USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 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 Set 1.1: A 5 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 10 THR OG1 : rot 150:sc= -1.06 USER MOD Single : A 1 ARG N :NH3+ -176:sc= 0 (180deg=-0.0319) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 0.0495 X(o=0.05,f=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 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.486 9.354 -8.461 1.00 4.10 N ATOM 2 CA ARG A 1 -3.179 9.685 -9.842 1.00 52.52 C ATOM 3 C ARG A 1 -1.665 9.783 -10.041 1.00 74.35 C ATOM 4 O ARG A 1 -1.108 9.127 -10.920 1.00 70.21 O ATOM 5 CB ARG A 1 -3.826 11.012 -10.247 1.00 32.41 C ATOM 6 CG ARG A 1 -5.311 10.823 -10.566 1.00 65.52 C ATOM 7 CD ARG A 1 -6.186 11.294 -9.403 1.00 61.41 C ATOM 8 NE ARG A 1 -7.563 11.554 -9.879 1.00 61.40 N ATOM 9 CZ ARG A 1 -7.903 12.578 -10.689 1.00 42.45 C ATOM 10 NH1 ARG A 1 -6.966 13.450 -11.122 1.00 35.52 N ATOM 11 NH2 ARG A 1 -9.164 12.716 -11.053 1.00 34.13 N ATOM 0 H1 ARG A 1 -4.512 9.224 -8.355 1.00 4.10 H new ATOM 0 H2 ARG A 1 -2.997 8.475 -8.198 1.00 4.10 H new ATOM 0 H3 ARG A 1 -3.169 10.126 -7.840 1.00 4.10 H new ATOM 0 HA ARG A 1 -3.581 8.890 -10.470 1.00 52.52 H new ATOM 0 HB2 ARG A 1 -3.713 11.737 -9.441 1.00 32.41 H new ATOM 0 HB3 ARG A 1 -3.312 11.420 -11.117 1.00 32.41 H new ATOM 0 HG2 ARG A 1 -5.567 11.380 -11.467 1.00 65.52 H new ATOM 0 HG3 ARG A 1 -5.511 9.772 -10.774 1.00 65.52 H new ATOM 0 HD2 ARG A 1 -6.200 10.538 -8.618 1.00 61.41 H new ATOM 0 HD3 ARG A 1 -5.767 12.200 -8.965 1.00 61.41 H new ATOM 0 HE ARG A 1 -8.301 10.919 -9.576 1.00 61.40 H new ATOM 0 HH11 ARG A 1 -5.993 13.337 -10.837 1.00 35.52 H new ATOM 0 HH12 ARG A 1 -7.231 14.221 -11.734 1.00 35.52 H new ATOM 0 HH21 ARG A 1 -9.866 12.054 -10.722 1.00 34.13 H new ATOM 0 HH22 ARG A 1 -9.437 13.485 -11.665 1.00 34.13 H new ATOM 24 N GLY A 2 -1.043 10.606 -9.211 1.00 50.40 N ATOM 25 CA GLY A 2 0.395 10.798 -9.285 1.00 65.10 C ATOM 26 C GLY A 2 0.951 11.299 -7.950 1.00 63.24 C ATOM 27 O GLY A 2 0.219 11.870 -7.144 1.00 32.31 O ATOM 0 H GLY A 2 -1.509 11.148 -8.483 1.00 50.40 H new ATOM 0 HA2 GLY A 2 0.878 9.858 -9.554 1.00 65.10 H new ATOM 0 HA3 GLY A 2 0.630 11.514 -10.073 1.00 65.10 H new ATOM 31 N LYS A 3 2.242 11.067 -7.759 1.00 34.22 N ATOM 32 CA LYS A 3 2.904 11.487 -6.536 1.00 1.41 C ATOM 33 C LYS A 3 2.663 12.983 -6.318 1.00 73.55 C ATOM 34 O LYS A 3 2.451 13.726 -7.275 1.00 40.30 O ATOM 35 CB LYS A 3 4.384 11.102 -6.569 1.00 23.24 C ATOM 36 CG LYS A 3 5.160 11.988 -7.545 1.00 4.11 C ATOM 37 CD LYS A 3 5.335 11.293 -8.897 1.00 34.13 C ATOM 38 CE LYS A 3 6.797 10.912 -9.133 1.00 25.13 C ATOM 39 NZ LYS A 3 7.230 11.330 -10.485 1.00 2.11 N ATOM 0 H LYS A 3 2.846 10.594 -8.431 1.00 34.22 H new ATOM 0 HA LYS A 3 2.481 10.967 -5.676 1.00 1.41 H new ATOM 0 HB2 LYS A 3 4.810 11.196 -5.570 1.00 23.24 H new ATOM 0 HB3 LYS A 3 4.485 10.057 -6.862 1.00 23.24 H new ATOM 0 HG2 LYS A 3 4.632 12.932 -7.683 1.00 4.11 H new ATOM 0 HG3 LYS A 3 6.137 12.227 -7.126 1.00 4.11 H new ATOM 0 HD2 LYS A 3 4.712 10.399 -8.934 1.00 34.13 H new ATOM 0 HD3 LYS A 3 4.994 11.952 -9.695 1.00 34.13 H new ATOM 0 HE2 LYS A 3 7.428 11.385 -8.380 1.00 25.13 H new ATOM 0 HE3 LYS A 3 6.921 9.835 -9.022 1.00 25.13 H new ATOM 0 HZ1 LYS A 3 8.225 11.064 -10.629 1.00 2.11 H new ATOM 0 HZ2 LYS A 3 6.639 10.859 -11.200 1.00 2.11 H new ATOM 0 HZ3 LYS A 3 7.131 12.361 -10.578 1.00 2.11 H new ATOM 52 N TRP A 4 2.703 13.378 -5.055 1.00 14.13 N ATOM 53 CA TRP A 4 2.491 14.771 -4.699 1.00 52.15 C ATOM 54 C TRP A 4 3.815 15.332 -4.176 1.00 54.10 C ATOM 55 O TRP A 4 3.952 16.541 -3.995 1.00 23.13 O ATOM 56 CB TRP A 4 1.343 14.913 -3.697 1.00 45.14 C ATOM 57 CG TRP A 4 0.872 13.586 -3.099 1.00 3.22 C ATOM 58 CD1 TRP A 4 0.460 12.489 -3.748 1.00 31.44 C ATOM 59 CD2 TRP A 4 0.781 13.260 -1.696 1.00 25.01 C ATOM 60 NE1 TRP A 4 0.111 11.483 -2.869 1.00 62.12 N ATOM 61 CE2 TRP A 4 0.313 11.967 -1.582 1.00 21.11 C ATOM 62 CE3 TRP A 4 1.085 14.032 -0.561 1.00 22.03 C ATOM 63 CZ2 TRP A 4 0.107 11.332 -0.351 1.00 55.13 C ATOM 64 CZ3 TRP A 4 0.873 13.383 0.662 1.00 43.14 C ATOM 65 CH2 TRP A 4 0.402 12.082 0.793 1.00 2.03 C ATOM 0 H TRP A 4 2.879 12.758 -4.265 1.00 14.13 H new ATOM 0 HA TRP A 4 2.188 15.350 -5.571 1.00 52.15 H new ATOM 0 HB2 TRP A 4 1.659 15.572 -2.889 1.00 45.14 H new ATOM 0 HB3 TRP A 4 0.500 15.396 -4.191 1.00 45.14 H new ATOM 0 HD1 TRP A 4 0.407 12.402 -4.823 1.00 31.44 H new ATOM 0 HE1 TRP A 4 -0.232 10.555 -3.118 1.00 62.12 H new ATOM 0 HE3 TRP A 4 1.453 15.045 -0.627 1.00 22.03 H new ATOM 0 HZ2 TRP A 4 -0.260 10.318 -0.288 1.00 55.13 H new ATOM 0 HZ3 TRP A 4 1.091 13.932 1.566 1.00 43.14 H new ATOM 0 HH2 TRP A 4 0.264 11.652 1.774 1.00 2.03 H new ATOM 76 N THR A 5 4.755 14.427 -3.948 1.00 10.12 N ATOM 77 CA THR A 5 6.063 14.816 -3.449 1.00 11.42 C ATOM 78 C THR A 5 5.932 15.502 -2.087 1.00 52.14 C ATOM 79 O THR A 5 6.403 16.624 -1.905 1.00 62.52 O ATOM 80 CB THR A 5 6.732 15.694 -4.509 1.00 74.51 C ATOM 81 OG1 THR A 5 6.938 14.812 -5.609 1.00 73.14 O ATOM 82 CG2 THR A 5 8.144 16.124 -4.107 1.00 53.22 C ATOM 0 H THR A 5 4.637 13.425 -4.100 1.00 10.12 H new ATOM 0 HA THR A 5 6.696 13.945 -3.280 1.00 11.42 H new ATOM 0 HB THR A 5 6.120 16.578 -4.687 1.00 74.51 H new ATOM 0 HG1 THR A 5 7.367 15.299 -6.343 1.00 73.14 H new ATOM 0 HG21 THR A 5 8.573 16.745 -4.894 1.00 53.22 H new ATOM 0 HG22 THR A 5 8.100 16.693 -3.179 1.00 53.22 H new ATOM 0 HG23 THR A 5 8.766 15.241 -3.962 1.00 53.22 H new ATOM 90 N TYR A 6 5.289 14.800 -1.166 1.00 61.52 N ATOM 91 CA TYR A 6 5.090 15.326 0.173 1.00 11.52 C ATOM 92 C TYR A 6 6.326 15.091 1.044 1.00 14.13 C ATOM 93 O TYR A 6 7.066 14.133 0.831 1.00 22.53 O ATOM 94 CB TYR A 6 3.911 14.549 0.761 1.00 14.21 C ATOM 95 CG TYR A 6 2.959 15.404 1.600 1.00 34.43 C ATOM 96 CD1 TYR A 6 2.300 16.471 1.025 1.00 44.55 C ATOM 97 CD2 TYR A 6 2.758 15.107 2.933 1.00 31.30 C ATOM 98 CE1 TYR A 6 1.404 17.276 1.814 1.00 23.34 C ATOM 99 CE2 TYR A 6 1.862 15.911 3.723 1.00 71.11 C ATOM 100 CZ TYR A 6 1.229 16.956 3.125 1.00 63.34 C ATOM 101 OH TYR A 6 0.383 17.715 3.871 1.00 50.34 O ATOM 0 H TYR A 6 4.899 13.870 -1.321 1.00 61.52 H new ATOM 0 HA TYR A 6 4.908 16.400 0.140 1.00 11.52 H new ATOM 0 HB2 TYR A 6 3.349 14.090 -0.053 1.00 14.21 H new ATOM 0 HB3 TYR A 6 4.296 13.738 1.380 1.00 14.21 H new ATOM 0 HD1 TYR A 6 2.456 16.703 -0.018 1.00 44.55 H new ATOM 0 HD2 TYR A 6 3.273 14.271 3.384 1.00 31.30 H new ATOM 0 HE1 TYR A 6 0.883 18.114 1.376 1.00 23.34 H new ATOM 0 HE2 TYR A 6 1.696 15.689 4.767 1.00 71.11 H new ATOM 0 HH TYR A 6 0.356 17.369 4.788 1.00 50.34 H new ATOM 111 N ASN A 7 6.510 15.982 2.007 1.00 13.32 N ATOM 112 CA ASN A 7 7.643 15.884 2.912 1.00 72.35 C ATOM 113 C ASN A 7 8.924 15.690 2.098 1.00 51.23 C ATOM 114 O ASN A 7 9.901 15.131 2.594 1.00 13.45 O ATOM 115 CB ASN A 7 7.495 14.686 3.852 1.00 75.13 C ATOM 116 CG ASN A 7 6.844 15.103 5.172 1.00 24.25 C ATOM 117 OD1 ASN A 7 7.479 15.171 6.212 1.00 10.13 O ATOM 118 ND2 ASN A 7 5.547 15.377 5.074 1.00 73.31 N ATOM 0 H ASN A 7 5.893 16.776 2.181 1.00 13.32 H new ATOM 0 HA ASN A 7 7.686 16.801 3.500 1.00 72.35 H new ATOM 0 HB2 ASN A 7 6.892 13.915 3.372 1.00 75.13 H new ATOM 0 HB3 ASN A 7 8.474 14.249 4.047 1.00 75.13 H new ATOM 0 HD21 ASN A 7 5.023 15.664 5.900 1.00 73.31 H new ATOM 0 HD22 ASN A 7 5.076 15.300 4.172 1.00 73.31 H new ATOM 125 N GLY A 8 8.878 16.163 0.861 1.00 63.11 N ATOM 126 CA GLY A 8 10.023 16.049 -0.027 1.00 22.14 C ATOM 127 C GLY A 8 10.272 14.590 -0.416 1.00 51.32 C ATOM 128 O GLY A 8 11.419 14.162 -0.534 1.00 1.41 O ATOM 0 H GLY A 8 8.066 16.626 0.453 1.00 63.11 H new ATOM 0 HA2 GLY A 8 9.853 16.644 -0.924 1.00 22.14 H new ATOM 0 HA3 GLY A 8 10.909 16.455 0.462 1.00 22.14 H new ATOM 132 N ILE A 9 9.178 13.867 -0.605 1.00 41.05 N ATOM 133 CA ILE A 9 9.263 12.465 -0.979 1.00 41.53 C ATOM 134 C ILE A 9 8.063 12.103 -1.857 1.00 24.42 C ATOM 135 O ILE A 9 6.949 12.563 -1.612 1.00 62.14 O ATOM 136 CB ILE A 9 9.403 11.587 0.265 1.00 20.52 C ATOM 137 CG1 ILE A 9 8.039 11.321 0.905 1.00 32.01 C ATOM 138 CG2 ILE A 9 10.393 12.197 1.259 1.00 63.00 C ATOM 139 CD1 ILE A 9 7.663 9.842 0.801 1.00 60.50 C ATOM 0 H ILE A 9 8.228 14.225 -0.506 1.00 41.05 H new ATOM 0 HA ILE A 9 10.159 12.282 -1.572 1.00 41.53 H new ATOM 0 HB ILE A 9 9.808 10.623 -0.042 1.00 20.52 H new ATOM 0 HG12 ILE A 9 8.060 11.622 1.953 1.00 32.01 H new ATOM 0 HG13 ILE A 9 7.279 11.928 0.414 1.00 32.01 H new ATOM 0 HG21 ILE A 9 10.474 11.552 2.134 1.00 63.00 H new ATOM 0 HG22 ILE A 9 11.371 12.292 0.787 1.00 63.00 H new ATOM 0 HG23 ILE A 9 10.041 13.182 1.565 1.00 63.00 H new ATOM 0 HD11 ILE A 9 6.689 9.681 1.264 1.00 60.50 H new ATOM 0 HD12 ILE A 9 7.619 9.551 -0.248 1.00 60.50 H new ATOM 0 HD13 ILE A 9 8.413 9.239 1.314 1.00 60.50 H new ATOM 151 N THR A 10 8.332 11.280 -2.860 1.00 41.54 N ATOM 152 CA THR A 10 7.289 10.850 -3.776 1.00 15.54 C ATOM 153 C THR A 10 6.483 9.702 -3.164 1.00 41.33 C ATOM 154 O THR A 10 7.035 8.646 -2.858 1.00 53.33 O ATOM 155 CB THR A 10 7.948 10.488 -5.108 1.00 12.41 C ATOM 156 OG1 THR A 10 7.887 11.694 -5.864 1.00 52.45 O ATOM 157 CG2 THR A 10 7.116 9.495 -5.922 1.00 50.31 C ATOM 0 H THR A 10 9.257 10.899 -3.058 1.00 41.54 H new ATOM 0 HA THR A 10 6.570 11.648 -3.960 1.00 15.54 H new ATOM 0 HB THR A 10 8.936 10.066 -4.922 1.00 12.41 H new ATOM 0 HG1 THR A 10 8.649 11.733 -6.479 1.00 52.45 H new ATOM 0 HG21 THR A 10 7.629 9.272 -6.858 1.00 50.31 H new ATOM 0 HG22 THR A 10 6.986 8.576 -5.351 1.00 50.31 H new ATOM 0 HG23 THR A 10 6.140 9.929 -6.138 1.00 50.31 H new ATOM 165 N TYR A 11 5.191 9.948 -3.005 1.00 30.33 N ATOM 166 CA TYR A 11 4.304 8.948 -2.435 1.00 71.54 C ATOM 167 C TYR A 11 3.756 8.019 -3.521 1.00 54.32 C ATOM 168 O TYR A 11 3.774 8.361 -4.703 1.00 3.14 O ATOM 169 CB TYR A 11 3.143 9.722 -1.809 1.00 35.42 C ATOM 170 CG TYR A 11 3.401 10.174 -0.370 1.00 52.44 C ATOM 171 CD1 TYR A 11 4.609 10.750 -0.035 1.00 3.54 C ATOM 172 CD2 TYR A 11 2.425 10.007 0.592 1.00 65.25 C ATOM 173 CE1 TYR A 11 4.852 11.177 1.319 1.00 24.32 C ATOM 174 CE2 TYR A 11 2.669 10.433 1.945 1.00 34.03 C ATOM 175 CZ TYR A 11 3.870 10.997 2.242 1.00 30.13 C ATOM 176 OH TYR A 11 4.100 11.399 3.521 1.00 54.50 O ATOM 0 H TYR A 11 4.737 10.825 -3.261 1.00 30.33 H new ATOM 0 HA TYR A 11 4.835 8.332 -1.709 1.00 71.54 H new ATOM 0 HB2 TYR A 11 2.931 10.598 -2.422 1.00 35.42 H new ATOM 0 HB3 TYR A 11 2.250 9.097 -1.828 1.00 35.42 H new ATOM 0 HD1 TYR A 11 5.372 10.881 -0.788 1.00 3.54 H new ATOM 0 HD2 TYR A 11 1.479 9.557 0.329 1.00 65.25 H new ATOM 0 HE1 TYR A 11 5.793 11.630 1.595 1.00 24.32 H new ATOM 0 HE2 TYR A 11 1.915 10.307 2.708 1.00 34.03 H new ATOM 0 HH TYR A 11 3.311 11.209 4.070 1.00 54.50 H new ATOM 186 N GLU A 12 3.280 6.863 -3.082 1.00 3.22 N ATOM 187 CA GLU A 12 2.728 5.883 -4.001 1.00 53.34 C ATOM 188 C GLU A 12 1.202 5.988 -4.035 1.00 34.14 C ATOM 189 O GLU A 12 0.604 6.059 -5.107 1.00 40.43 O ATOM 190 CB GLU A 12 3.172 4.468 -3.627 1.00 1.13 C ATOM 191 CG GLU A 12 2.012 3.479 -3.748 1.00 75.55 C ATOM 192 CD GLU A 12 1.510 3.396 -5.192 1.00 2.53 C ATOM 193 OE1 GLU A 12 0.336 3.694 -5.458 1.00 42.00 O ATOM 194 OE2 GLU A 12 2.389 3.008 -6.053 1.00 13.21 O ATOM 0 H GLU A 12 3.265 6.583 -2.101 1.00 3.22 H new ATOM 0 HA GLU A 12 3.110 6.095 -5.000 1.00 53.34 H new ATOM 0 HB2 GLU A 12 3.990 4.156 -4.277 1.00 1.13 H new ATOM 0 HB3 GLU A 12 3.555 4.461 -2.607 1.00 1.13 H new ATOM 0 HG2 GLU A 12 2.334 2.493 -3.414 1.00 75.55 H new ATOM 0 HG3 GLU A 12 1.197 3.787 -3.093 1.00 75.55 H new ATOM 202 N GLY A 13 0.615 5.994 -2.847 1.00 32.42 N ATOM 203 CA GLY A 13 -0.830 6.088 -2.726 1.00 52.34 C ATOM 204 C GLY A 13 -1.236 6.506 -1.312 1.00 13.23 C ATOM 205 O GLY A 13 -1.651 7.643 -1.091 1.00 41.13 O ATOM 0 H GLY A 13 1.114 5.935 -1.959 1.00 32.42 H new ATOM 0 HA2 GLY A 13 -1.212 6.811 -3.447 1.00 52.34 H new ATOM 0 HA3 GLY A 13 -1.282 5.126 -2.969 1.00 52.34 H new ATOM 209 N GLY A 14 -1.103 5.564 -0.390 1.00 11.24 N ATOM 210 CA GLY A 14 -1.451 5.820 0.998 1.00 40.43 C ATOM 211 C GLY A 14 -1.881 4.532 1.702 1.00 23.12 C ATOM 212 O GLY A 14 -1.905 3.465 1.091 1.00 23.43 O ATOM 0 H GLY A 14 -0.759 4.622 -0.577 1.00 11.24 H new ATOM 0 HA2 GLY A 14 -0.596 6.254 1.517 1.00 40.43 H new ATOM 0 HA3 GLY A 14 -2.258 6.551 1.045 1.00 40.43 H new ATOM 216 N GLY A 15 -2.210 4.674 2.978 1.00 44.13 N ATOM 217 CA GLY A 15 -2.637 3.535 3.772 1.00 72.12 C ATOM 218 C GLY A 15 -3.606 3.967 4.874 1.00 54.41 C ATOM 219 O GLY A 15 -4.812 3.751 4.765 1.00 33.21 O ATOM 0 H GLY A 15 -2.189 5.561 3.481 1.00 44.13 H new ATOM 0 HA2 GLY A 15 -3.118 2.798 3.128 1.00 72.12 H new ATOM 0 HA3 GLY A 15 -1.768 3.051 4.217 1.00 72.12 H new ATOM 223 N GLY A 16 -3.043 4.571 5.910 1.00 41.11 N ATOM 224 CA GLY A 16 -3.842 5.036 7.031 1.00 51.12 C ATOM 225 C GLY A 16 -4.289 6.484 6.822 1.00 0.52 C ATOM 226 O GLY A 16 -3.761 7.182 5.958 1.00 41.40 O ATOM 0 H GLY A 16 -2.042 4.749 5.997 1.00 41.11 H new ATOM 0 HA2 GLY A 16 -4.716 4.395 7.150 1.00 51.12 H new ATOM 0 HA3 GLY A 16 -3.263 4.960 7.951 1.00 51.12 H new ATOM 230 N SER A 17 -5.257 6.893 7.629 1.00 54.33 N ATOM 231 CA SER A 17 -5.781 8.246 7.543 1.00 33.14 C ATOM 232 C SER A 17 -6.620 8.561 8.783 1.00 12.35 C ATOM 233 O SER A 17 -6.972 7.661 9.545 1.00 53.45 O ATOM 234 CB SER A 17 -6.617 8.434 6.276 1.00 63.04 C ATOM 235 OG SER A 17 -6.137 9.511 5.475 1.00 14.33 O ATOM 0 H SER A 17 -5.692 6.312 8.345 1.00 54.33 H new ATOM 0 HA SER A 17 -4.939 8.936 7.496 1.00 33.14 H new ATOM 0 HB2 SER A 17 -6.603 7.514 5.692 1.00 63.04 H new ATOM 0 HB3 SER A 17 -7.655 8.621 6.551 1.00 63.04 H new ATOM 0 HG SER A 17 -6.696 9.598 4.675 1.00 14.33 H new ATOM 241 N ALA A 18 -6.916 9.842 8.948 1.00 11.23 N ATOM 242 CA ALA A 18 -7.707 10.288 10.083 1.00 60.41 C ATOM 243 C ALA A 18 -8.858 9.306 10.313 1.00 0.35 C ATOM 244 O ALA A 18 -9.020 8.781 11.414 1.00 2.40 O ATOM 245 CB ALA A 18 -8.199 11.715 9.834 1.00 63.11 C ATOM 0 H ALA A 18 -6.622 10.586 8.315 1.00 11.23 H new ATOM 0 HA ALA A 18 -7.102 10.306 10.989 1.00 60.41 H new ATOM 0 HB1 ALA A 18 -8.792 12.049 10.685 1.00 63.11 H new ATOM 0 HB2 ALA A 18 -7.343 12.378 9.706 1.00 63.11 H new ATOM 0 HB3 ALA A 18 -8.813 11.736 8.933 1.00 63.11 H new ATOM 251 N ALA A 19 -9.628 9.088 9.257 1.00 1.35 N ATOM 252 CA ALA A 19 -10.759 8.179 9.331 1.00 51.31 C ATOM 253 C ALA A 19 -10.287 6.827 9.870 1.00 13.42 C ATOM 254 O ALA A 19 -10.821 6.329 10.860 1.00 11.42 O ATOM 255 CB ALA A 19 -11.410 8.062 7.951 1.00 31.34 C ATOM 0 H ALA A 19 -9.491 9.525 8.346 1.00 1.35 H new ATOM 0 HA ALA A 19 -11.515 8.561 10.017 1.00 51.31 H new ATOM 0 HB1 ALA A 19 -12.259 7.380 8.006 1.00 31.34 H new ATOM 0 HB2 ALA A 19 -11.754 9.044 7.626 1.00 31.34 H new ATOM 0 HB3 ALA A 19 -10.682 7.678 7.237 1.00 31.34 H new ATOM 261 N GLU A 20 -9.292 6.272 9.195 1.00 23.12 N ATOM 262 CA GLU A 20 -8.742 4.987 9.594 1.00 10.41 C ATOM 263 C GLU A 20 -7.521 5.189 10.494 1.00 35.15 C ATOM 264 O GLU A 20 -6.498 4.532 10.314 1.00 24.53 O ATOM 265 CB GLU A 20 -8.387 4.139 8.371 1.00 12.23 C ATOM 266 CG GLU A 20 -9.573 3.273 7.942 1.00 30.11 C ATOM 267 CD GLU A 20 -9.240 1.785 8.071 1.00 13.15 C ATOM 268 OE1 GLU A 20 -9.672 1.135 9.035 1.00 24.13 O ATOM 269 OE2 GLU A 20 -8.506 1.306 7.125 1.00 54.12 O ATOM 0 H GLU A 20 -8.852 6.688 8.374 1.00 23.12 H new ATOM 0 HA GLU A 20 -9.502 4.449 10.160 1.00 10.41 H new ATOM 0 HB2 GLU A 20 -8.089 4.788 7.548 1.00 12.23 H new ATOM 0 HB3 GLU A 20 -7.532 3.503 8.601 1.00 12.23 H new ATOM 0 HG2 GLU A 20 -10.442 3.510 8.556 1.00 30.11 H new ATOM 0 HG3 GLU A 20 -9.840 3.501 6.910 1.00 30.11 H new ATOM 277 N ALA A 21 -7.671 6.101 11.444 1.00 24.42 N ATOM 278 CA ALA A 21 -6.593 6.397 12.373 1.00 71.10 C ATOM 279 C ALA A 21 -7.117 6.287 13.806 1.00 25.44 C ATOM 280 O ALA A 21 -6.535 5.584 14.631 1.00 24.32 O ATOM 281 CB ALA A 21 -6.021 7.782 12.066 1.00 1.21 C ATOM 0 H ALA A 21 -8.522 6.644 11.590 1.00 24.42 H new ATOM 0 HA ALA A 21 -5.782 5.677 12.262 1.00 71.10 H new ATOM 0 HB1 ALA A 21 -5.213 8.004 12.762 1.00 1.21 H new ATOM 0 HB2 ALA A 21 -5.636 7.799 11.046 1.00 1.21 H new ATOM 0 HB3 ALA A 21 -6.806 8.531 12.170 1.00 1.21 H new ATOM 287 N TYR A 22 -8.209 6.992 14.059 1.00 34.42 N ATOM 288 CA TYR A 22 -8.818 6.982 15.379 1.00 62.22 C ATOM 289 C TYR A 22 -9.919 5.924 15.467 1.00 74.32 C ATOM 290 O TYR A 22 -10.039 5.229 16.475 1.00 12.51 O ATOM 291 CB TYR A 22 -9.441 8.366 15.566 1.00 0.51 C ATOM 292 CG TYR A 22 -10.864 8.488 15.016 1.00 5.13 C ATOM 293 CD1 TYR A 22 -11.916 7.899 15.687 1.00 25.25 C ATOM 294 CD2 TYR A 22 -11.095 9.187 13.849 1.00 42.31 C ATOM 295 CE1 TYR A 22 -13.254 8.013 15.170 1.00 54.30 C ATOM 296 CE2 TYR A 22 -12.434 9.302 13.331 1.00 23.24 C ATOM 297 CZ TYR A 22 -13.447 8.709 14.017 1.00 14.14 C ATOM 298 OH TYR A 22 -14.712 8.817 13.529 1.00 41.33 O ATOM 0 H TYR A 22 -8.689 7.574 13.373 1.00 34.42 H new ATOM 0 HA TYR A 22 -8.075 6.751 16.143 1.00 62.22 H new ATOM 0 HB2 TYR A 22 -9.451 8.608 16.629 1.00 0.51 H new ATOM 0 HB3 TYR A 22 -8.809 9.107 15.077 1.00 0.51 H new ATOM 0 HD1 TYR A 22 -11.735 7.352 16.601 1.00 25.25 H new ATOM 0 HD2 TYR A 22 -10.272 9.648 13.324 1.00 42.31 H new ATOM 0 HE1 TYR A 22 -14.086 7.556 15.685 1.00 54.30 H new ATOM 0 HE2 TYR A 22 -12.629 9.847 12.419 1.00 23.24 H new ATOM 0 HH TYR A 22 -14.700 9.342 12.701 1.00 41.33 H new ATOM 308 N ALA A 23 -10.696 5.834 14.397 1.00 32.22 N ATOM 309 CA ALA A 23 -11.784 4.872 14.341 1.00 40.11 C ATOM 310 C ALA A 23 -11.247 3.481 14.682 1.00 21.40 C ATOM 311 O ALA A 23 -11.807 2.785 15.528 1.00 54.05 O ATOM 312 CB ALA A 23 -12.439 4.922 12.959 1.00 65.21 C ATOM 0 H ALA A 23 -10.594 6.411 13.562 1.00 32.22 H new ATOM 0 HA ALA A 23 -12.552 5.118 15.075 1.00 40.11 H new ATOM 0 HB1 ALA A 23 -13.255 4.201 12.917 1.00 65.21 H new ATOM 0 HB2 ALA A 23 -12.830 5.923 12.778 1.00 65.21 H new ATOM 0 HB3 ALA A 23 -11.699 4.678 12.197 1.00 65.21 H new ATOM 318 N LYS A 24 -10.167 3.116 14.007 1.00 41.34 N ATOM 319 CA LYS A 24 -9.548 1.820 14.227 1.00 2.45 C ATOM 320 C LYS A 24 -9.531 1.517 15.727 1.00 4.20 C ATOM 321 O LYS A 24 -9.914 0.427 16.148 1.00 72.00 O ATOM 322 CB LYS A 24 -8.165 1.769 13.574 1.00 75.43 C ATOM 323 CG LYS A 24 -7.805 0.339 13.166 1.00 73.45 C ATOM 324 CD LYS A 24 -6.851 0.334 11.970 1.00 63.32 C ATOM 325 CE LYS A 24 -6.071 -0.981 11.896 1.00 53.20 C ATOM 326 NZ LYS A 24 -6.321 -1.659 10.605 1.00 62.44 N ATOM 0 H LYS A 24 -9.704 3.696 13.307 1.00 41.34 H new ATOM 0 HA LYS A 24 -10.130 1.033 13.748 1.00 2.45 H new ATOM 0 HB2 LYS A 24 -8.149 2.416 12.697 1.00 75.43 H new ATOM 0 HB3 LYS A 24 -7.417 2.153 14.268 1.00 75.43 H new ATOM 0 HG2 LYS A 24 -7.342 -0.177 14.007 1.00 73.45 H new ATOM 0 HG3 LYS A 24 -8.712 -0.211 12.915 1.00 73.45 H new ATOM 0 HD2 LYS A 24 -7.416 0.478 11.049 1.00 63.32 H new ATOM 0 HD3 LYS A 24 -6.156 1.169 12.051 1.00 63.32 H new ATOM 0 HE2 LYS A 24 -5.005 -0.785 12.010 1.00 53.20 H new ATOM 0 HE3 LYS A 24 -6.366 -1.632 12.719 1.00 53.20 H new ATOM 0 HZ1 LYS A 24 -5.785 -2.549 10.571 1.00 62.44 H new ATOM 0 HZ2 LYS A 24 -7.336 -1.863 10.511 1.00 62.44 H new ATOM 0 HZ3 LYS A 24 -6.018 -1.042 9.824 1.00 62.44 H new ATOM 339 N ARG A 25 -9.082 2.501 16.492 1.00 3.31 N ATOM 340 CA ARG A 25 -9.009 2.354 17.936 1.00 75.52 C ATOM 341 C ARG A 25 -10.416 2.276 18.532 1.00 32.35 C ATOM 342 O ARG A 25 -10.679 1.451 19.407 1.00 42.04 O ATOM 343 CB ARG A 25 -8.257 3.524 18.572 1.00 31.23 C ATOM 344 CG ARG A 25 -6.840 3.636 18.007 1.00 4.54 C ATOM 345 CD ARG A 25 -6.068 2.329 18.197 1.00 74.43 C ATOM 346 NE ARG A 25 -6.150 1.510 16.966 1.00 12.33 N ATOM 347 CZ ARG A 25 -5.517 0.330 16.799 1.00 71.30 C ATOM 348 NH1 ARG A 25 -4.749 -0.181 17.784 1.00 22.44 N ATOM 349 NH2 ARG A 25 -5.660 -0.317 15.657 1.00 34.33 N ATOM 0 H ARG A 25 -8.765 3.404 16.139 1.00 3.31 H new ATOM 0 HA ARG A 25 -8.468 1.432 18.149 1.00 75.52 H new ATOM 0 HB2 ARG A 25 -8.799 4.452 18.390 1.00 31.23 H new ATOM 0 HB3 ARG A 25 -8.212 3.388 19.653 1.00 31.23 H new ATOM 0 HG2 ARG A 25 -6.886 3.884 16.947 1.00 4.54 H new ATOM 0 HG3 ARG A 25 -6.311 4.450 18.502 1.00 4.54 H new ATOM 0 HD2 ARG A 25 -5.026 2.543 18.432 1.00 74.43 H new ATOM 0 HD3 ARG A 25 -6.478 1.774 19.041 1.00 74.43 H new ATOM 0 HE ARG A 25 -6.721 1.860 16.196 1.00 12.33 H new ATOM 0 HH11 ARG A 25 -4.643 0.325 18.663 1.00 22.44 H new ATOM 0 HH12 ARG A 25 -4.274 -1.074 17.649 1.00 22.44 H new ATOM 0 HH21 ARG A 25 -6.242 0.076 14.917 1.00 34.33 H new ATOM 0 HH22 ARG A 25 -5.188 -1.210 15.514 1.00 34.33 H new ATOM 362 N ILE A 26 -11.284 3.145 18.036 1.00 2.44 N ATOM 363 CA ILE A 26 -12.657 3.185 18.510 1.00 51.54 C ATOM 364 C ILE A 26 -13.214 1.762 18.566 1.00 31.44 C ATOM 365 O ILE A 26 -13.633 1.297 19.625 1.00 22.25 O ATOM 366 CB ILE A 26 -13.492 4.139 17.652 1.00 62.42 C ATOM 367 CG1 ILE A 26 -12.950 5.567 17.734 1.00 40.20 C ATOM 368 CG2 ILE A 26 -14.972 4.064 18.032 1.00 50.23 C ATOM 369 CD1 ILE A 26 -13.394 6.248 19.030 1.00 54.41 C ATOM 0 H ILE A 26 -11.063 3.827 17.310 1.00 2.44 H new ATOM 0 HA ILE A 26 -12.699 3.584 19.523 1.00 51.54 H new ATOM 0 HB ILE A 26 -13.410 3.824 16.612 1.00 62.42 H new ATOM 0 HG12 ILE A 26 -11.861 5.550 17.682 1.00 40.20 H new ATOM 0 HG13 ILE A 26 -13.301 6.143 16.878 1.00 40.20 H new ATOM 0 HG21 ILE A 26 -15.543 4.751 17.408 1.00 50.23 H new ATOM 0 HG22 ILE A 26 -15.336 3.048 17.880 1.00 50.23 H new ATOM 0 HG23 ILE A 26 -15.093 4.339 19.080 1.00 50.23 H new ATOM 0 HD11 ILE A 26 -12.995 7.262 19.063 1.00 54.41 H new ATOM 0 HD12 ILE A 26 -14.483 6.285 19.067 1.00 54.41 H new ATOM 0 HD13 ILE A 26 -13.021 5.683 19.884 1.00 54.41 H new ATOM 381 N ALA A 27 -13.201 1.109 17.414 1.00 70.15 N ATOM 382 CA ALA A 27 -13.700 -0.253 17.319 1.00 43.43 C ATOM 383 C ALA A 27 -13.114 -1.086 18.460 1.00 34.24 C ATOM 384 O ALA A 27 -13.853 -1.711 19.219 1.00 34.44 O ATOM 385 CB ALA A 27 -13.357 -0.827 15.943 1.00 75.15 C ATOM 0 H ALA A 27 -12.853 1.497 16.538 1.00 70.15 H new ATOM 0 HA ALA A 27 -14.785 -0.273 17.420 1.00 43.43 H new ATOM 0 HB1 ALA A 27 -13.731 -1.848 15.871 1.00 75.15 H new ATOM 0 HB2 ALA A 27 -13.820 -0.216 15.168 1.00 75.15 H new ATOM 0 HB3 ALA A 27 -12.275 -0.826 15.808 1.00 75.15 H new ATOM 391 N GLU A 28 -11.792 -1.068 18.546 1.00 34.22 N ATOM 392 CA GLU A 28 -11.099 -1.815 19.583 1.00 55.44 C ATOM 393 C GLU A 28 -11.740 -1.549 20.946 1.00 31.14 C ATOM 394 O GLU A 28 -12.242 -2.469 21.590 1.00 32.20 O ATOM 395 CB GLU A 28 -9.608 -1.472 19.601 1.00 35.01 C ATOM 396 CG GLU A 28 -8.905 -2.015 18.356 1.00 75.35 C ATOM 397 CD GLU A 28 -7.677 -2.844 18.737 1.00 41.22 C ATOM 398 OE1 GLU A 28 -7.591 -4.027 18.376 1.00 45.25 O ATOM 399 OE2 GLU A 28 -6.791 -2.216 19.433 1.00 22.22 O ATOM 0 H GLU A 28 -11.182 -0.548 17.915 1.00 34.22 H new ATOM 0 HA GLU A 28 -11.191 -2.878 19.362 1.00 55.44 H new ATOM 0 HB2 GLU A 28 -9.481 -0.391 19.652 1.00 35.01 H new ATOM 0 HB3 GLU A 28 -9.146 -1.890 20.495 1.00 35.01 H new ATOM 0 HG2 GLU A 28 -9.598 -2.629 17.781 1.00 75.35 H new ATOM 0 HG3 GLU A 28 -8.604 -1.187 17.714 1.00 75.35 H new ATOM 407 N ALA A 29 -11.702 -0.287 21.347 1.00 42.32 N ATOM 408 CA ALA A 29 -12.272 0.111 22.622 1.00 14.44 C ATOM 409 C ALA A 29 -13.648 -0.538 22.786 1.00 51.12 C ATOM 410 O ALA A 29 -13.851 -1.353 23.684 1.00 22.40 O ATOM 411 CB ALA A 29 -12.335 1.638 22.699 1.00 14.23 C ATOM 0 H ALA A 29 -11.285 0.474 20.811 1.00 42.32 H new ATOM 0 HA ALA A 29 -11.646 -0.232 23.446 1.00 14.44 H new ATOM 0 HB1 ALA A 29 -12.763 1.937 23.656 1.00 14.23 H new ATOM 0 HB2 ALA A 29 -11.330 2.049 22.607 1.00 14.23 H new ATOM 0 HB3 ALA A 29 -12.958 2.018 21.889 1.00 14.23 H new ATOM 417 N MET A 30 -14.558 -0.152 21.903 1.00 2.24 N ATOM 418 CA MET A 30 -15.909 -0.686 21.938 1.00 24.25 C ATOM 419 C MET A 30 -15.898 -2.181 22.263 1.00 35.42 C ATOM 420 O MET A 30 -16.535 -2.616 23.222 1.00 25.31 O ATOM 421 CB MET A 30 -16.582 -0.463 20.583 1.00 44.42 C ATOM 422 CG MET A 30 -16.866 1.023 20.350 1.00 20.32 C ATOM 423 SD MET A 30 -18.626 1.320 20.386 1.00 44.14 S ATOM 424 CE MET A 30 -18.689 2.669 21.553 1.00 24.11 C ATOM 0 H MET A 30 -14.386 0.524 21.159 1.00 2.24 H new ATOM 0 HA MET A 30 -16.465 -0.167 22.719 1.00 24.25 H new ATOM 0 HB2 MET A 30 -15.941 -0.844 19.788 1.00 44.42 H new ATOM 0 HB3 MET A 30 -17.514 -1.026 20.539 1.00 44.42 H new ATOM 0 HG2 MET A 30 -16.372 1.621 21.116 1.00 20.32 H new ATOM 0 HG3 MET A 30 -16.456 1.334 19.389 1.00 20.32 H new ATOM 0 HE1 MET A 30 -19.724 2.981 21.693 1.00 24.11 H new ATOM 0 HE2 MET A 30 -18.275 2.344 22.508 1.00 24.11 H new ATOM 0 HE3 MET A 30 -18.106 3.508 21.172 1.00 24.11 H new ATOM 434 N ALA A 31 -15.170 -2.927 21.446 1.00 45.01 N ATOM 435 CA ALA A 31 -15.068 -4.364 21.634 1.00 32.22 C ATOM 436 C ALA A 31 -14.151 -4.655 22.824 1.00 43.05 C ATOM 437 O ALA A 31 -12.937 -4.477 22.734 1.00 41.21 O ATOM 438 CB ALA A 31 -14.571 -5.015 20.342 1.00 52.23 C ATOM 0 H ALA A 31 -14.644 -2.563 20.651 1.00 45.01 H new ATOM 0 HA ALA A 31 -16.045 -4.791 21.859 1.00 32.22 H new ATOM 0 HB1 ALA A 31 -14.495 -6.093 20.484 1.00 52.23 H new ATOM 0 HB2 ALA A 31 -15.273 -4.804 19.535 1.00 52.23 H new ATOM 0 HB3 ALA A 31 -13.591 -4.613 20.085 1.00 52.23 H new ATOM 444 N LYS A 32 -14.766 -5.098 23.910 1.00 1.42 N ATOM 445 CA LYS A 32 -14.020 -5.415 25.116 1.00 4.20 C ATOM 446 C LYS A 32 -14.118 -6.917 25.391 1.00 2.41 C ATOM 447 O LYS A 32 -15.214 -7.473 25.437 1.00 10.54 O ATOM 448 CB LYS A 32 -14.491 -4.544 26.282 1.00 2.24 C ATOM 449 CG LYS A 32 -13.305 -3.882 26.987 1.00 64.41 C ATOM 450 CD LYS A 32 -13.737 -2.600 27.701 1.00 24.23 C ATOM 451 CE LYS A 32 -14.167 -2.893 29.140 1.00 12.30 C ATOM 452 NZ LYS A 32 -15.510 -2.329 29.404 1.00 40.01 N ATOM 0 H LYS A 32 -15.773 -5.245 23.980 1.00 1.42 H new ATOM 0 HA LYS A 32 -12.963 -5.183 24.982 1.00 4.20 H new ATOM 0 HB2 LYS A 32 -15.174 -3.778 25.915 1.00 2.24 H new ATOM 0 HB3 LYS A 32 -15.048 -5.153 26.994 1.00 2.24 H new ATOM 0 HG2 LYS A 32 -12.873 -4.576 27.708 1.00 64.41 H new ATOM 0 HG3 LYS A 32 -12.527 -3.652 26.259 1.00 64.41 H new ATOM 0 HD2 LYS A 32 -12.914 -1.885 27.702 1.00 24.23 H new ATOM 0 HD3 LYS A 32 -14.561 -2.137 27.158 1.00 24.23 H new ATOM 0 HE2 LYS A 32 -14.178 -3.970 29.311 1.00 12.30 H new ATOM 0 HE3 LYS A 32 -13.444 -2.467 29.836 1.00 12.30 H new ATOM 0 HZ1 LYS A 32 -15.787 -2.537 30.385 1.00 40.01 H new ATOM 0 HZ2 LYS A 32 -15.488 -1.299 29.261 1.00 40.01 H new ATOM 0 HZ3 LYS A 32 -16.200 -2.755 28.752 1.00 40.01 H new ATOM 465 N GLY A 33 -12.957 -7.531 25.566 1.00 0.34 N ATOM 466 CA GLY A 33 -12.898 -8.957 25.836 1.00 72.43 C ATOM 467 C GLY A 33 -12.604 -9.745 24.557 1.00 33.03 C ATOM 468 O GLY A 33 -12.387 -10.955 24.605 1.00 5.45 O ATOM 0 H GLY A 33 -12.050 -7.067 25.526 1.00 0.34 H new ATOM 0 HA2 GLY A 33 -12.125 -9.159 26.578 1.00 72.43 H new ATOM 0 HA3 GLY A 33 -13.844 -9.289 26.263 1.00 72.43 H new TER 472 GLY A 33