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 Single : A 1 ARG N :NH3+ -105:sc=-0.00899 (180deg=-0.205) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.284 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 0.477 X(o=0.48,f=0) 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= 0.104 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 -5.810 10.956 -3.455 1.00 72.54 N ATOM 2 CA ARG A 1 -6.074 9.993 -2.399 1.00 4.20 C ATOM 3 C ARG A 1 -5.516 10.500 -1.068 1.00 4.43 C ATOM 4 O ARG A 1 -4.800 9.779 -0.375 1.00 63.53 O ATOM 5 CB ARG A 1 -5.447 8.635 -2.722 1.00 53.24 C ATOM 6 CG ARG A 1 -6.241 7.911 -3.812 1.00 3.10 C ATOM 7 CD ARG A 1 -7.462 7.203 -3.222 1.00 51.21 C ATOM 8 NE ARG A 1 -8.604 7.300 -4.158 1.00 54.21 N ATOM 9 CZ ARG A 1 -9.884 7.032 -3.821 1.00 41.02 C ATOM 10 NH1 ARG A 1 -10.195 6.647 -2.565 1.00 54.33 N ATOM 11 NH2 ARG A 1 -10.826 7.151 -4.738 1.00 43.44 N ATOM 0 H1 ARG A 1 -6.688 11.461 -3.691 1.00 72.54 H new ATOM 0 H2 ARG A 1 -5.094 11.638 -3.132 1.00 72.54 H new ATOM 0 H3 ARG A 1 -5.459 10.459 -4.298 1.00 72.54 H new ATOM 0 HA ARG A 1 -7.155 9.873 -2.323 1.00 4.20 H new ATOM 0 HB2 ARG A 1 -4.417 8.774 -3.049 1.00 53.24 H new ATOM 0 HB3 ARG A 1 -5.415 8.021 -1.822 1.00 53.24 H new ATOM 0 HG2 ARG A 1 -6.562 8.626 -4.569 1.00 3.10 H new ATOM 0 HG3 ARG A 1 -5.601 7.184 -4.311 1.00 3.10 H new ATOM 0 HD2 ARG A 1 -7.228 6.156 -3.029 1.00 51.21 H new ATOM 0 HD3 ARG A 1 -7.726 7.653 -2.265 1.00 51.21 H new ATOM 0 HE ARG A 1 -8.412 7.587 -5.118 1.00 54.21 H new ATOM 0 HH11 ARG A 1 -9.461 6.557 -1.863 1.00 54.33 H new ATOM 0 HH12 ARG A 1 -11.164 6.446 -2.318 1.00 54.33 H new ATOM 0 HH21 ARG A 1 -10.582 7.442 -5.685 1.00 43.44 H new ATOM 0 HH22 ARG A 1 -11.798 6.952 -4.500 1.00 43.44 H new ATOM 24 N GLY A 2 -5.864 11.738 -0.750 1.00 14.34 N ATOM 25 CA GLY A 2 -5.407 12.350 0.486 1.00 14.55 C ATOM 26 C GLY A 2 -3.911 12.112 0.696 1.00 64.22 C ATOM 27 O GLY A 2 -3.474 11.828 1.810 1.00 65.10 O ATOM 0 H GLY A 2 -6.457 12.334 -1.327 1.00 14.34 H new ATOM 0 HA2 GLY A 2 -5.608 13.421 0.462 1.00 14.55 H new ATOM 0 HA3 GLY A 2 -5.966 11.940 1.327 1.00 14.55 H new ATOM 31 N LYS A 3 -3.166 12.236 -0.393 1.00 72.31 N ATOM 32 CA LYS A 3 -1.728 12.037 -0.343 1.00 24.01 C ATOM 33 C LYS A 3 -1.102 13.095 0.568 1.00 15.40 C ATOM 34 O LYS A 3 -1.584 14.225 0.635 1.00 55.12 O ATOM 35 CB LYS A 3 -1.140 12.016 -1.755 1.00 41.44 C ATOM 36 CG LYS A 3 -1.116 13.422 -2.360 1.00 32.22 C ATOM 37 CD LYS A 3 -1.965 13.486 -3.632 1.00 4.15 C ATOM 38 CE LYS A 3 -2.863 14.724 -3.629 1.00 14.21 C ATOM 39 NZ LYS A 3 -3.378 14.994 -4.990 1.00 74.40 N ATOM 0 H LYS A 3 -3.532 12.472 -1.315 1.00 72.31 H new ATOM 0 HA LYS A 3 -1.493 11.064 0.089 1.00 24.01 H new ATOM 0 HB2 LYS A 3 -0.128 11.612 -1.726 1.00 41.44 H new ATOM 0 HB3 LYS A 3 -1.730 11.354 -2.389 1.00 41.44 H new ATOM 0 HG2 LYS A 3 -1.490 14.142 -1.632 1.00 32.22 H new ATOM 0 HG3 LYS A 3 -0.089 13.706 -2.589 1.00 32.22 H new ATOM 0 HD2 LYS A 3 -1.315 13.506 -4.507 1.00 4.15 H new ATOM 0 HD3 LYS A 3 -2.578 12.588 -3.710 1.00 4.15 H new ATOM 0 HE2 LYS A 3 -3.696 14.575 -2.942 1.00 14.21 H new ATOM 0 HE3 LYS A 3 -2.302 15.586 -3.268 1.00 14.21 H new ATOM 0 HZ1 LYS A 3 -3.986 15.838 -4.970 1.00 74.40 H new ATOM 0 HZ2 LYS A 3 -2.580 15.157 -5.637 1.00 74.40 H new ATOM 0 HZ3 LYS A 3 -3.930 14.177 -5.321 1.00 74.40 H new ATOM 52 N TRP A 4 -0.039 12.692 1.247 1.00 45.22 N ATOM 53 CA TRP A 4 0.658 13.592 2.151 1.00 74.21 C ATOM 54 C TRP A 4 2.034 13.892 1.553 1.00 74.32 C ATOM 55 O TRP A 4 2.324 13.495 0.425 1.00 2.23 O ATOM 56 CB TRP A 4 0.734 13.002 3.560 1.00 21.33 C ATOM 57 CG TRP A 4 1.161 11.533 3.598 1.00 60.03 C ATOM 58 CD1 TRP A 4 0.473 10.463 3.177 1.00 32.24 C ATOM 59 CD2 TRP A 4 2.409 11.013 4.102 1.00 23.12 C ATOM 60 NE1 TRP A 4 1.183 9.296 3.373 1.00 30.32 N ATOM 61 CE2 TRP A 4 2.398 9.641 3.953 1.00 1.13 C ATOM 62 CE3 TRP A 4 3.511 11.680 4.665 1.00 25.24 C ATOM 63 CZ2 TRP A 4 3.462 8.819 4.344 1.00 71.14 C ATOM 64 CZ3 TRP A 4 4.567 10.844 5.050 1.00 34.13 C ATOM 65 CH2 TRP A 4 4.571 9.461 4.907 1.00 14.34 C ATOM 0 H TRP A 4 0.357 11.754 1.190 1.00 45.22 H new ATOM 0 HA TRP A 4 0.113 14.530 2.257 1.00 74.21 H new ATOM 0 HB2 TRP A 4 1.437 13.589 4.151 1.00 21.33 H new ATOM 0 HB3 TRP A 4 -0.242 13.098 4.036 1.00 21.33 H new ATOM 0 HD1 TRP A 4 -0.513 10.508 2.739 1.00 32.24 H new ATOM 0 HE1 TRP A 4 0.873 8.354 3.136 1.00 30.32 H new ATOM 0 HE3 TRP A 4 3.541 12.752 4.791 1.00 25.24 H new ATOM 0 HZ2 TRP A 4 3.429 7.747 4.218 1.00 71.14 H new ATOM 0 HZ3 TRP A 4 5.439 11.306 5.489 1.00 34.13 H new ATOM 0 HH2 TRP A 4 5.426 8.885 5.229 1.00 14.34 H new ATOM 76 N THR A 5 2.844 14.589 2.335 1.00 40.51 N ATOM 77 CA THR A 5 4.182 14.947 1.897 1.00 45.23 C ATOM 78 C THR A 5 5.171 14.837 3.059 1.00 64.32 C ATOM 79 O THR A 5 5.125 15.632 3.996 1.00 50.11 O ATOM 80 CB THR A 5 4.121 16.347 1.283 1.00 55.14 C ATOM 81 OG1 THR A 5 3.050 16.268 0.345 1.00 0.04 O ATOM 82 CG2 THR A 5 5.346 16.664 0.423 1.00 52.03 C ATOM 0 H THR A 5 2.600 14.916 3.270 1.00 40.51 H new ATOM 0 HA THR A 5 4.545 14.258 1.135 1.00 45.23 H new ATOM 0 HB THR A 5 4.034 17.088 2.078 1.00 55.14 H new ATOM 0 HG1 THR A 5 2.939 17.135 -0.099 1.00 0.04 H new ATOM 0 HG21 THR A 5 5.252 17.669 0.012 1.00 52.03 H new ATOM 0 HG22 THR A 5 6.246 16.606 1.036 1.00 52.03 H new ATOM 0 HG23 THR A 5 5.415 15.943 -0.392 1.00 52.03 H new ATOM 90 N TYR A 6 6.043 13.844 2.960 1.00 61.14 N ATOM 91 CA TYR A 6 7.042 13.619 3.991 1.00 73.11 C ATOM 92 C TYR A 6 8.334 14.376 3.678 1.00 54.53 C ATOM 93 O TYR A 6 8.738 15.260 4.432 1.00 32.11 O ATOM 94 CB TYR A 6 7.330 12.116 3.978 1.00 12.43 C ATOM 95 CG TYR A 6 7.982 11.597 5.261 1.00 13.13 C ATOM 96 CD1 TYR A 6 7.451 11.934 6.490 1.00 3.02 C ATOM 97 CD2 TYR A 6 9.100 10.792 5.190 1.00 61.31 C ATOM 98 CE1 TYR A 6 8.065 11.445 7.698 1.00 51.23 C ATOM 99 CE2 TYR A 6 9.714 10.303 6.397 1.00 33.15 C ATOM 100 CZ TYR A 6 9.166 10.654 7.592 1.00 72.32 C ATOM 101 OH TYR A 6 9.745 10.192 8.732 1.00 2.13 O ATOM 0 H TYR A 6 6.078 13.186 2.181 1.00 61.14 H new ATOM 0 HA TYR A 6 6.680 13.968 4.958 1.00 73.11 H new ATOM 0 HB2 TYR A 6 6.396 11.579 3.814 1.00 12.43 H new ATOM 0 HB3 TYR A 6 7.981 11.888 3.134 1.00 12.43 H new ATOM 0 HD1 TYR A 6 6.576 12.564 6.546 1.00 3.02 H new ATOM 0 HD2 TYR A 6 9.515 10.528 4.228 1.00 61.31 H new ATOM 0 HE1 TYR A 6 7.660 11.701 8.666 1.00 51.23 H new ATOM 0 HE2 TYR A 6 10.590 9.672 6.355 1.00 33.15 H new ATOM 0 HH TYR A 6 10.521 9.639 8.504 1.00 2.13 H new ATOM 111 N ASN A 7 8.946 14.003 2.564 1.00 53.04 N ATOM 112 CA ASN A 7 10.184 14.636 2.141 1.00 15.24 C ATOM 113 C ASN A 7 10.035 15.124 0.699 1.00 44.31 C ATOM 114 O ASN A 7 10.866 14.814 -0.153 1.00 43.54 O ATOM 115 CB ASN A 7 11.351 13.649 2.189 1.00 62.12 C ATOM 116 CG ASN A 7 12.668 14.370 2.483 1.00 12.52 C ATOM 117 OD1 ASN A 7 13.149 14.406 3.604 1.00 63.43 O ATOM 118 ND2 ASN A 7 13.221 14.943 1.418 1.00 62.53 N ATOM 0 H ASN A 7 8.608 13.270 1.941 1.00 53.04 H new ATOM 0 HA ASN A 7 10.387 15.467 2.817 1.00 15.24 H new ATOM 0 HB2 ASN A 7 11.165 12.897 2.956 1.00 62.12 H new ATOM 0 HB3 ASN A 7 11.425 13.122 1.238 1.00 62.12 H new ATOM 0 HD21 ASN A 7 14.101 15.451 1.511 1.00 62.53 H new ATOM 0 HD22 ASN A 7 12.765 14.875 0.508 1.00 62.53 H new ATOM 125 N GLY A 8 8.971 15.880 0.470 1.00 62.41 N ATOM 126 CA GLY A 8 8.703 16.414 -0.855 1.00 25.53 C ATOM 127 C GLY A 8 8.353 15.294 -1.837 1.00 34.13 C ATOM 128 O GLY A 8 8.580 15.424 -3.039 1.00 34.24 O ATOM 0 H GLY A 8 8.284 16.135 1.180 1.00 62.41 H new ATOM 0 HA2 GLY A 8 7.881 17.128 -0.804 1.00 25.53 H new ATOM 0 HA3 GLY A 8 9.576 16.959 -1.215 1.00 25.53 H new ATOM 132 N ILE A 9 7.805 14.219 -1.288 1.00 51.42 N ATOM 133 CA ILE A 9 7.421 13.078 -2.101 1.00 35.22 C ATOM 134 C ILE A 9 5.978 12.686 -1.773 1.00 3.32 C ATOM 135 O ILE A 9 5.656 12.400 -0.621 1.00 33.40 O ATOM 136 CB ILE A 9 8.423 11.935 -1.927 1.00 74.32 C ATOM 137 CG1 ILE A 9 7.732 10.576 -2.058 1.00 22.42 C ATOM 138 CG2 ILE A 9 9.182 12.067 -0.605 1.00 52.34 C ATOM 139 CD1 ILE A 9 6.994 10.462 -3.393 1.00 61.32 C ATOM 0 H ILE A 9 7.618 14.115 -0.291 1.00 51.42 H new ATOM 0 HA ILE A 9 7.449 13.338 -3.159 1.00 35.22 H new ATOM 0 HB ILE A 9 9.159 12.001 -2.728 1.00 74.32 H new ATOM 0 HG12 ILE A 9 8.471 9.779 -1.978 1.00 22.42 H new ATOM 0 HG13 ILE A 9 7.028 10.441 -1.237 1.00 22.42 H new ATOM 0 HG21 ILE A 9 9.888 11.242 -0.507 1.00 52.34 H new ATOM 0 HG22 ILE A 9 9.725 13.012 -0.590 1.00 52.34 H new ATOM 0 HG23 ILE A 9 8.475 12.041 0.224 1.00 52.34 H new ATOM 0 HD11 ILE A 9 6.512 9.487 -3.460 1.00 61.32 H new ATOM 0 HD12 ILE A 9 6.239 11.245 -3.459 1.00 61.32 H new ATOM 0 HD13 ILE A 9 7.705 10.573 -4.212 1.00 61.32 H new ATOM 151 N THR A 10 5.149 12.687 -2.806 1.00 61.12 N ATOM 152 CA THR A 10 3.749 12.335 -2.642 1.00 52.43 C ATOM 153 C THR A 10 3.587 10.816 -2.559 1.00 15.45 C ATOM 154 O THR A 10 3.821 10.109 -3.537 1.00 25.54 O ATOM 155 CB THR A 10 2.965 12.968 -3.794 1.00 73.40 C ATOM 156 OG1 THR A 10 2.420 14.158 -3.231 1.00 61.00 O ATOM 157 CG2 THR A 10 1.736 12.145 -4.187 1.00 12.22 C ATOM 0 H THR A 10 5.420 12.926 -3.760 1.00 61.12 H new ATOM 0 HA THR A 10 3.350 12.724 -1.705 1.00 52.43 H new ATOM 0 HB THR A 10 3.619 13.081 -4.659 1.00 73.40 H new ATOM 0 HG1 THR A 10 1.897 14.632 -3.911 1.00 61.00 H new ATOM 0 HG21 THR A 10 1.216 12.638 -5.008 1.00 12.22 H new ATOM 0 HG22 THR A 10 2.050 11.150 -4.502 1.00 12.22 H new ATOM 0 HG23 THR A 10 1.066 12.061 -3.331 1.00 12.22 H new ATOM 165 N TYR A 11 3.186 10.360 -1.381 1.00 10.31 N ATOM 166 CA TYR A 11 2.990 8.938 -1.157 1.00 14.25 C ATOM 167 C TYR A 11 1.569 8.514 -1.535 1.00 11.42 C ATOM 168 O TYR A 11 0.651 9.333 -1.529 1.00 12.02 O ATOM 169 CB TYR A 11 3.193 8.716 0.343 1.00 31.15 C ATOM 170 CG TYR A 11 4.648 8.466 0.744 1.00 43.22 C ATOM 171 CD1 TYR A 11 5.625 9.379 0.399 1.00 21.44 C ATOM 172 CD2 TYR A 11 4.985 7.329 1.449 1.00 34.22 C ATOM 173 CE1 TYR A 11 6.995 9.144 0.776 1.00 31.42 C ATOM 174 CE2 TYR A 11 6.354 7.094 1.826 1.00 24.20 C ATOM 175 CZ TYR A 11 7.292 8.013 1.471 1.00 71.10 C ATOM 176 OH TYR A 11 8.586 7.791 1.827 1.00 74.02 O ATOM 0 H TYR A 11 2.992 10.950 -0.572 1.00 10.31 H new ATOM 0 HA TYR A 11 3.683 8.355 -1.764 1.00 14.25 H new ATOM 0 HB2 TYR A 11 2.823 9.588 0.882 1.00 31.15 H new ATOM 0 HB3 TYR A 11 2.589 7.866 0.659 1.00 31.15 H new ATOM 0 HD1 TYR A 11 5.362 10.269 -0.153 1.00 21.44 H new ATOM 0 HD2 TYR A 11 4.221 6.615 1.718 1.00 34.22 H new ATOM 0 HE1 TYR A 11 7.769 9.850 0.513 1.00 31.42 H new ATOM 0 HE2 TYR A 11 6.630 6.208 2.378 1.00 24.20 H new ATOM 0 HH TYR A 11 8.649 6.946 2.319 1.00 74.02 H new ATOM 186 N GLU A 12 1.432 7.236 -1.855 1.00 3.11 N ATOM 187 CA GLU A 12 0.139 6.694 -2.235 1.00 60.31 C ATOM 188 C GLU A 12 -0.325 5.658 -1.209 1.00 1.23 C ATOM 189 O GLU A 12 -1.416 5.775 -0.654 1.00 35.11 O ATOM 190 CB GLU A 12 0.189 6.089 -3.640 1.00 5.14 C ATOM 191 CG GLU A 12 -0.539 4.744 -3.684 1.00 52.42 C ATOM 192 CD GLU A 12 -0.809 4.315 -5.128 1.00 34.14 C ATOM 193 OE1 GLU A 12 -1.670 4.903 -5.799 1.00 15.14 O ATOM 194 OE2 GLU A 12 -0.087 3.333 -5.549 1.00 23.24 O ATOM 0 H GLU A 12 2.196 6.560 -1.859 1.00 3.11 H new ATOM 0 HA GLU A 12 -0.584 7.510 -2.252 1.00 60.31 H new ATOM 0 HB2 GLU A 12 -0.267 6.777 -4.352 1.00 5.14 H new ATOM 0 HB3 GLU A 12 1.227 5.955 -3.945 1.00 5.14 H new ATOM 0 HG2 GLU A 12 0.060 3.985 -3.181 1.00 52.42 H new ATOM 0 HG3 GLU A 12 -1.481 4.818 -3.140 1.00 52.42 H new ATOM 202 N GLY A 13 0.528 4.668 -0.987 1.00 54.52 N ATOM 203 CA GLY A 13 0.219 3.613 -0.037 1.00 53.23 C ATOM 204 C GLY A 13 -1.261 3.231 -0.104 1.00 15.40 C ATOM 205 O GLY A 13 -1.962 3.269 0.906 1.00 10.14 O ATOM 0 H GLY A 13 1.433 4.575 -1.449 1.00 54.52 H new ATOM 0 HA2 GLY A 13 0.834 2.738 -0.247 1.00 53.23 H new ATOM 0 HA3 GLY A 13 0.468 3.943 0.972 1.00 53.23 H new ATOM 209 N GLY A 14 -1.694 2.873 -1.304 1.00 23.41 N ATOM 210 CA GLY A 14 -3.078 2.484 -1.516 1.00 2.34 C ATOM 211 C GLY A 14 -4.023 3.337 -0.666 1.00 44.24 C ATOM 212 O GLY A 14 -4.731 2.816 0.194 1.00 51.15 O ATOM 0 H GLY A 14 -1.110 2.844 -2.140 1.00 23.41 H new ATOM 0 HA2 GLY A 14 -3.333 2.593 -2.570 1.00 2.34 H new ATOM 0 HA3 GLY A 14 -3.206 1.431 -1.264 1.00 2.34 H new ATOM 216 N GLY A 15 -4.002 4.634 -0.937 1.00 73.03 N ATOM 217 CA GLY A 15 -4.848 5.564 -0.209 1.00 13.01 C ATOM 218 C GLY A 15 -4.034 6.362 0.812 1.00 71.13 C ATOM 219 O GLY A 15 -3.105 7.079 0.445 1.00 4.42 O ATOM 0 H GLY A 15 -3.412 5.062 -1.651 1.00 73.03 H new ATOM 0 HA2 GLY A 15 -5.330 6.247 -0.909 1.00 13.01 H new ATOM 0 HA3 GLY A 15 -5.641 5.017 0.301 1.00 13.01 H new ATOM 223 N GLY A 16 -4.413 6.210 2.072 1.00 20.01 N ATOM 224 CA GLY A 16 -3.730 6.907 3.148 1.00 3.42 C ATOM 225 C GLY A 16 -4.701 7.259 4.277 1.00 3.50 C ATOM 226 O GLY A 16 -5.843 6.803 4.283 1.00 50.31 O ATOM 0 H GLY A 16 -5.185 5.614 2.372 1.00 20.01 H new ATOM 0 HA2 GLY A 16 -2.925 6.283 3.537 1.00 3.42 H new ATOM 0 HA3 GLY A 16 -3.270 7.817 2.762 1.00 3.42 H new ATOM 230 N SER A 17 -4.211 8.068 5.205 1.00 23.13 N ATOM 231 CA SER A 17 -5.021 8.486 6.337 1.00 41.44 C ATOM 232 C SER A 17 -6.411 8.907 5.857 1.00 15.31 C ATOM 233 O SER A 17 -7.364 8.914 6.635 1.00 55.32 O ATOM 234 CB SER A 17 -4.353 9.633 7.098 1.00 24.45 C ATOM 235 OG SER A 17 -3.195 10.118 6.424 1.00 10.42 O ATOM 0 H SER A 17 -3.263 8.445 5.196 1.00 23.13 H new ATOM 0 HA SER A 17 -5.119 7.641 7.019 1.00 41.44 H new ATOM 0 HB2 SER A 17 -5.066 10.447 7.225 1.00 24.45 H new ATOM 0 HB3 SER A 17 -4.076 9.293 8.096 1.00 24.45 H new ATOM 0 HG SER A 17 -2.799 10.850 6.941 1.00 10.42 H new ATOM 241 N ALA A 18 -6.484 9.248 4.579 1.00 45.12 N ATOM 242 CA ALA A 18 -7.742 9.669 3.986 1.00 3.33 C ATOM 243 C ALA A 18 -8.803 8.596 4.237 1.00 10.21 C ATOM 244 O ALA A 18 -8.968 7.681 3.432 1.00 40.00 O ATOM 245 CB ALA A 18 -7.536 9.949 2.496 1.00 31.02 C ATOM 0 H ALA A 18 -5.691 9.241 3.937 1.00 45.12 H new ATOM 0 HA ALA A 18 -8.093 10.593 4.445 1.00 3.33 H new ATOM 0 HB1 ALA A 18 -8.480 10.265 2.051 1.00 31.02 H new ATOM 0 HB2 ALA A 18 -6.795 10.739 2.373 1.00 31.02 H new ATOM 0 HB3 ALA A 18 -7.187 9.043 2.000 1.00 31.02 H new ATOM 251 N ALA A 19 -9.495 8.744 5.357 1.00 13.31 N ATOM 252 CA ALA A 19 -10.536 7.799 5.724 1.00 12.20 C ATOM 253 C ALA A 19 -9.891 6.505 6.223 1.00 21.22 C ATOM 254 O ALA A 19 -10.434 5.419 6.025 1.00 54.43 O ATOM 255 CB ALA A 19 -11.460 7.566 4.527 1.00 43.34 C ATOM 0 H ALA A 19 -9.355 9.504 6.023 1.00 13.31 H new ATOM 0 HA ALA A 19 -11.147 8.197 6.534 1.00 12.20 H new ATOM 0 HB1 ALA A 19 -12.241 6.857 4.803 1.00 43.34 H new ATOM 0 HB2 ALA A 19 -11.916 8.510 4.230 1.00 43.34 H new ATOM 0 HB3 ALA A 19 -10.883 7.164 3.694 1.00 43.34 H new ATOM 261 N GLU A 20 -8.741 6.663 6.861 1.00 24.44 N ATOM 262 CA GLU A 20 -8.016 5.520 7.390 1.00 25.15 C ATOM 263 C GLU A 20 -7.541 5.806 8.817 1.00 40.44 C ATOM 264 O GLU A 20 -7.671 4.960 9.700 1.00 63.15 O ATOM 265 CB GLU A 20 -6.839 5.150 6.485 1.00 0.11 C ATOM 266 CG GLU A 20 -7.329 4.527 5.176 1.00 21.14 C ATOM 267 CD GLU A 20 -6.411 3.385 4.736 1.00 71.32 C ATOM 268 OE1 GLU A 20 -5.704 3.512 3.725 1.00 2.44 O ATOM 269 OE2 GLU A 20 -6.449 2.335 5.485 1.00 4.31 O ATOM 0 H GLU A 20 -8.293 7.565 7.024 1.00 24.44 H new ATOM 0 HA GLU A 20 -8.693 4.667 7.417 1.00 25.15 H new ATOM 0 HB2 GLU A 20 -6.248 6.040 6.269 1.00 0.11 H new ATOM 0 HB3 GLU A 20 -6.184 4.449 7.003 1.00 0.11 H new ATOM 0 HG2 GLU A 20 -8.345 4.153 5.305 1.00 21.14 H new ATOM 0 HG3 GLU A 20 -7.366 5.289 4.398 1.00 21.14 H new ATOM 277 N ALA A 21 -7.001 7.003 8.997 1.00 31.34 N ATOM 278 CA ALA A 21 -6.507 7.411 10.301 1.00 4.32 C ATOM 279 C ALA A 21 -7.554 7.081 11.366 1.00 75.42 C ATOM 280 O ALA A 21 -7.330 6.222 12.218 1.00 44.42 O ATOM 281 CB ALA A 21 -6.156 8.900 10.271 1.00 50.22 C ATOM 0 H ALA A 21 -6.895 7.702 8.262 1.00 31.34 H new ATOM 0 HA ALA A 21 -5.598 6.866 10.554 1.00 4.32 H new ATOM 0 HB1 ALA A 21 -5.785 9.206 11.249 1.00 50.22 H new ATOM 0 HB2 ALA A 21 -5.387 9.077 9.520 1.00 50.22 H new ATOM 0 HB3 ALA A 21 -7.046 9.479 10.023 1.00 50.22 H new ATOM 287 N TYR A 22 -8.677 7.779 11.282 1.00 12.13 N ATOM 288 CA TYR A 22 -9.761 7.571 12.228 1.00 65.50 C ATOM 289 C TYR A 22 -10.118 6.087 12.333 1.00 34.42 C ATOM 290 O TYR A 22 -10.336 5.573 13.430 1.00 52.25 O ATOM 291 CB TYR A 22 -10.962 8.334 11.668 1.00 51.21 C ATOM 292 CG TYR A 22 -11.827 7.515 10.708 1.00 53.41 C ATOM 293 CD1 TYR A 22 -12.610 6.487 11.191 1.00 35.11 C ATOM 294 CD2 TYR A 22 -11.825 7.805 9.358 1.00 4.24 C ATOM 295 CE1 TYR A 22 -13.425 5.716 10.288 1.00 42.25 C ATOM 296 CE2 TYR A 22 -12.639 7.034 8.455 1.00 41.52 C ATOM 297 CZ TYR A 22 -13.399 6.028 8.964 1.00 42.00 C ATOM 298 OH TYR A 22 -14.168 5.300 8.111 1.00 41.14 O ATOM 0 H TYR A 22 -8.860 8.489 10.573 1.00 12.13 H new ATOM 0 HA TYR A 22 -9.475 7.915 13.222 1.00 65.50 H new ATOM 0 HB2 TYR A 22 -11.581 8.675 12.497 1.00 51.21 H new ATOM 0 HB3 TYR A 22 -10.605 9.224 11.150 1.00 51.21 H new ATOM 0 HD1 TYR A 22 -12.612 6.260 12.247 1.00 35.11 H new ATOM 0 HD2 TYR A 22 -11.213 8.610 8.980 1.00 4.24 H new ATOM 0 HE1 TYR A 22 -14.043 4.909 10.653 1.00 42.25 H new ATOM 0 HE2 TYR A 22 -12.646 7.250 7.397 1.00 41.52 H new ATOM 0 HH TYR A 22 -14.050 5.635 7.198 1.00 41.14 H new ATOM 308 N ALA A 23 -10.168 5.439 11.178 1.00 10.43 N ATOM 309 CA ALA A 23 -10.496 4.025 11.127 1.00 63.33 C ATOM 310 C ALA A 23 -9.609 3.264 12.114 1.00 30.25 C ATOM 311 O ALA A 23 -10.106 2.491 12.932 1.00 0.03 O ATOM 312 CB ALA A 23 -10.340 3.516 9.692 1.00 2.40 C ATOM 0 H ALA A 23 -9.987 5.868 10.270 1.00 10.43 H new ATOM 0 HA ALA A 23 -11.533 3.861 11.421 1.00 63.33 H new ATOM 0 HB1 ALA A 23 -10.586 2.455 9.654 1.00 2.40 H new ATOM 0 HB2 ALA A 23 -11.012 4.068 9.035 1.00 2.40 H new ATOM 0 HB3 ALA A 23 -9.311 3.662 9.364 1.00 2.40 H new ATOM 318 N LYS A 24 -8.312 3.509 12.006 1.00 4.20 N ATOM 319 CA LYS A 24 -7.351 2.857 12.880 1.00 60.14 C ATOM 320 C LYS A 24 -7.807 3.005 14.333 1.00 70.45 C ATOM 321 O LYS A 24 -7.686 2.070 15.123 1.00 60.00 O ATOM 322 CB LYS A 24 -5.941 3.392 12.620 1.00 32.21 C ATOM 323 CG LYS A 24 -4.970 2.251 12.310 1.00 72.30 C ATOM 324 CD LYS A 24 -3.523 2.748 12.308 1.00 31.51 C ATOM 325 CE LYS A 24 -2.564 1.641 11.865 1.00 31.31 C ATOM 326 NZ LYS A 24 -2.148 1.847 10.460 1.00 53.12 N ATOM 0 H LYS A 24 -7.903 4.150 11.326 1.00 4.20 H new ATOM 0 HA LYS A 24 -7.306 1.789 12.667 1.00 60.14 H new ATOM 0 HB2 LYS A 24 -5.962 4.093 11.786 1.00 32.21 H new ATOM 0 HB3 LYS A 24 -5.591 3.945 13.492 1.00 32.21 H new ATOM 0 HG2 LYS A 24 -5.085 1.459 13.050 1.00 72.30 H new ATOM 0 HG3 LYS A 24 -5.211 1.817 11.339 1.00 72.30 H new ATOM 0 HD2 LYS A 24 -3.430 3.604 11.640 1.00 31.51 H new ATOM 0 HD3 LYS A 24 -3.251 3.092 13.306 1.00 31.51 H new ATOM 0 HE2 LYS A 24 -1.687 1.631 12.512 1.00 31.31 H new ATOM 0 HE3 LYS A 24 -3.048 0.670 11.969 1.00 31.31 H new ATOM 0 HZ1 LYS A 24 -1.498 1.087 10.176 1.00 53.12 H new ATOM 0 HZ2 LYS A 24 -2.986 1.834 9.844 1.00 53.12 H new ATOM 0 HZ3 LYS A 24 -1.668 2.765 10.371 1.00 53.12 H new ATOM 339 N ARG A 25 -8.322 4.186 14.640 1.00 22.14 N ATOM 340 CA ARG A 25 -8.797 4.468 15.984 1.00 4.15 C ATOM 341 C ARG A 25 -10.095 3.707 16.259 1.00 14.52 C ATOM 342 O ARG A 25 -10.320 3.237 17.374 1.00 43.35 O ATOM 343 CB ARG A 25 -9.040 5.966 16.179 1.00 22.05 C ATOM 344 CG ARG A 25 -7.717 6.730 16.260 1.00 2.32 C ATOM 345 CD ARG A 25 -7.107 6.625 17.660 1.00 52.14 C ATOM 346 NE ARG A 25 -7.629 7.709 18.522 1.00 71.13 N ATOM 347 CZ ARG A 25 -7.007 8.159 19.632 1.00 44.22 C ATOM 348 NH1 ARG A 25 -5.832 7.622 20.024 1.00 31.44 N ATOM 349 NH2 ARG A 25 -7.564 9.133 20.328 1.00 65.14 N ATOM 0 H ARG A 25 -8.421 4.959 13.982 1.00 22.14 H new ATOM 0 HA ARG A 25 -8.027 4.143 16.683 1.00 4.15 H new ATOM 0 HB2 ARG A 25 -9.637 6.352 15.353 1.00 22.05 H new ATOM 0 HB3 ARG A 25 -9.615 6.129 17.091 1.00 22.05 H new ATOM 0 HG2 ARG A 25 -7.018 6.332 15.524 1.00 2.32 H new ATOM 0 HG3 ARG A 25 -7.882 7.778 16.009 1.00 2.32 H new ATOM 0 HD2 ARG A 25 -7.344 5.655 18.097 1.00 52.14 H new ATOM 0 HD3 ARG A 25 -6.021 6.690 17.598 1.00 52.14 H new ATOM 0 HE ARG A 25 -8.514 8.143 18.261 1.00 71.13 H new ATOM 0 HH11 ARG A 25 -5.408 6.871 19.480 1.00 31.44 H new ATOM 0 HH12 ARG A 25 -5.368 7.968 20.864 1.00 31.44 H new ATOM 0 HH21 ARG A 25 -8.451 9.534 20.024 1.00 65.14 H new ATOM 0 HH22 ARG A 25 -7.107 9.485 21.169 1.00 65.14 H new ATOM 362 N ILE A 26 -10.917 3.610 15.224 1.00 0.24 N ATOM 363 CA ILE A 26 -12.187 2.915 15.340 1.00 35.33 C ATOM 364 C ILE A 26 -11.945 1.508 15.890 1.00 34.44 C ATOM 365 O ILE A 26 -12.453 1.158 16.955 1.00 62.42 O ATOM 366 CB ILE A 26 -12.932 2.933 14.004 1.00 71.21 C ATOM 367 CG1 ILE A 26 -13.245 4.366 13.570 1.00 42.31 C ATOM 368 CG2 ILE A 26 -14.191 2.065 14.066 1.00 42.12 C ATOM 369 CD1 ILE A 26 -14.538 4.866 14.218 1.00 25.23 C ATOM 0 H ILE A 26 -10.728 4.001 14.301 1.00 0.24 H new ATOM 0 HA ILE A 26 -12.838 3.427 16.048 1.00 35.33 H new ATOM 0 HB ILE A 26 -12.281 2.501 13.244 1.00 71.21 H new ATOM 0 HG12 ILE A 26 -12.419 5.022 13.845 1.00 42.31 H new ATOM 0 HG13 ILE A 26 -13.338 4.409 12.485 1.00 42.31 H new ATOM 0 HG21 ILE A 26 -14.702 2.095 13.104 1.00 42.12 H new ATOM 0 HG22 ILE A 26 -13.913 1.037 14.297 1.00 42.12 H new ATOM 0 HG23 ILE A 26 -14.856 2.444 14.842 1.00 42.12 H new ATOM 0 HD11 ILE A 26 -14.737 5.887 13.892 1.00 25.23 H new ATOM 0 HD12 ILE A 26 -15.366 4.223 13.921 1.00 25.23 H new ATOM 0 HD13 ILE A 26 -14.433 4.845 15.303 1.00 25.23 H new ATOM 381 N ALA A 27 -11.170 0.739 15.140 1.00 20.11 N ATOM 382 CA ALA A 27 -10.854 -0.622 15.539 1.00 34.22 C ATOM 383 C ALA A 27 -10.461 -0.637 17.018 1.00 72.32 C ATOM 384 O ALA A 27 -11.020 -1.400 17.804 1.00 24.35 O ATOM 385 CB ALA A 27 -9.750 -1.176 14.637 1.00 72.14 C ATOM 0 H ALA A 27 -10.751 1.033 14.258 1.00 20.11 H new ATOM 0 HA ALA A 27 -11.724 -1.268 15.422 1.00 34.22 H new ATOM 0 HB1 ALA A 27 -9.513 -2.197 14.937 1.00 72.14 H new ATOM 0 HB2 ALA A 27 -10.090 -1.171 13.601 1.00 72.14 H new ATOM 0 HB3 ALA A 27 -8.859 -0.555 14.729 1.00 72.14 H new ATOM 391 N GLU A 28 -9.503 0.215 17.351 1.00 21.30 N ATOM 392 CA GLU A 28 -9.029 0.309 18.721 1.00 25.02 C ATOM 393 C GLU A 28 -10.209 0.459 19.683 1.00 52.24 C ATOM 394 O GLU A 28 -10.434 -0.399 20.534 1.00 30.42 O ATOM 395 CB GLU A 28 -8.041 1.466 18.881 1.00 3.30 C ATOM 396 CG GLU A 28 -6.752 1.199 18.100 1.00 12.33 C ATOM 397 CD GLU A 28 -5.520 1.488 18.960 1.00 32.34 C ATOM 398 OE1 GLU A 28 -5.372 0.906 20.045 1.00 5.04 O ATOM 399 OE2 GLU A 28 -4.699 2.350 18.465 1.00 41.23 O ATOM 0 H GLU A 28 -9.042 0.846 16.696 1.00 21.30 H new ATOM 0 HA GLU A 28 -8.502 -0.613 18.966 1.00 25.02 H new ATOM 0 HB2 GLU A 28 -8.498 2.391 18.529 1.00 3.30 H new ATOM 0 HB3 GLU A 28 -7.808 1.607 19.937 1.00 3.30 H new ATOM 0 HG2 GLU A 28 -6.732 0.161 17.767 1.00 12.33 H new ATOM 0 HG3 GLU A 28 -6.729 1.821 17.205 1.00 12.33 H new ATOM 407 N ALA A 29 -10.932 1.556 19.514 1.00 15.40 N ATOM 408 CA ALA A 29 -12.084 1.830 20.356 1.00 15.12 C ATOM 409 C ALA A 29 -12.913 0.553 20.511 1.00 42.03 C ATOM 410 O ALA A 29 -13.106 0.065 21.623 1.00 13.11 O ATOM 411 CB ALA A 29 -12.894 2.981 19.756 1.00 51.12 C ATOM 0 H ALA A 29 -10.742 2.266 18.806 1.00 15.40 H new ATOM 0 HA ALA A 29 -11.766 2.140 21.351 1.00 15.12 H new ATOM 0 HB1 ALA A 29 -13.758 3.186 20.388 1.00 51.12 H new ATOM 0 HB2 ALA A 29 -12.269 3.872 19.695 1.00 51.12 H new ATOM 0 HB3 ALA A 29 -13.232 2.706 18.757 1.00 51.12 H new ATOM 417 N MET A 30 -13.380 0.048 19.378 1.00 3.13 N ATOM 418 CA MET A 30 -14.183 -1.163 19.374 1.00 42.13 C ATOM 419 C MET A 30 -13.602 -2.210 20.326 1.00 2.35 C ATOM 420 O MET A 30 -14.300 -2.706 21.209 1.00 21.31 O ATOM 421 CB MET A 30 -14.235 -1.736 17.956 1.00 41.30 C ATOM 422 CG MET A 30 -15.002 -0.803 17.016 1.00 64.32 C ATOM 423 SD MET A 30 -16.249 -1.722 16.129 1.00 12.51 S ATOM 424 CE MET A 30 -15.312 -2.206 14.689 1.00 34.31 C ATOM 0 H MET A 30 -13.218 0.455 18.457 1.00 3.13 H new ATOM 0 HA MET A 30 -15.188 -0.911 19.711 1.00 42.13 H new ATOM 0 HB2 MET A 30 -13.222 -1.883 17.582 1.00 41.30 H new ATOM 0 HB3 MET A 30 -14.714 -2.715 17.973 1.00 41.30 H new ATOM 0 HG2 MET A 30 -15.468 0.000 17.587 1.00 64.32 H new ATOM 0 HG3 MET A 30 -14.313 -0.336 16.312 1.00 64.32 H new ATOM 0 HE1 MET A 30 -15.945 -2.793 14.023 1.00 34.31 H new ATOM 0 HE2 MET A 30 -14.962 -1.316 14.166 1.00 34.31 H new ATOM 0 HE3 MET A 30 -14.455 -2.806 14.997 1.00 34.31 H new ATOM 434 N ALA A 31 -12.330 -2.514 20.116 1.00 63.04 N ATOM 435 CA ALA A 31 -11.647 -3.493 20.945 1.00 40.34 C ATOM 436 C ALA A 31 -12.071 -3.304 22.403 1.00 44.04 C ATOM 437 O ALA A 31 -11.819 -2.256 22.995 1.00 13.30 O ATOM 438 CB ALA A 31 -10.135 -3.357 20.755 1.00 61.15 C ATOM 0 H ALA A 31 -11.754 -2.100 19.383 1.00 63.04 H new ATOM 0 HA ALA A 31 -11.923 -4.505 20.650 1.00 40.34 H new ATOM 0 HB1 ALA A 31 -9.623 -4.091 21.377 1.00 61.15 H new ATOM 0 HB2 ALA A 31 -9.883 -3.529 19.709 1.00 61.15 H new ATOM 0 HB3 ALA A 31 -9.821 -2.354 21.044 1.00 61.15 H new ATOM 444 N LYS A 32 -12.706 -4.335 22.939 1.00 32.30 N ATOM 445 CA LYS A 32 -13.167 -4.296 24.317 1.00 71.25 C ATOM 446 C LYS A 32 -12.106 -4.924 25.223 1.00 74.53 C ATOM 447 O LYS A 32 -11.550 -4.254 26.090 1.00 2.54 O ATOM 448 CB LYS A 32 -14.545 -4.949 24.439 1.00 54.10 C ATOM 449 CG LYS A 32 -15.656 -3.952 24.103 1.00 12.44 C ATOM 450 CD LYS A 32 -16.944 -4.291 24.856 1.00 30.32 C ATOM 451 CE LYS A 32 -17.451 -3.084 25.648 1.00 23.44 C ATOM 452 NZ LYS A 32 -18.923 -2.975 25.541 1.00 42.11 N ATOM 0 H LYS A 32 -12.913 -5.203 22.445 1.00 32.30 H new ATOM 0 HA LYS A 32 -13.298 -3.265 24.646 1.00 71.25 H new ATOM 0 HB2 LYS A 32 -14.606 -5.806 23.768 1.00 54.10 H new ATOM 0 HB3 LYS A 32 -14.684 -5.326 25.452 1.00 54.10 H new ATOM 0 HG2 LYS A 32 -15.334 -2.943 24.361 1.00 12.44 H new ATOM 0 HG3 LYS A 32 -15.845 -3.961 23.030 1.00 12.44 H new ATOM 0 HD2 LYS A 32 -17.708 -4.614 24.149 1.00 30.32 H new ATOM 0 HD3 LYS A 32 -16.764 -5.126 25.534 1.00 30.32 H new ATOM 0 HE2 LYS A 32 -17.163 -3.181 26.695 1.00 23.44 H new ATOM 0 HE3 LYS A 32 -16.985 -2.173 25.272 1.00 23.44 H new ATOM 0 HZ1 LYS A 32 -19.250 -2.151 26.084 1.00 42.11 H new ATOM 0 HZ2 LYS A 32 -19.191 -2.860 24.543 1.00 42.11 H new ATOM 0 HZ3 LYS A 32 -19.363 -3.837 25.921 1.00 42.11 H new ATOM 465 N GLY A 33 -11.859 -6.205 24.990 1.00 25.01 N ATOM 466 CA GLY A 33 -10.874 -6.931 25.775 1.00 75.45 C ATOM 467 C GLY A 33 -11.549 -7.964 26.680 1.00 62.10 C ATOM 468 O GLY A 33 -11.666 -9.133 26.315 1.00 42.33 O ATOM 0 H GLY A 33 -12.323 -6.758 24.270 1.00 25.01 H new ATOM 0 HA2 GLY A 33 -10.169 -7.430 25.110 1.00 75.45 H new ATOM 0 HA3 GLY A 33 -10.299 -6.231 26.381 1.00 75.45 H new TER 472 GLY A 33