 437 O ALA A 31 -10.696 -1.220 27.144 1.00 54.22 O ATOM 438 CB ALA A 31 -10.053 1.097 25.735 1.00 44.22 C ATOM 0 H ALA A 31 -11.039 0.082 23.021 1.00 53.00 H new ATOM 0 HA ALA A 31 -9.467 -0.559 24.535 1.00 22.31 H new ATOM 0 HB1 ALA A 31 -9.300 0.896 26.497 1.00 44.22 H new ATOM 0 HB2 ALA A 31 -9.667 1.832 25.028 1.00 44.22 H new ATOM 0 HB3 ALA A 31 -10.953 1.488 26.210 1.00 44.22 H new ATOM 444 N LYS A 32 -11.549 -2.282 25.338 1.00 0.04 N ATOM 445 CA LYS A 32 -12.090 -3.390 26.107 1.00 24.21 C ATOM 446 C LYS A 32 -11.903 -4.690 25.321 1.00 0.51 C ATOM 447 O LYS A 32 -12.033 -4.703 24.098 1.00 63.40 O ATOM 448 CB LYS A 32 -13.542 -3.112 26.499 1.00 31.04 C ATOM 449 CG LYS A 32 -14.460 -3.166 25.277 1.00 52.14 C ATOM 450 CD LYS A 32 -15.684 -2.268 25.470 1.00 61.01 C ATOM 451 CE LYS A 32 -16.936 -2.910 24.868 1.00 25.23 C ATOM 452 NZ LYS A 32 -18.156 -2.262 25.398 1.00 72.10 N ATOM 0 H LYS A 32 -11.714 -2.339 24.333 1.00 0.04 H new ATOM 0 HA LYS A 32 -11.547 -3.503 27.045 1.00 24.21 H new ATOM 0 HB2 LYS A 32 -13.870 -3.844 27.237 1.00 31.04 H new ATOM 0 HB3 LYS A 32 -13.614 -2.131 26.969 1.00 31.04 H new ATOM 0 HG2 LYS A 32 -13.910 -2.851 24.390 1.00 52.14 H new ATOM 0 HG3 LYS A 32 -14.782 -4.193 25.105 1.00 52.14 H new ATOM 0 HD2 LYS A 32 -15.841 -2.084 26.533 1.00 61.01 H new ATOM 0 HD3 LYS A 32 -15.507 -1.300 25.002 1.00 61.01 H new ATOM 0 HE2 LYS A 32 -16.912 -2.820 23.782 1.00 25.23 H new ATOM 0 HE3 LYS A 32 -16.953 -3.975 25.099 1.00 25.23 H new ATOM 0 HZ1 LYS A 32 -18.996 -2.709 24.980 1.00 72.10 H new ATOM 0 HZ2 LYS A 32 -18.185 -2.370 26.432 1.00 72.10 H new ATOM 0 HZ3 LYS A 32 -18.145 -1.251 25.156 1.00 72.10 H new ATOM 465 N GLY A 33 -11.601 -5.750 26.056 1.00 74.03 N ATOM 466 CA GLY A 33 -11.396 -7.051 25.443 1.00 64.23 C ATOM 467 C GLY A 33 -9.908 -7.312 25.195 1.00 54.41 C ATOM 468 O GLY A 33 -9.117 -7.357 26.136 1.00 53.34 O ATOM 0 H GLY A 33 -11.493 -5.734 27.070 1.00 74.03 H new ATOM 0 HA2 GLY A 33 -11.803 -7.829 26.089 1.00 64.23 H new ATOM 0 HA3 GLY A 33 -11.940 -7.102 24.500 1.00 64.23 H new TER 472 GLY A 33