USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.148 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.0785 X(o=-0.079,f=-0.47) 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 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 -0.493 11.611 -11.061 1.00 21.51 N ATOM 2 CA ARG A 1 -1.343 12.486 -10.271 1.00 63.35 C ATOM 3 C ARG A 1 -1.992 11.705 -9.127 1.00 25.40 C ATOM 4 O ARG A 1 -3.029 11.071 -9.313 1.00 61.52 O ATOM 5 CB ARG A 1 -2.438 13.116 -11.135 1.00 24.32 C ATOM 6 CG ARG A 1 -1.888 14.291 -11.945 1.00 51.34 C ATOM 7 CD ARG A 1 -2.664 15.575 -11.644 1.00 51.15 C ATOM 8 NE ARG A 1 -2.622 16.478 -12.816 1.00 50.31 N ATOM 9 CZ ARG A 1 -3.543 17.433 -13.070 1.00 23.44 C ATOM 10 NH1 ARG A 1 -4.587 17.616 -12.234 1.00 51.21 N ATOM 11 NH2 ARG A 1 -3.407 18.183 -14.147 1.00 5.32 N ATOM 0 H1 ARG A 1 -0.059 12.154 -11.834 1.00 21.51 H new ATOM 0 H2 ARG A 1 0.253 11.213 -10.456 1.00 21.51 H new ATOM 0 H3 ARG A 1 -1.064 10.839 -11.459 1.00 21.51 H new ATOM 0 HA ARG A 1 -0.716 13.279 -9.864 1.00 63.35 H new ATOM 0 HB2 ARG A 1 -2.851 12.366 -11.810 1.00 24.32 H new ATOM 0 HB3 ARG A 1 -3.255 13.458 -10.500 1.00 24.32 H new ATOM 0 HG2 ARG A 1 -0.833 14.436 -11.712 1.00 51.34 H new ATOM 0 HG3 ARG A 1 -1.951 14.065 -13.009 1.00 51.34 H new ATOM 0 HD2 ARG A 1 -3.698 15.335 -11.396 1.00 51.15 H new ATOM 0 HD3 ARG A 1 -2.235 16.074 -10.775 1.00 51.15 H new ATOM 0 HE ARG A 1 -1.849 16.373 -13.473 1.00 50.31 H new ATOM 0 HH11 ARG A 1 -4.684 17.031 -11.404 1.00 51.21 H new ATOM 0 HH12 ARG A 1 -5.278 18.339 -12.432 1.00 51.21 H new ATOM 0 HH21 ARG A 1 -2.615 18.037 -14.773 1.00 5.32 H new ATOM 0 HH22 ARG A 1 -4.094 18.908 -14.353 1.00 5.32 H new ATOM 24 N GLY A 2 -1.354 11.776 -7.968 1.00 5.10 N ATOM 25 CA GLY A 2 -1.856 11.084 -6.793 1.00 64.54 C ATOM 26 C GLY A 2 -0.946 11.321 -5.586 1.00 64.54 C ATOM 27 O GLY A 2 -1.132 12.283 -4.844 1.00 2.24 O ATOM 0 H GLY A 2 -0.493 12.302 -7.817 1.00 5.10 H new ATOM 0 HA2 GLY A 2 -2.864 11.430 -6.566 1.00 64.54 H new ATOM 0 HA3 GLY A 2 -1.924 10.015 -6.997 1.00 64.54 H new ATOM 31 N LYS A 3 0.019 10.426 -5.428 1.00 40.22 N ATOM 32 CA LYS A 3 0.958 10.526 -4.324 1.00 64.01 C ATOM 33 C LYS A 3 1.606 11.912 -4.335 1.00 11.13 C ATOM 34 O LYS A 3 1.311 12.732 -5.203 1.00 1.22 O ATOM 35 CB LYS A 3 1.966 9.376 -4.373 1.00 24.03 C ATOM 36 CG LYS A 3 2.878 9.497 -5.596 1.00 12.03 C ATOM 37 CD LYS A 3 2.756 8.265 -6.494 1.00 62.32 C ATOM 38 CE LYS A 3 3.687 7.147 -6.020 1.00 63.25 C ATOM 39 NZ LYS A 3 3.472 5.920 -6.820 1.00 23.23 N ATOM 0 H LYS A 3 0.170 9.629 -6.046 1.00 40.22 H new ATOM 0 HA LYS A 3 0.438 10.424 -3.371 1.00 64.01 H new ATOM 0 HB2 LYS A 3 2.568 9.377 -3.464 1.00 24.03 H new ATOM 0 HB3 LYS A 3 1.436 8.424 -4.403 1.00 24.03 H new ATOM 0 HG2 LYS A 3 2.617 10.391 -6.162 1.00 12.03 H new ATOM 0 HG3 LYS A 3 3.912 9.615 -5.273 1.00 12.03 H new ATOM 0 HD2 LYS A 3 1.725 7.910 -6.493 1.00 62.32 H new ATOM 0 HD3 LYS A 3 2.999 8.534 -7.522 1.00 62.32 H new ATOM 0 HE2 LYS A 3 4.725 7.468 -6.108 1.00 63.25 H new ATOM 0 HE3 LYS A 3 3.506 6.937 -4.966 1.00 63.25 H new ATOM 0 HZ1 LYS A 3 4.111 5.171 -6.486 1.00 23.23 H new ATOM 0 HZ2 LYS A 3 2.486 5.606 -6.715 1.00 23.23 H new ATOM 0 HZ3 LYS A 3 3.667 6.120 -7.822 1.00 23.23 H new ATOM 52 N TRP A 4 2.476 12.131 -3.360 1.00 1.10 N ATOM 53 CA TRP A 4 3.168 13.404 -3.246 1.00 72.12 C ATOM 54 C TRP A 4 4.538 13.143 -2.619 1.00 25.44 C ATOM 55 O TRP A 4 4.913 11.993 -2.393 1.00 31.12 O ATOM 56 CB TRP A 4 2.332 14.414 -2.457 1.00 72.53 C ATOM 57 CG TRP A 4 1.378 13.776 -1.445 1.00 23.13 C ATOM 58 CD1 TRP A 4 0.277 13.053 -1.690 1.00 62.23 C ATOM 59 CD2 TRP A 4 1.487 13.834 -0.007 1.00 31.12 C ATOM 60 NE1 TRP A 4 -0.330 12.642 -0.521 1.00 5.13 N ATOM 61 CE2 TRP A 4 0.430 13.132 0.536 1.00 53.25 C ATOM 62 CE3 TRP A 4 2.447 14.458 0.809 1.00 50.53 C ATOM 63 CZ2 TRP A 4 0.231 12.989 1.914 1.00 64.40 C ATOM 64 CZ3 TRP A 4 2.235 14.306 2.184 1.00 34.31 C ATOM 65 CH2 TRP A 4 1.175 13.603 2.746 1.00 63.41 C ATOM 0 H TRP A 4 2.718 11.448 -2.642 1.00 1.10 H new ATOM 0 HA TRP A 4 3.315 13.852 -4.229 1.00 72.12 H new ATOM 0 HB2 TRP A 4 3.003 15.093 -1.931 1.00 72.53 H new ATOM 0 HB3 TRP A 4 1.753 15.017 -3.157 1.00 72.53 H new ATOM 0 HD1 TRP A 4 -0.090 12.821 -2.679 1.00 62.23 H new ATOM 0 HE1 TRP A 4 -1.179 12.082 -0.446 1.00 5.13 H new ATOM 0 HE3 TRP A 4 3.283 15.011 0.406 1.00 50.53 H new ATOM 0 HZ2 TRP A 4 -0.605 12.435 2.314 1.00 64.40 H new ATOM 0 HZ3 TRP A 4 2.944 14.767 2.856 1.00 34.31 H new ATOM 0 HH2 TRP A 4 1.080 13.531 3.819 1.00 63.41 H new ATOM 76 N THR A 5 5.250 14.229 -2.355 1.00 34.15 N ATOM 77 CA THR A 5 6.571 14.132 -1.757 1.00 73.34 C ATOM 78 C THR A 5 6.722 15.152 -0.628 1.00 13.33 C ATOM 79 O THR A 5 6.949 16.334 -0.881 1.00 14.55 O ATOM 80 CB THR A 5 7.606 14.300 -2.871 1.00 4.11 C ATOM 81 OG1 THR A 5 7.045 13.598 -3.976 1.00 70.33 O ATOM 82 CG2 THR A 5 8.909 13.553 -2.577 1.00 72.12 C ATOM 0 H THR A 5 4.937 15.181 -2.544 1.00 34.15 H new ATOM 0 HA THR A 5 6.725 13.158 -1.294 1.00 73.34 H new ATOM 0 HB THR A 5 7.819 15.360 -3.011 1.00 4.11 H new ATOM 0 HG1 THR A 5 7.652 13.657 -4.743 1.00 70.33 H new ATOM 0 HG21 THR A 5 9.609 13.705 -3.399 1.00 72.12 H new ATOM 0 HG22 THR A 5 9.346 13.933 -1.653 1.00 72.12 H new ATOM 0 HG23 THR A 5 8.702 12.488 -2.469 1.00 72.12 H new ATOM 90 N TYR A 6 6.590 14.658 0.594 1.00 13.25 N ATOM 91 CA TYR A 6 6.709 15.512 1.764 1.00 54.31 C ATOM 92 C TYR A 6 7.918 15.115 2.612 1.00 4.23 C ATOM 93 O TYR A 6 7.845 14.176 3.403 1.00 21.11 O ATOM 94 CB TYR A 6 5.434 15.290 2.580 1.00 54.12 C ATOM 95 CG TYR A 6 5.169 16.373 3.628 1.00 73.13 C ATOM 96 CD1 TYR A 6 5.575 17.672 3.396 1.00 74.42 C ATOM 97 CD2 TYR A 6 4.524 16.051 4.805 1.00 41.23 C ATOM 98 CE1 TYR A 6 5.325 18.691 4.382 1.00 23.21 C ATOM 99 CE2 TYR A 6 4.275 17.070 5.791 1.00 52.40 C ATOM 100 CZ TYR A 6 4.688 18.340 5.531 1.00 73.10 C ATOM 101 OH TYR A 6 4.452 19.302 6.462 1.00 2.54 O ATOM 0 H TYR A 6 6.402 13.677 0.800 1.00 13.25 H new ATOM 0 HA TYR A 6 6.840 16.553 1.467 1.00 54.31 H new ATOM 0 HB2 TYR A 6 4.584 15.241 1.900 1.00 54.12 H new ATOM 0 HB3 TYR A 6 5.498 14.323 3.080 1.00 54.12 H new ATOM 0 HD1 TYR A 6 6.080 17.924 2.475 1.00 74.42 H new ATOM 0 HD2 TYR A 6 4.206 15.035 4.986 1.00 41.23 H new ATOM 0 HE1 TYR A 6 5.636 19.711 4.213 1.00 23.21 H new ATOM 0 HE2 TYR A 6 3.772 16.832 6.716 1.00 52.40 H new ATOM 0 HH TYR A 6 3.989 18.907 7.230 1.00 2.54 H new ATOM 111 N ASN A 7 9.003 15.850 2.419 1.00 45.40 N ATOM 112 CA ASN A 7 10.227 15.587 3.157 1.00 64.25 C ATOM 113 C ASN A 7 10.780 14.220 2.747 1.00 0.11 C ATOM 114 O ASN A 7 11.020 13.364 3.597 1.00 73.53 O ATOM 115 CB ASN A 7 9.967 15.559 4.664 1.00 50.12 C ATOM 116 CG ASN A 7 10.851 16.574 5.392 1.00 55.24 C ATOM 117 OD1 ASN A 7 11.090 17.675 4.924 1.00 2.31 O ATOM 118 ND2 ASN A 7 11.320 16.144 6.559 1.00 31.12 N ATOM 0 H ASN A 7 9.060 16.628 1.762 1.00 45.40 H new ATOM 0 HA ASN A 7 10.936 16.383 2.929 1.00 64.25 H new ATOM 0 HB2 ASN A 7 8.918 15.779 4.860 1.00 50.12 H new ATOM 0 HB3 ASN A 7 10.161 14.559 5.052 1.00 50.12 H new ATOM 0 HD21 ASN A 7 11.919 16.748 7.122 1.00 31.12 H new ATOM 0 HD22 ASN A 7 11.081 15.210 6.892 1.00 31.12 H new ATOM 125 N GLY A 8 10.966 14.059 1.445 1.00 22.53 N ATOM 126 CA GLY A 8 11.486 12.811 0.913 1.00 62.42 C ATOM 127 C GLY A 8 10.641 11.622 1.376 1.00 11.30 C ATOM 128 O GLY A 8 11.157 10.691 1.991 1.00 24.30 O ATOM 0 H GLY A 8 10.766 14.772 0.743 1.00 22.53 H new ATOM 0 HA2 GLY A 8 11.496 12.852 -0.176 1.00 62.42 H new ATOM 0 HA3 GLY A 8 12.518 12.676 1.236 1.00 62.42 H new ATOM 132 N ILE A 9 9.355 11.694 1.063 1.00 65.32 N ATOM 133 CA ILE A 9 8.434 10.635 1.439 1.00 14.42 C ATOM 134 C ILE A 9 7.486 10.352 0.272 1.00 33.22 C ATOM 135 O ILE A 9 7.161 11.252 -0.501 1.00 35.42 O ATOM 136 CB ILE A 9 7.715 10.989 2.743 1.00 43.20 C ATOM 137 CG1 ILE A 9 8.429 10.371 3.947 1.00 12.22 C ATOM 138 CG2 ILE A 9 6.240 10.588 2.683 1.00 62.34 C ATOM 139 CD1 ILE A 9 8.227 8.855 3.985 1.00 1.02 C ATOM 0 H ILE A 9 8.930 12.469 0.554 1.00 65.32 H new ATOM 0 HA ILE A 9 8.977 9.712 1.641 1.00 14.42 H new ATOM 0 HB ILE A 9 7.749 12.071 2.869 1.00 43.20 H new ATOM 0 HG12 ILE A 9 9.494 10.599 3.899 1.00 12.22 H new ATOM 0 HG13 ILE A 9 8.049 10.815 4.867 1.00 12.22 H new ATOM 0 HG21 ILE A 9 5.753 10.851 3.622 1.00 62.34 H new ATOM 0 HG22 ILE A 9 5.753 11.114 1.862 1.00 62.34 H new ATOM 0 HG23 ILE A 9 6.162 9.513 2.522 1.00 62.34 H new ATOM 0 HD11 ILE A 9 8.745 8.441 4.850 1.00 1.02 H new ATOM 0 HD12 ILE A 9 7.163 8.631 4.057 1.00 1.02 H new ATOM 0 HD13 ILE A 9 8.630 8.411 3.074 1.00 1.02 H new ATOM 151 N THR A 10 7.069 9.097 0.182 1.00 50.44 N ATOM 152 CA THR A 10 6.165 8.684 -0.878 1.00 72.11 C ATOM 153 C THR A 10 4.878 8.107 -0.286 1.00 34.32 C ATOM 154 O THR A 10 4.891 7.027 0.304 1.00 51.32 O ATOM 155 CB THR A 10 6.913 7.701 -1.781 1.00 34.32 C ATOM 156 OG1 THR A 10 7.617 8.536 -2.696 1.00 33.03 O ATOM 157 CG2 THR A 10 5.969 6.887 -2.669 1.00 50.52 C ATOM 0 H THR A 10 7.340 8.353 0.825 1.00 50.44 H new ATOM 0 HA THR A 10 5.854 9.533 -1.486 1.00 72.11 H new ATOM 0 HB THR A 10 7.507 7.024 -1.167 1.00 34.32 H new ATOM 0 HG1 THR A 10 8.131 7.980 -3.318 1.00 33.03 H new ATOM 0 HG21 THR A 10 6.551 6.205 -3.290 1.00 50.52 H new ATOM 0 HG22 THR A 10 5.285 6.314 -2.043 1.00 50.52 H new ATOM 0 HG23 THR A 10 5.398 7.561 -3.307 1.00 50.52 H new ATOM 165 N TYR A 11 3.796 8.852 -0.463 1.00 65.33 N ATOM 166 CA TYR A 11 2.503 8.428 0.046 1.00 25.53 C ATOM 167 C TYR A 11 1.772 7.554 -0.975 1.00 34.25 C ATOM 168 O TYR A 11 1.981 7.692 -2.179 1.00 12.23 O ATOM 169 CB TYR A 11 1.699 9.709 0.273 1.00 33.21 C ATOM 170 CG TYR A 11 1.934 10.358 1.638 1.00 2.03 C ATOM 171 CD1 TYR A 11 3.184 10.844 1.965 1.00 21.22 C ATOM 172 CD2 TYR A 11 0.897 10.458 2.543 1.00 31.11 C ATOM 173 CE1 TYR A 11 3.406 11.455 3.250 1.00 33.21 C ATOM 174 CE2 TYR A 11 1.119 11.069 3.828 1.00 75.00 C ATOM 175 CZ TYR A 11 2.362 11.537 4.118 1.00 10.31 C ATOM 176 OH TYR A 11 2.571 12.114 5.332 1.00 43.43 O ATOM 0 H TYR A 11 3.789 9.747 -0.952 1.00 65.33 H new ATOM 0 HA TYR A 11 2.622 7.843 0.958 1.00 25.53 H new ATOM 0 HB2 TYR A 11 1.951 10.427 -0.507 1.00 33.21 H new ATOM 0 HB3 TYR A 11 0.638 9.483 0.167 1.00 33.21 H new ATOM 0 HD1 TYR A 11 3.996 10.766 1.257 1.00 21.22 H new ATOM 0 HD2 TYR A 11 -0.081 10.078 2.288 1.00 31.11 H new ATOM 0 HE1 TYR A 11 4.379 11.839 3.518 1.00 33.21 H new ATOM 0 HE2 TYR A 11 0.316 11.154 4.545 1.00 75.00 H new ATOM 0 HH TYR A 11 1.737 12.104 5.847 1.00 43.43 H new ATOM 186 N GLU A 12 0.929 6.673 -0.456 1.00 14.24 N ATOM 187 CA GLU A 12 0.165 5.777 -1.307 1.00 14.02 C ATOM 188 C GLU A 12 -1.311 6.180 -1.313 1.00 13.40 C ATOM 189 O GLU A 12 -1.696 7.151 -0.663 1.00 43.52 O ATOM 190 CB GLU A 12 0.334 4.323 -0.863 1.00 74.41 C ATOM 191 CG GLU A 12 -0.270 4.099 0.525 1.00 1.20 C ATOM 192 CD GLU A 12 0.578 3.120 1.340 1.00 15.11 C ATOM 193 OE1 GLU A 12 1.732 3.427 1.672 1.00 63.02 O ATOM 194 OE2 GLU A 12 -0.004 2.006 1.630 1.00 33.11 O ATOM 0 H GLU A 12 0.758 6.561 0.543 1.00 14.24 H new ATOM 0 HA GLU A 12 0.548 5.859 -2.324 1.00 14.02 H new ATOM 0 HB2 GLU A 12 -0.146 3.661 -1.584 1.00 74.41 H new ATOM 0 HB3 GLU A 12 1.393 4.064 -0.849 1.00 74.41 H new ATOM 0 HG2 GLU A 12 -0.341 5.050 1.052 1.00 1.20 H new ATOM 0 HG3 GLU A 12 -1.284 3.712 0.426 1.00 1.20 H new ATOM 202 N GLY A 13 -2.098 5.414 -2.054 1.00 51.42 N ATOM 203 CA GLY A 13 -3.523 5.680 -2.154 1.00 32.25 C ATOM 204 C GLY A 13 -4.314 4.379 -2.310 1.00 4.10 C ATOM 205 O GLY A 13 -4.817 4.081 -3.392 1.00 23.40 O ATOM 0 H GLY A 13 -1.776 4.609 -2.591 1.00 51.42 H new ATOM 0 HA2 GLY A 13 -3.861 6.211 -1.264 1.00 32.25 H new ATOM 0 HA3 GLY A 13 -3.716 6.332 -3.006 1.00 32.25 H new ATOM 209 N GLY A 14 -4.398 3.640 -1.214 1.00 14.14 N ATOM 210 CA GLY A 14 -5.119 2.378 -1.215 1.00 50.34 C ATOM 211 C GLY A 14 -5.686 2.069 0.172 1.00 72.25 C ATOM 212 O GLY A 14 -5.032 1.415 0.982 1.00 23.10 O ATOM 0 H GLY A 14 -3.979 3.891 -0.319 1.00 14.14 H new ATOM 0 HA2 GLY A 14 -5.930 2.419 -1.942 1.00 50.34 H new ATOM 0 HA3 GLY A 14 -4.452 1.574 -1.526 1.00 50.34 H new ATOM 216 N GLY A 15 -6.898 2.553 0.402 1.00 44.50 N ATOM 217 CA GLY A 15 -7.560 2.337 1.677 1.00 73.22 C ATOM 218 C GLY A 15 -8.873 3.119 1.752 1.00 10.24 C ATOM 219 O GLY A 15 -9.945 2.529 1.874 1.00 13.15 O ATOM 0 H GLY A 15 -7.438 3.094 -0.273 1.00 44.50 H new ATOM 0 HA2 GLY A 15 -7.758 1.274 1.813 1.00 73.22 H new ATOM 0 HA3 GLY A 15 -6.902 2.645 2.489 1.00 73.22 H new ATOM 223 N GLY A 16 -8.745 4.436 1.677 1.00 73.34 N ATOM 224 CA GLY A 16 -9.908 5.305 1.735 1.00 52.01 C ATOM 225 C GLY A 16 -9.546 6.666 2.332 1.00 1.23 C ATOM 226 O GLY A 16 -8.461 7.189 2.082 1.00 51.11 O ATOM 0 H GLY A 16 -7.854 4.922 1.577 1.00 73.34 H new ATOM 0 HA2 GLY A 16 -10.316 5.440 0.733 1.00 52.01 H new ATOM 0 HA3 GLY A 16 -10.687 4.836 2.336 1.00 52.01 H new ATOM 230 N SER A 17 -10.475 7.201 3.111 1.00 40.33 N ATOM 231 CA SER A 17 -10.267 8.492 3.746 1.00 71.43 C ATOM 232 C SER A 17 -9.356 8.334 4.965 1.00 52.11 C ATOM 233 O SER A 17 -9.320 7.272 5.584 1.00 64.32 O ATOM 234 CB SER A 17 -11.598 9.124 4.156 1.00 53.31 C ATOM 235 OG SER A 17 -12.122 9.973 3.138 1.00 0.32 O ATOM 0 H SER A 17 -11.373 6.764 3.317 1.00 40.33 H new ATOM 0 HA SER A 17 -9.788 9.155 3.026 1.00 71.43 H new ATOM 0 HB2 SER A 17 -12.319 8.338 4.379 1.00 53.31 H new ATOM 0 HB3 SER A 17 -11.460 9.699 5.072 1.00 53.31 H new ATOM 0 HG SER A 17 -12.973 10.356 3.437 1.00 0.32 H new ATOM 241 N ALA A 18 -8.643 9.407 5.273 1.00 13.34 N ATOM 242 CA ALA A 18 -7.735 9.402 6.408 1.00 61.35 C ATOM 243 C ALA A 18 -8.546 9.399 7.705 1.00 62.41 C ATOM 244 O ALA A 18 -8.247 8.640 8.626 1.00 74.21 O ATOM 245 CB ALA A 18 -6.792 10.603 6.312 1.00 23.43 C ATOM 0 H ALA A 18 -8.675 10.286 4.757 1.00 13.34 H new ATOM 0 HA ALA A 18 -7.119 8.503 6.403 1.00 61.35 H new ATOM 0 HB1 ALA A 18 -6.111 10.600 7.163 1.00 23.43 H new ATOM 0 HB2 ALA A 18 -6.218 10.542 5.387 1.00 23.43 H new ATOM 0 HB3 ALA A 18 -7.375 11.524 6.317 1.00 23.43 H new ATOM 251 N ALA A 19 -9.556 10.256 7.736 1.00 25.22 N ATOM 252 CA ALA A 19 -10.412 10.362 8.905 1.00 24.54 C ATOM 253 C ALA A 19 -11.018 8.991 9.214 1.00 52.14 C ATOM 254 O ALA A 19 -11.135 8.607 10.376 1.00 13.54 O ATOM 255 CB ALA A 19 -11.479 11.430 8.662 1.00 51.22 C ATOM 0 H ALA A 19 -9.801 10.884 6.970 1.00 25.22 H new ATOM 0 HA ALA A 19 -9.835 10.671 9.776 1.00 24.54 H new ATOM 0 HB1 ALA A 19 -12.121 11.509 9.539 1.00 51.22 H new ATOM 0 HB2 ALA A 19 -10.997 12.390 8.477 1.00 51.22 H new ATOM 0 HB3 ALA A 19 -12.080 11.153 7.796 1.00 51.22 H new ATOM 261 N GLU A 20 -11.388 8.291 8.151 1.00 22.25 N ATOM 262 CA GLU A 20 -11.979 6.971 8.294 1.00 54.21 C ATOM 263 C GLU A 20 -10.908 5.890 8.138 1.00 33.24 C ATOM 264 O GLU A 20 -11.022 5.018 7.279 1.00 71.45 O ATOM 265 CB GLU A 20 -13.114 6.768 7.288 1.00 31.41 C ATOM 266 CG GLU A 20 -14.303 7.675 7.611 1.00 2.14 C ATOM 267 CD GLU A 20 -15.627 6.985 7.276 1.00 44.10 C ATOM 268 OE1 GLU A 20 -16.232 6.347 8.150 1.00 12.41 O ATOM 269 OE2 GLU A 20 -16.023 7.130 6.057 1.00 34.01 O ATOM 0 H GLU A 20 -11.290 8.613 7.188 1.00 22.25 H new ATOM 0 HA GLU A 20 -12.405 6.891 9.294 1.00 54.21 H new ATOM 0 HB2 GLU A 20 -12.754 6.979 6.281 1.00 31.41 H new ATOM 0 HB3 GLU A 20 -13.433 5.726 7.300 1.00 31.41 H new ATOM 0 HG2 GLU A 20 -14.285 7.941 8.668 1.00 2.14 H new ATOM 0 HG3 GLU A 20 -14.220 8.604 7.047 1.00 2.14 H new ATOM 277 N ALA A 21 -9.892 5.982 8.984 1.00 54.23 N ATOM 278 CA ALA A 21 -8.802 5.022 8.951 1.00 42.50 C ATOM 279 C ALA A 21 -8.486 4.567 10.377 1.00 3.51 C ATOM 280 O ALA A 21 -8.416 3.370 10.649 1.00 34.05 O ATOM 281 CB ALA A 21 -7.591 5.649 8.257 1.00 42.11 C ATOM 0 H ALA A 21 -9.801 6.707 9.696 1.00 54.23 H new ATOM 0 HA ALA A 21 -9.085 4.139 8.378 1.00 42.50 H new ATOM 0 HB1 ALA A 21 -6.773 4.929 8.232 1.00 42.11 H new ATOM 0 HB2 ALA A 21 -7.860 5.928 7.238 1.00 42.11 H new ATOM 0 HB3 ALA A 21 -7.276 6.537 8.806 1.00 42.11 H new ATOM 287 N TYR A 22 -8.302 5.547 11.250 1.00 52.42 N ATOM 288 CA TYR A 22 -7.995 5.263 12.641 1.00 30.32 C ATOM 289 C TYR A 22 -9.275 5.088 13.461 1.00 52.13 C ATOM 290 O TYR A 22 -9.360 4.196 14.303 1.00 35.20 O ATOM 291 CB TYR A 22 -7.232 6.482 13.163 1.00 51.04 C ATOM 292 CG TYR A 22 -8.132 7.594 13.706 1.00 72.43 C ATOM 293 CD1 TYR A 22 -8.827 7.405 14.883 1.00 52.50 C ATOM 294 CD2 TYR A 22 -8.249 8.785 13.018 1.00 30.32 C ATOM 295 CE1 TYR A 22 -9.674 8.452 15.394 1.00 34.31 C ATOM 296 CE2 TYR A 22 -9.096 9.831 13.529 1.00 32.03 C ATOM 297 CZ TYR A 22 -9.767 9.613 14.692 1.00 31.20 C ATOM 298 OH TYR A 22 -10.567 10.601 15.175 1.00 71.03 O ATOM 0 H TYR A 22 -8.360 6.539 11.020 1.00 52.42 H new ATOM 0 HA TYR A 22 -7.419 4.342 12.726 1.00 30.32 H new ATOM 0 HB2 TYR A 22 -6.552 6.161 13.952 1.00 51.04 H new ATOM 0 HB3 TYR A 22 -6.618 6.886 12.358 1.00 51.04 H new ATOM 0 HD1 TYR A 22 -8.736 6.473 15.421 1.00 52.50 H new ATOM 0 HD2 TYR A 22 -7.705 8.932 12.097 1.00 30.32 H new ATOM 0 HE1 TYR A 22 -10.223 8.318 16.314 1.00 34.31 H new ATOM 0 HE2 TYR A 22 -9.196 10.768 13.001 1.00 32.03 H new ATOM 0 HH TYR A 22 -10.535 11.372 14.571 1.00 71.03 H new ATOM 308 N ALA A 23 -10.239 5.955 13.185 1.00 21.43 N ATOM 309 CA ALA A 23 -11.511 5.907 13.887 1.00 43.45 C ATOM 310 C ALA A 23 -11.984 4.456 13.977 1.00 35.54 C ATOM 311 O ALA A 23 -12.725 4.097 14.892 1.00 71.45 O ATOM 312 CB ALA A 23 -12.521 6.807 13.172 1.00 33.12 C ATOM 0 H ALA A 23 -10.165 6.694 12.486 1.00 21.43 H new ATOM 0 HA ALA A 23 -11.403 6.281 14.905 1.00 43.45 H new ATOM 0 HB1 ALA A 23 -13.475 6.772 13.697 1.00 33.12 H new ATOM 0 HB2 ALA A 23 -12.151 7.832 13.160 1.00 33.12 H new ATOM 0 HB3 ALA A 23 -12.658 6.459 12.148 1.00 33.12 H new ATOM 318 N LYS A 24 -11.538 3.660 13.017 1.00 22.41 N ATOM 319 CA LYS A 24 -11.907 2.255 12.977 1.00 22.32 C ATOM 320 C LYS A 24 -11.134 1.498 14.059 1.00 23.10 C ATOM 321 O LYS A 24 -11.730 0.949 14.984 1.00 31.02 O ATOM 322 CB LYS A 24 -11.709 1.688 11.570 1.00 43.53 C ATOM 323 CG LYS A 24 -12.219 0.249 11.481 1.00 24.43 C ATOM 324 CD LYS A 24 -13.748 0.206 11.508 1.00 62.20 C ATOM 325 CE LYS A 24 -14.317 0.077 10.094 1.00 54.42 C ATOM 326 NZ LYS A 24 -15.796 0.126 10.125 1.00 74.45 N ATOM 0 H LYS A 24 -10.924 3.961 12.260 1.00 22.41 H new ATOM 0 HA LYS A 24 -12.967 2.134 13.198 1.00 22.32 H new ATOM 0 HB2 LYS A 24 -12.236 2.310 10.846 1.00 43.53 H new ATOM 0 HB3 LYS A 24 -10.652 1.720 11.307 1.00 43.53 H new ATOM 0 HG2 LYS A 24 -11.855 -0.213 10.564 1.00 24.43 H new ATOM 0 HG3 LYS A 24 -11.821 -0.334 12.312 1.00 24.43 H new ATOM 0 HD2 LYS A 24 -14.081 -0.635 12.116 1.00 62.20 H new ATOM 0 HD3 LYS A 24 -14.133 1.111 11.978 1.00 62.20 H new ATOM 0 HE2 LYS A 24 -13.934 0.881 9.466 1.00 54.42 H new ATOM 0 HE3 LYS A 24 -13.987 -0.861 9.647 1.00 54.42 H new ATOM 0 HZ1 LYS A 24 -16.167 0.037 9.157 1.00 74.45 H new ATOM 0 HZ2 LYS A 24 -16.157 -0.656 10.707 1.00 74.45 H new ATOM 0 HZ3 LYS A 24 -16.105 1.032 10.532 1.00 74.45 H new ATOM 339 N ARG A 25 -9.818 1.493 13.907 1.00 65.02 N ATOM 340 CA ARG A 25 -8.957 0.813 14.859 1.00 24.43 C ATOM 341 C ARG A 25 -9.354 1.180 16.290 1.00 21.45 C ATOM 342 O ARG A 25 -9.145 0.397 17.216 1.00 14.24 O ATOM 343 CB ARG A 25 -7.488 1.180 14.635 1.00 74.12 C ATOM 344 CG ARG A 25 -7.115 2.446 15.409 1.00 75.12 C ATOM 345 CD ARG A 25 -6.530 2.098 16.779 1.00 15.42 C ATOM 346 NE ARG A 25 -5.239 1.394 16.614 1.00 11.55 N ATOM 347 CZ ARG A 25 -4.283 1.334 17.566 1.00 52.11 C ATOM 348 NH1 ARG A 25 -4.466 1.936 18.760 1.00 12.42 N ATOM 349 NH2 ARG A 25 -3.167 0.677 17.311 1.00 41.41 N ATOM 0 H ARG A 25 -9.327 1.949 13.138 1.00 65.02 H new ATOM 0 HA ARG A 25 -9.079 -0.260 14.708 1.00 24.43 H new ATOM 0 HB2 ARG A 25 -6.851 0.355 14.952 1.00 74.12 H new ATOM 0 HB3 ARG A 25 -7.306 1.333 13.571 1.00 74.12 H new ATOM 0 HG2 ARG A 25 -6.391 3.026 14.837 1.00 75.12 H new ATOM 0 HG3 ARG A 25 -7.998 3.073 15.535 1.00 75.12 H new ATOM 0 HD2 ARG A 25 -6.386 3.007 17.364 1.00 15.42 H new ATOM 0 HD3 ARG A 25 -7.228 1.470 17.333 1.00 15.42 H new ATOM 0 HE ARG A 25 -5.060 0.925 15.726 1.00 11.55 H new ATOM 0 HH11 ARG A 25 -5.332 2.441 18.949 1.00 12.42 H new ATOM 0 HH12 ARG A 25 -3.739 1.886 19.473 1.00 12.42 H new ATOM 0 HH21 ARG A 25 -3.037 0.225 16.406 1.00 41.41 H new ATOM 0 HH22 ARG A 25 -2.435 0.622 18.019 1.00 41.41 H new ATOM 362 N ILE A 26 -9.919 2.370 16.427 1.00 52.11 N ATOM 363 CA ILE A 26 -10.348 2.850 17.730 1.00 45.34 C ATOM 364 C ILE A 26 -11.335 1.852 18.337 1.00 22.21 C ATOM 365 O ILE A 26 -11.106 1.333 19.429 1.00 52.32 O ATOM 366 CB ILE A 26 -10.900 4.273 17.621 1.00 31.01 C ATOM 367 CG1 ILE A 26 -9.811 5.252 17.178 1.00 62.11 C ATOM 368 CG2 ILE A 26 -11.561 4.706 18.931 1.00 31.23 C ATOM 369 CD1 ILE A 26 -8.962 5.703 18.368 1.00 23.10 C ATOM 0 H ILE A 26 -10.090 3.017 15.657 1.00 52.11 H new ATOM 0 HA ILE A 26 -9.499 2.913 18.411 1.00 45.34 H new ATOM 0 HB ILE A 26 -11.672 4.281 16.852 1.00 31.01 H new ATOM 0 HG12 ILE A 26 -9.174 4.779 16.431 1.00 62.11 H new ATOM 0 HG13 ILE A 26 -10.269 6.120 16.703 1.00 62.11 H new ATOM 0 HG21 ILE A 26 -11.945 5.721 18.827 1.00 31.23 H new ATOM 0 HG22 ILE A 26 -12.383 4.029 19.165 1.00 31.23 H new ATOM 0 HG23 ILE A 26 -10.827 4.677 19.736 1.00 31.23 H new ATOM 0 HD11 ILE A 26 -8.196 6.398 18.025 1.00 23.10 H new ATOM 0 HD12 ILE A 26 -9.598 6.197 19.102 1.00 23.10 H new ATOM 0 HD13 ILE A 26 -8.486 4.835 18.825 1.00 23.10 H new ATOM 381 N ALA A 27 -12.412 1.612 17.603 1.00 3.33 N ATOM 382 CA ALA A 27 -13.435 0.685 18.056 1.00 2.11 C ATOM 383 C ALA A 27 -12.773 -0.622 18.498 1.00 10.44 C ATOM 384 O ALA A 27 -13.032 -1.112 19.596 1.00 22.04 O ATOM 385 CB ALA A 27 -14.460 0.471 16.941 1.00 42.14 C ATOM 0 H ALA A 27 -12.598 2.044 16.698 1.00 3.33 H new ATOM 0 HA ALA A 27 -13.968 1.092 18.915 1.00 2.11 H new ATOM 0 HB1 ALA A 27 -15.227 -0.224 17.281 1.00 42.14 H new ATOM 0 HB2 ALA A 27 -14.922 1.424 16.684 1.00 42.14 H new ATOM 0 HB3 ALA A 27 -13.962 0.061 16.063 1.00 42.14 H new ATOM 391 N GLU A 28 -11.932 -1.148 17.621 1.00 63.22 N ATOM 392 CA GLU A 28 -11.231 -2.388 17.907 1.00 22.40 C ATOM 393 C GLU A 28 -10.565 -2.317 19.283 1.00 41.43 C ATOM 394 O GLU A 28 -10.864 -3.121 20.164 1.00 53.21 O ATOM 395 CB GLU A 28 -10.204 -2.702 16.817 1.00 74.42 C ATOM 396 CG GLU A 28 -10.895 -3.109 15.514 1.00 75.41 C ATOM 397 CD GLU A 28 -10.195 -4.309 14.873 1.00 45.10 C ATOM 398 OE1 GLU A 28 -9.023 -4.578 15.177 1.00 1.35 O ATOM 399 OE2 GLU A 28 -10.911 -4.974 14.031 1.00 14.42 O ATOM 0 H GLU A 28 -11.720 -0.738 16.711 1.00 63.22 H new ATOM 0 HA GLU A 28 -11.959 -3.199 17.919 1.00 22.40 H new ATOM 0 HB2 GLU A 28 -9.575 -1.829 16.642 1.00 74.42 H new ATOM 0 HB3 GLU A 28 -9.548 -3.506 17.151 1.00 74.42 H new ATOM 0 HG2 GLU A 28 -11.938 -3.356 15.713 1.00 75.41 H new ATOM 0 HG3 GLU A 28 -10.893 -2.269 14.820 1.00 75.41 H new ATOM 407 N ALA A 29 -9.674 -1.346 19.424 1.00 52.14 N ATOM 408 CA ALA A 29 -8.963 -1.159 20.677 1.00 15.41 C ATOM 409 C ALA A 29 -9.967 -1.159 21.832 1.00 23.43 C ATOM 410 O ALA A 29 -9.881 -1.993 22.733 1.00 53.12 O ATOM 411 CB ALA A 29 -8.148 0.135 20.614 1.00 73.54 C ATOM 0 H ALA A 29 -9.429 -0.681 18.691 1.00 52.14 H new ATOM 0 HA ALA A 29 -8.263 -1.977 20.847 1.00 15.41 H new ATOM 0 HB1 ALA A 29 -7.615 0.275 21.554 1.00 73.54 H new ATOM 0 HB2 ALA A 29 -7.431 0.074 19.796 1.00 73.54 H new ATOM 0 HB3 ALA A 29 -8.817 0.979 20.447 1.00 73.54 H new ATOM 417 N MET A 30 -10.894 -0.216 21.769 1.00 54.42 N ATOM 418 CA MET A 30 -11.913 -0.097 22.798 1.00 1.13 C ATOM 419 C MET A 30 -12.405 -1.475 23.244 1.00 32.22 C ATOM 420 O MET A 30 -12.419 -1.778 24.436 1.00 3.34 O ATOM 421 CB MET A 30 -13.091 0.717 22.259 1.00 33.44 C ATOM 422 CG MET A 30 -12.685 2.171 22.010 1.00 74.41 C ATOM 423 SD MET A 30 -14.062 3.255 22.349 1.00 43.41 S ATOM 424 CE MET A 30 -13.245 4.490 23.347 1.00 31.51 C ATOM 0 H MET A 30 -10.961 0.474 21.021 1.00 54.42 H new ATOM 0 HA MET A 30 -11.476 0.408 23.659 1.00 1.13 H new ATOM 0 HB2 MET A 30 -13.451 0.272 21.331 1.00 33.44 H new ATOM 0 HB3 MET A 30 -13.917 0.683 22.970 1.00 33.44 H new ATOM 0 HG2 MET A 30 -11.839 2.435 22.644 1.00 74.41 H new ATOM 0 HG3 MET A 30 -12.360 2.295 20.977 1.00 74.41 H new ATOM 0 HE1 MET A 30 -13.966 5.250 23.647 1.00 31.51 H new ATOM 0 HE2 MET A 30 -12.823 4.019 24.235 1.00 31.51 H new ATOM 0 HE3 MET A 30 -12.447 4.955 22.769 1.00 31.51 H new ATOM 434 N ALA A 31 -12.798 -2.274 22.263 1.00 64.12 N ATOM 435 CA ALA A 31 -13.289 -3.613 22.539 1.00 34.21 C ATOM 436 C ALA A 31 -12.106 -4.535 22.839 1.00 45.13 C ATOM 437 O ALA A 31 -11.729 -5.358 22.006 1.00 32.41 O ATOM 438 CB ALA A 31 -14.126 -4.104 21.356 1.00 61.21 C ATOM 0 H ALA A 31 -12.786 -2.019 21.275 1.00 64.12 H new ATOM 0 HA ALA A 31 -13.935 -3.611 23.417 1.00 34.21 H new ATOM 0 HB1 ALA A 31 -14.494 -5.109 21.563 1.00 61.21 H new ATOM 0 HB2 ALA A 31 -14.971 -3.432 21.204 1.00 61.21 H new ATOM 0 HB3 ALA A 31 -13.510 -4.122 20.457 1.00 61.21 H new ATOM 444 N LYS A 32 -11.551 -4.365 24.030 1.00 33.20 N ATOM 445 CA LYS A 32 -10.418 -5.172 24.450 1.00 42.42 C ATOM 446 C LYS A 32 -10.918 -6.535 24.931 1.00 22.13 C ATOM 447 O LYS A 32 -11.272 -6.694 26.099 1.00 43.34 O ATOM 448 CB LYS A 32 -9.582 -4.421 25.489 1.00 61.33 C ATOM 449 CG LYS A 32 -8.295 -3.875 24.866 1.00 31.34 C ATOM 450 CD LYS A 32 -7.478 -3.092 25.896 1.00 63.22 C ATOM 451 CE LYS A 32 -7.315 -1.632 25.470 1.00 44.30 C ATOM 452 NZ LYS A 32 -8.315 -0.779 26.149 1.00 14.15 N ATOM 0 H LYS A 32 -11.865 -3.680 24.718 1.00 33.20 H new ATOM 0 HA LYS A 32 -9.749 -5.357 23.609 1.00 42.42 H new ATOM 0 HB2 LYS A 32 -10.165 -3.600 25.906 1.00 61.33 H new ATOM 0 HB3 LYS A 32 -9.336 -5.089 26.315 1.00 61.33 H new ATOM 0 HG2 LYS A 32 -7.699 -4.699 24.473 1.00 31.34 H new ATOM 0 HG3 LYS A 32 -8.540 -3.229 24.023 1.00 31.34 H new ATOM 0 HD2 LYS A 32 -7.970 -3.138 26.867 1.00 63.22 H new ATOM 0 HD3 LYS A 32 -6.497 -3.552 26.013 1.00 63.22 H new ATOM 0 HE2 LYS A 32 -6.310 -1.287 25.712 1.00 44.30 H new ATOM 0 HE3 LYS A 32 -7.430 -1.547 24.389 1.00 44.30 H new ATOM 0 HZ1 LYS A 32 -8.190 0.209 25.848 1.00 14.15 H new ATOM 0 HZ2 LYS A 32 -9.272 -1.099 25.898 1.00 14.15 H new ATOM 0 HZ3 LYS A 32 -8.187 -0.846 27.179 1.00 14.15 H new ATOM 465 N GLY A 33 -10.931 -7.485 24.007 1.00 11.35 N ATOM 466 CA GLY A 33 -11.382 -8.830 24.323 1.00 0.50 C ATOM 467 C GLY A 33 -11.014 -9.808 23.205 1.00 2.45 C ATOM 468 O GLY A 33 -10.419 -10.853 23.462 1.00 61.21 O ATOM 0 H GLY A 33 -10.637 -7.350 23.040 1.00 11.35 H new ATOM 0 HA2 GLY A 33 -10.932 -9.158 25.260 1.00 0.50 H new ATOM 0 HA3 GLY A 33 -12.462 -8.830 24.470 1.00 0.50 H new TER 472 GLY A 33