USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 223 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 13 LYS NZ :NH3+ -170:sc= -0.0502 (180deg=-0.228) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -83:sc= 0.732 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -25:sc= 0.617 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -7.37! C(o=-7.4!,f=-12!) USER MOD Single : A 27 HIS : no HD1:sc= -2.45! C(o=-2.5!,f=-4.6!) USER MOD Single : A 29 THR OG1 : rot -28:sc= 0.144 USER MOD Single : A 30 ASN : amide:sc= -0.169 X(o=-0.17,f=-0.014) USER MOD Single : A 32 SER OG : rot 39:sc= 0.107 USER MOD Single : A 33 GLN : amide:sc= 0.154 X(o=0.15,f=0) USER MOD ----------------------------------------------------------------- ATOM 57 N TRP A 11 8.400 3.217 -0.089 1.00 15.00 N ATOM 58 CA TRP A 11 7.033 3.066 -0.562 1.00 15.00 C ATOM 59 C TRP A 11 7.021 2.407 -1.937 1.00 15.00 C ATOM 60 O TRP A 11 7.372 3.019 -2.949 1.00 15.00 O ATOM 61 CB TRP A 11 6.313 4.422 -0.608 1.00 15.00 C ATOM 62 CG TRP A 11 6.037 4.997 0.754 1.00 15.00 C ATOM 63 CD1 TRP A 11 6.904 5.703 1.541 1.00 15.00 C ATOM 64 CD2 TRP A 11 4.815 4.908 1.495 1.00 15.00 C ATOM 65 NE1 TRP A 11 6.289 6.072 2.712 1.00 15.00 N ATOM 66 CE2 TRP A 11 5.009 5.594 2.710 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.575 4.316 1.252 1.00 15.00 C ATOM 68 CZ2 TRP A 11 4.011 5.701 3.675 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.584 4.426 2.209 1.00 15.00 C ATOM 70 CH2 TRP A 11 2.807 5.114 3.407 1.00 15.00 C ATOM 0 HA TRP A 11 6.498 2.425 0.139 1.00 15.00 H new ATOM 0 HB2 TRP A 11 6.919 5.128 -1.176 1.00 15.00 H new ATOM 0 HB3 TRP A 11 5.371 4.307 -1.144 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.925 5.937 1.279 1.00 15.00 H new ATOM 0 HE1 TRP A 11 6.718 6.615 3.462 1.00 15.00 H new ATOM 0 HE3 TRP A 11 3.393 3.781 0.332 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 4.183 6.229 4.602 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.620 3.973 2.029 1.00 15.00 H new ATOM 0 HH2 TRP A 11 2.011 5.182 4.134 1.00 15.00 H new ATOM 81 N GLU A 12 6.647 1.139 -1.947 1.00 15.00 N ATOM 82 CA GLU A 12 6.605 0.332 -3.153 1.00 15.00 C ATOM 83 C GLU A 12 5.234 0.445 -3.803 1.00 15.00 C ATOM 84 O GLU A 12 4.215 0.504 -3.109 1.00 15.00 O ATOM 85 CB GLU A 12 6.856 -1.142 -2.807 1.00 15.00 C ATOM 86 CG GLU A 12 8.032 -1.383 -1.867 1.00 15.00 C ATOM 87 CD GLU A 12 9.380 -1.086 -2.493 1.00 15.00 C ATOM 88 OE1 GLU A 12 9.458 -0.963 -3.730 1.00 15.00 O1- ATOM 89 OE2 GLU A 12 10.377 -0.991 -1.742 1.00 15.00 O ATOM 0 H GLU A 12 6.361 0.636 -1.107 1.00 15.00 H new ATOM 0 HA GLU A 12 7.375 0.691 -3.836 1.00 15.00 H new ATOM 0 HB2 GLU A 12 5.955 -1.553 -2.353 1.00 15.00 H new ATOM 0 HB3 GLU A 12 7.028 -1.694 -3.731 1.00 15.00 H new ATOM 0 HG2 GLU A 12 7.909 -0.764 -0.979 1.00 15.00 H new ATOM 0 HG3 GLU A 12 8.015 -2.422 -1.536 1.00 15.00 H new ATOM 96 N LYS A 13 5.198 0.439 -5.123 1.00 15.00 N ATOM 97 CA LYS A 13 3.937 0.418 -5.836 1.00 15.00 C ATOM 98 C LYS A 13 3.517 -1.020 -6.077 1.00 15.00 C ATOM 99 O LYS A 13 4.086 -1.718 -6.916 1.00 15.00 O ATOM 100 CB LYS A 13 4.047 1.162 -7.164 1.00 15.00 C ATOM 101 CG LYS A 13 4.278 2.651 -7.013 1.00 15.00 C ATOM 102 CD LYS A 13 3.103 3.336 -6.343 1.00 15.00 C ATOM 103 CE LYS A 13 1.804 3.146 -7.111 1.00 15.00 C ATOM 104 NZ LYS A 13 1.945 3.511 -8.548 1.00 15.00 N1+ ATOM 0 H LYS A 13 6.025 0.448 -5.720 1.00 15.00 H new ATOM 0 HA LYS A 13 3.185 0.922 -5.229 1.00 15.00 H new ATOM 0 HB2 LYS A 13 4.865 0.734 -7.743 1.00 15.00 H new ATOM 0 HB3 LYS A 13 3.133 1.002 -7.736 1.00 15.00 H new ATOM 0 HG2 LYS A 13 5.181 2.821 -6.427 1.00 15.00 H new ATOM 0 HG3 LYS A 13 4.446 3.094 -7.994 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.985 2.943 -5.333 1.00 15.00 H new ATOM 0 HD3 LYS A 13 3.313 4.401 -6.248 1.00 15.00 H new ATOM 0 HE2 LYS A 13 1.485 2.107 -7.031 1.00 15.00 H new ATOM 0 HE3 LYS A 13 1.023 3.756 -6.657 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 1.006 3.530 -8.995 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.385 4.450 -8.626 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.542 2.808 -9.028 1.00 15.00 H new ATOM 118 N ARG A 14 2.545 -1.475 -5.314 1.00 15.00 N ATOM 119 CA ARG A 14 2.131 -2.858 -5.375 1.00 15.00 C ATOM 120 C ARG A 14 0.647 -2.948 -5.697 1.00 15.00 C ATOM 121 O ARG A 14 -0.132 -2.064 -5.342 1.00 15.00 O ATOM 122 CB ARG A 14 2.455 -3.556 -4.049 1.00 15.00 C ATOM 123 CG ARG A 14 2.321 -5.076 -4.088 1.00 15.00 C ATOM 124 CD ARG A 14 3.382 -5.729 -4.972 1.00 15.00 C ATOM 125 NE ARG A 14 3.222 -5.388 -6.388 1.00 15.00 N ATOM 126 CZ ARG A 14 3.222 -6.282 -7.378 1.00 15.00 C ATOM 127 NH1 ARG A 14 3.484 -7.560 -7.133 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 2.986 -5.886 -8.621 1.00 15.00 N ATOM 0 H ARG A 14 2.028 -0.906 -4.644 1.00 15.00 H new ATOM 0 HA ARG A 14 2.677 -3.364 -6.171 1.00 15.00 H new ATOM 0 HB2 ARG A 14 3.474 -3.301 -3.757 1.00 15.00 H new ATOM 0 HB3 ARG A 14 1.794 -3.165 -3.275 1.00 15.00 H new ATOM 0 HG2 ARG A 14 2.401 -5.472 -3.076 1.00 15.00 H new ATOM 0 HG3 ARG A 14 1.330 -5.342 -4.457 1.00 15.00 H new ATOM 0 HD2 ARG A 14 4.371 -5.418 -4.636 1.00 15.00 H new ATOM 0 HD3 ARG A 14 3.332 -6.811 -4.855 1.00 15.00 H new ATOM 0 HE ARG A 14 3.103 -4.405 -6.632 1.00 15.00 H new ATOM 0 HH11 ARG A 14 3.688 -7.866 -6.181 1.00 15.00 H new ATOM 0 HH12 ARG A 14 3.482 -8.237 -7.896 1.00 15.00 H new ATOM 0 HH21 ARG A 14 2.805 -4.901 -8.817 1.00 15.00 H new ATOM 0 HH22 ARG A 14 2.985 -6.566 -9.381 1.00 15.00 H new ATOM 142 N MET A 15 0.260 -4.019 -6.367 1.00 15.00 N ATOM 143 CA MET A 15 -1.123 -4.211 -6.760 1.00 15.00 C ATOM 144 C MET A 15 -1.880 -4.947 -5.667 1.00 15.00 C ATOM 145 O MET A 15 -1.458 -6.011 -5.208 1.00 15.00 O ATOM 146 CB MET A 15 -1.206 -4.984 -8.079 1.00 15.00 C ATOM 147 CG MET A 15 -0.784 -4.176 -9.301 1.00 15.00 C ATOM 148 SD MET A 15 0.950 -3.673 -9.264 1.00 15.00 S ATOM 149 CE MET A 15 1.054 -2.725 -10.780 1.00 15.00 C ATOM 0 H MET A 15 0.888 -4.771 -6.651 1.00 15.00 H new ATOM 0 HA MET A 15 -1.581 -3.233 -6.907 1.00 15.00 H new ATOM 0 HB2 MET A 15 -0.577 -5.871 -8.008 1.00 15.00 H new ATOM 0 HB3 MET A 15 -2.230 -5.330 -8.221 1.00 15.00 H new ATOM 0 HG2 MET A 15 -0.964 -4.768 -10.199 1.00 15.00 H new ATOM 0 HG3 MET A 15 -1.411 -3.287 -9.374 1.00 15.00 H new ATOM 0 HE1 MET A 15 2.068 -2.344 -10.902 1.00 15.00 H new ATOM 0 HE2 MET A 15 0.802 -3.364 -11.627 1.00 15.00 H new ATOM 0 HE3 MET A 15 0.355 -1.889 -10.735 1.00 15.00 H new ATOM 159 N SER A 16 -3.000 -4.379 -5.267 1.00 15.00 N ATOM 160 CA SER A 16 -3.790 -4.909 -4.177 1.00 15.00 C ATOM 161 C SER A 16 -4.812 -5.903 -4.696 1.00 15.00 C ATOM 162 O SER A 16 -5.553 -5.621 -5.646 1.00 15.00 O ATOM 163 CB SER A 16 -4.483 -3.775 -3.429 1.00 15.00 C ATOM 164 OG SER A 16 -5.258 -2.977 -4.302 1.00 15.00 O ATOM 0 H SER A 16 -3.387 -3.536 -5.690 1.00 15.00 H new ATOM 0 HA SER A 16 -3.126 -5.428 -3.486 1.00 15.00 H new ATOM 0 HB2 SER A 16 -5.122 -4.189 -2.649 1.00 15.00 H new ATOM 0 HB3 SER A 16 -3.736 -3.155 -2.933 1.00 15.00 H new ATOM 0 HG SER A 16 -4.681 -2.317 -4.741 1.00 15.00 H new ATOM 170 N ARG A 17 -4.865 -7.036 -4.011 1.00 15.00 N ATOM 171 CA ARG A 17 -5.574 -8.223 -4.462 1.00 15.00 C ATOM 172 C ARG A 17 -7.091 -8.053 -4.438 1.00 15.00 C ATOM 173 O ARG A 17 -7.801 -8.648 -5.251 1.00 15.00 O ATOM 174 CB ARG A 17 -5.165 -9.385 -3.559 1.00 15.00 C ATOM 175 CG ARG A 17 -5.342 -10.758 -4.173 1.00 15.00 C ATOM 176 CD ARG A 17 -4.717 -11.820 -3.287 1.00 15.00 C ATOM 177 NE ARG A 17 -5.448 -12.002 -2.036 1.00 15.00 N ATOM 178 CZ ARG A 17 -6.017 -13.142 -1.661 1.00 15.00 C ATOM 179 NH1 ARG A 17 -5.969 -14.212 -2.445 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -6.633 -13.202 -0.493 1.00 15.00 N ATOM 0 H ARG A 17 -4.407 -7.158 -3.108 1.00 15.00 H new ATOM 0 HA ARG A 17 -5.304 -8.412 -5.501 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -4.119 -9.259 -3.280 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -5.748 -9.335 -2.640 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -6.403 -10.968 -4.310 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -4.882 -10.783 -5.161 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -4.685 -12.766 -3.827 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -3.686 -11.544 -3.065 1.00 15.00 H new ATOM 0 HE ARG A 17 -5.527 -11.201 -1.409 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -5.492 -14.164 -3.345 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -6.409 -15.083 -2.147 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -6.667 -12.379 0.108 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -7.074 -14.071 -0.193 1.00 15.00 H new ATOM 194 N SER A 18 -7.584 -7.259 -3.496 1.00 15.00 N ATOM 195 CA SER A 18 -9.018 -7.109 -3.304 1.00 15.00 C ATOM 196 C SER A 18 -9.660 -6.336 -4.457 1.00 15.00 C ATOM 197 O SER A 18 -10.368 -6.911 -5.282 1.00 15.00 O ATOM 198 CB SER A 18 -9.283 -6.384 -1.982 1.00 15.00 C ATOM 199 OG SER A 18 -8.466 -6.899 -0.944 1.00 15.00 O ATOM 0 H SER A 18 -7.012 -6.710 -2.854 1.00 15.00 H new ATOM 0 HA SER A 18 -9.464 -8.103 -3.279 1.00 15.00 H new ATOM 0 HB2 SER A 18 -9.092 -5.318 -2.104 1.00 15.00 H new ATOM 0 HB3 SER A 18 -10.333 -6.491 -1.709 1.00 15.00 H new ATOM 0 HG SER A 18 -8.653 -6.418 -0.111 1.00 15.00 H new ATOM 205 N SER A 19 -9.368 -5.047 -4.538 1.00 15.00 N ATOM 206 CA SER A 19 -10.040 -4.166 -5.484 1.00 15.00 C ATOM 207 C SER A 19 -9.320 -4.119 -6.833 1.00 15.00 C ATOM 208 O SER A 19 -9.850 -3.571 -7.803 1.00 15.00 O ATOM 209 CB SER A 19 -10.146 -2.757 -4.885 1.00 15.00 C ATOM 210 OG SER A 19 -10.822 -1.861 -5.751 1.00 15.00 O ATOM 0 H SER A 19 -8.667 -4.585 -3.958 1.00 15.00 H new ATOM 0 HA SER A 19 -11.038 -4.564 -5.667 1.00 15.00 H new ATOM 0 HB2 SER A 19 -10.673 -2.807 -3.932 1.00 15.00 H new ATOM 0 HB3 SER A 19 -9.146 -2.375 -4.677 1.00 15.00 H new ATOM 0 HG SER A 19 -10.731 -2.170 -6.677 1.00 15.00 H new ATOM 216 N GLY A 20 -8.121 -4.686 -6.898 1.00 15.00 N ATOM 217 CA GLY A 20 -7.315 -4.549 -8.096 1.00 15.00 C ATOM 218 C GLY A 20 -6.835 -3.125 -8.243 1.00 15.00 C ATOM 219 O GLY A 20 -7.028 -2.487 -9.278 1.00 15.00 O ATOM 0 H GLY A 20 -7.696 -5.233 -6.150 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -6.461 -5.225 -8.048 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -7.899 -4.835 -8.971 1.00 15.00 H new ATOM 223 N ARG A 21 -6.204 -2.636 -7.191 1.00 15.00 N ATOM 224 CA ARG A 21 -5.898 -1.213 -7.057 1.00 15.00 C ATOM 225 C ARG A 21 -4.414 -1.020 -6.775 1.00 15.00 C ATOM 226 O ARG A 21 -3.798 -1.868 -6.147 1.00 15.00 O ATOM 227 CB ARG A 21 -6.742 -0.622 -5.917 1.00 15.00 C ATOM 228 CG ARG A 21 -6.711 0.898 -5.823 1.00 15.00 C ATOM 229 CD ARG A 21 -7.541 1.397 -4.645 1.00 15.00 C ATOM 230 NE ARG A 21 -8.911 0.879 -4.680 1.00 15.00 N ATOM 231 CZ ARG A 21 -9.768 0.933 -3.654 1.00 15.00 C ATOM 232 NH1 ARG A 21 -9.441 1.564 -2.532 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -10.958 0.364 -3.765 1.00 15.00 N ATOM 0 H ARG A 21 -5.888 -3.206 -6.406 1.00 15.00 H new ATOM 0 HA ARG A 21 -6.138 -0.698 -7.987 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -7.776 -0.943 -6.044 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -6.393 -1.038 -4.972 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -5.681 1.237 -5.714 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -7.093 1.330 -6.748 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -7.064 1.097 -3.712 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -7.565 2.487 -4.654 1.00 15.00 H new ATOM 0 HE ARG A 21 -9.234 0.448 -5.546 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -8.529 2.013 -2.447 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -10.102 1.599 -1.756 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -11.217 -0.112 -4.629 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -11.616 0.402 -2.986 1.00 15.00 H new ATOM 247 N VAL A 22 -3.838 0.091 -7.193 1.00 15.00 N ATOM 248 CA VAL A 22 -2.423 0.313 -6.934 1.00 15.00 C ATOM 249 C VAL A 22 -2.249 1.006 -5.597 1.00 15.00 C ATOM 250 O VAL A 22 -2.620 2.166 -5.413 1.00 15.00 O ATOM 251 CB VAL A 22 -1.725 1.147 -8.033 1.00 15.00 C ATOM 252 CG1 VAL A 22 -1.416 0.278 -9.242 1.00 15.00 C ATOM 253 CG2 VAL A 22 -2.579 2.340 -8.444 1.00 15.00 C ATOM 0 H VAL A 22 -4.311 0.839 -7.701 1.00 15.00 H new ATOM 0 HA VAL A 22 -1.951 -0.669 -6.926 1.00 15.00 H new ATOM 0 HB VAL A 22 -0.789 1.527 -7.623 1.00 15.00 H new ATOM 0 HG11 VAL A 22 -0.925 0.880 -10.007 1.00 15.00 H new ATOM 0 HG12 VAL A 22 -0.758 -0.538 -8.945 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -2.343 -0.131 -9.643 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -2.063 2.908 -9.218 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -3.535 1.987 -8.830 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -2.751 2.980 -7.578 1.00 15.00 H new ATOM 263 N TYR A 23 -1.709 0.250 -4.656 1.00 15.00 N ATOM 264 CA TYR A 23 -1.564 0.704 -3.293 1.00 15.00 C ATOM 265 C TYR A 23 -0.085 0.851 -2.959 1.00 15.00 C ATOM 266 O TYR A 23 0.764 0.130 -3.494 1.00 15.00 O ATOM 267 CB TYR A 23 -2.249 -0.268 -2.322 1.00 15.00 C ATOM 268 CG TYR A 23 -1.413 -1.452 -1.883 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.349 -2.609 -2.643 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.701 -1.411 -0.691 1.00 15.00 C ATOM 271 CE1 TYR A 23 -0.594 -3.693 -2.231 1.00 15.00 C ATOM 272 CE2 TYR A 23 0.054 -2.488 -0.272 1.00 15.00 C ATOM 273 CZ TYR A 23 0.104 -3.626 -1.045 1.00 15.00 C ATOM 274 OH TYR A 23 0.854 -4.700 -0.631 1.00 15.00 O ATOM 0 H TYR A 23 -1.361 -0.694 -4.820 1.00 15.00 H new ATOM 0 HA TYR A 23 -2.048 1.675 -3.188 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.554 0.287 -1.435 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.158 -0.642 -2.792 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -1.897 -2.666 -3.572 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -0.739 -0.521 -0.081 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.552 -4.587 -2.836 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.602 -2.438 0.657 1.00 15.00 H new ATOM 0 HH TYR A 23 1.284 -4.489 0.224 1.00 15.00 H new ATOM 284 N TYR A 24 0.213 1.770 -2.069 1.00 15.00 N ATOM 285 CA TYR A 24 1.577 2.026 -1.660 1.00 15.00 C ATOM 286 C TYR A 24 1.944 1.137 -0.465 1.00 15.00 C ATOM 287 O TYR A 24 1.363 1.263 0.614 1.00 15.00 O ATOM 288 CB TYR A 24 1.731 3.489 -1.243 1.00 15.00 C ATOM 289 CG TYR A 24 1.337 4.503 -2.294 1.00 15.00 C ATOM 290 CD1 TYR A 24 2.070 4.631 -3.463 1.00 15.00 C ATOM 291 CD2 TYR A 24 0.245 5.353 -2.106 1.00 15.00 C ATOM 292 CE1 TYR A 24 1.733 5.568 -4.413 1.00 15.00 C ATOM 293 CE2 TYR A 24 -0.092 6.295 -3.058 1.00 15.00 C ATOM 294 CZ TYR A 24 0.654 6.400 -4.207 1.00 15.00 C ATOM 295 OH TYR A 24 0.320 7.339 -5.154 1.00 15.00 O ATOM 0 H TYR A 24 -0.480 2.360 -1.609 1.00 15.00 H new ATOM 0 HA TYR A 24 2.236 1.807 -2.500 1.00 15.00 H new ATOM 0 HB2 TYR A 24 1.129 3.661 -0.351 1.00 15.00 H new ATOM 0 HB3 TYR A 24 2.770 3.663 -0.964 1.00 15.00 H new ATOM 0 HD1 TYR A 24 2.919 3.985 -3.631 1.00 15.00 H new ATOM 0 HD2 TYR A 24 -0.344 5.273 -1.204 1.00 15.00 H new ATOM 0 HE1 TYR A 24 2.314 5.651 -5.320 1.00 15.00 H new ATOM 0 HE2 TYR A 24 -0.939 6.947 -2.900 1.00 15.00 H new ATOM 0 HH TYR A 24 -0.466 7.842 -4.853 1.00 15.00 H new ATOM 305 N PHE A 25 2.885 0.230 -0.654 1.00 15.00 N ATOM 306 CA PHE A 25 3.346 -0.616 0.441 1.00 15.00 C ATOM 307 C PHE A 25 4.670 -0.095 0.995 1.00 15.00 C ATOM 308 O PHE A 25 5.693 -0.149 0.325 1.00 15.00 O ATOM 309 CB PHE A 25 3.496 -2.080 -0.012 1.00 15.00 C ATOM 310 CG PHE A 25 4.324 -2.908 0.934 1.00 15.00 C ATOM 311 CD1 PHE A 25 3.776 -3.458 2.085 1.00 15.00 C ATOM 312 CD2 PHE A 25 5.673 -3.088 0.689 1.00 15.00 C ATOM 313 CE1 PHE A 25 4.569 -4.165 2.971 1.00 15.00 C ATOM 314 CE2 PHE A 25 6.459 -3.800 1.560 1.00 15.00 C ATOM 315 CZ PHE A 25 5.913 -4.334 2.703 1.00 15.00 C ATOM 0 H PHE A 25 3.345 0.058 -1.548 1.00 15.00 H new ATOM 0 HA PHE A 25 2.595 -0.582 1.231 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.507 -2.528 -0.107 1.00 15.00 H new ATOM 0 HB3 PHE A 25 3.953 -2.103 -1.001 1.00 15.00 H new ATOM 0 HD1 PHE A 25 2.723 -3.333 2.290 1.00 15.00 H new ATOM 0 HD2 PHE A 25 6.114 -2.662 -0.200 1.00 15.00 H new ATOM 0 HE1 PHE A 25 4.139 -4.583 3.869 1.00 15.00 H new ATOM 0 HE2 PHE A 25 7.508 -3.941 1.347 1.00 15.00 H new ATOM 0 HZ PHE A 25 6.535 -4.886 3.392 1.00 15.00 H new ATOM 325 N ASN A 26 4.654 0.411 2.215 1.00 15.00 N ATOM 326 CA ASN A 26 5.873 0.920 2.831 1.00 15.00 C ATOM 327 C ASN A 26 6.343 -0.008 3.939 1.00 15.00 C ATOM 328 O ASN A 26 5.628 -0.240 4.910 1.00 15.00 O ATOM 329 CB ASN A 26 5.651 2.325 3.380 1.00 15.00 C ATOM 330 CG ASN A 26 6.857 2.860 4.125 1.00 15.00 C ATOM 331 OD1 ASN A 26 7.993 2.454 3.871 1.00 15.00 O ATOM 332 ND2 ASN A 26 6.618 3.783 5.045 1.00 15.00 N ATOM 0 H ASN A 26 3.820 0.482 2.797 1.00 15.00 H new ATOM 0 HA ASN A 26 6.647 0.964 2.064 1.00 15.00 H new ATOM 0 HB2 ASN A 26 5.410 2.998 2.557 1.00 15.00 H new ATOM 0 HB3 ASN A 26 4.790 2.317 4.049 1.00 15.00 H new ATOM 0 HD21 ASN A 26 7.390 4.186 5.575 1.00 15.00 H new ATOM 0 HD22 ASN A 26 5.662 4.090 5.223 1.00 15.00 H new ATOM 339 N HIS A 27 7.560 -0.517 3.803 1.00 15.00 N ATOM 340 CA HIS A 27 8.085 -1.492 4.756 1.00 15.00 C ATOM 341 C HIS A 27 8.980 -0.866 5.817 1.00 15.00 C ATOM 342 O HIS A 27 9.409 -1.562 6.733 1.00 15.00 O ATOM 343 CB HIS A 27 8.833 -2.638 4.058 1.00 15.00 C ATOM 344 CG HIS A 27 9.605 -2.239 2.842 1.00 15.00 C ATOM 345 ND1 HIS A 27 10.820 -1.591 2.881 1.00 15.00 N ATOM 346 CD2 HIS A 27 9.309 -2.401 1.537 1.00 15.00 C ATOM 347 CE1 HIS A 27 11.234 -1.367 1.648 1.00 15.00 C ATOM 348 NE2 HIS A 27 10.336 -1.849 0.811 1.00 15.00 N ATOM 0 H HIS A 27 8.201 -0.274 3.047 1.00 15.00 H new ATOM 0 HA HIS A 27 7.208 -1.900 5.259 1.00 15.00 H new ATOM 0 HB2 HIS A 27 9.519 -3.093 4.773 1.00 15.00 H new ATOM 0 HB3 HIS A 27 8.111 -3.405 3.777 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.427 -2.877 1.136 1.00 15.00 H new ATOM 0 HE1 HIS A 27 12.153 -0.872 1.371 1.00 15.00 H new ATOM 0 HE2 HIS A 27 10.394 -1.817 -0.207 1.00 15.00 H new ATOM 357 N ILE A 28 9.260 0.434 5.732 1.00 15.00 N ATOM 358 CA ILE A 28 10.044 1.066 6.791 1.00 15.00 C ATOM 359 C ILE A 28 9.195 1.157 8.059 1.00 15.00 C ATOM 360 O ILE A 28 9.676 0.900 9.162 1.00 15.00 O ATOM 361 CB ILE A 28 10.619 2.458 6.406 1.00 15.00 C ATOM 362 CG1 ILE A 28 9.518 3.499 6.188 1.00 15.00 C ATOM 363 CG2 ILE A 28 11.479 2.341 5.155 1.00 15.00 C ATOM 364 CD1 ILE A 28 10.042 4.904 5.977 1.00 15.00 C ATOM 0 H ILE A 28 8.969 1.050 4.973 1.00 15.00 H new ATOM 0 HA ILE A 28 10.916 0.435 6.964 1.00 15.00 H new ATOM 0 HB ILE A 28 11.230 2.799 7.241 1.00 15.00 H new ATOM 0 HG12 ILE A 28 8.922 3.209 5.322 1.00 15.00 H new ATOM 0 HG13 ILE A 28 8.851 3.495 7.050 1.00 15.00 H new ATOM 0 HG21 ILE A 28 11.877 3.322 4.894 1.00 15.00 H new ATOM 0 HG22 ILE A 28 12.303 1.653 5.343 1.00 15.00 H new ATOM 0 HG23 ILE A 28 10.873 1.964 4.331 1.00 15.00 H new ATOM 0 HD11 ILE A 28 9.205 5.586 5.829 1.00 15.00 H new ATOM 0 HD12 ILE A 28 10.613 5.215 6.852 1.00 15.00 H new ATOM 0 HD13 ILE A 28 10.686 4.924 5.098 1.00 15.00 H new ATOM 376 N THR A 29 7.928 1.526 7.894 1.00 15.00 N ATOM 377 CA THR A 29 6.953 1.409 8.968 1.00 15.00 C ATOM 378 C THR A 29 6.267 0.038 8.905 1.00 15.00 C ATOM 379 O THR A 29 5.616 -0.385 9.860 1.00 15.00 O ATOM 380 CB THR A 29 5.896 2.539 8.915 1.00 15.00 C ATOM 381 OG1 THR A 29 4.975 2.418 10.008 1.00 15.00 O ATOM 382 CG2 THR A 29 5.130 2.514 7.601 1.00 15.00 C ATOM 0 H THR A 29 7.555 1.909 7.025 1.00 15.00 H new ATOM 0 HA THR A 29 7.487 1.506 9.913 1.00 15.00 H new ATOM 0 HB THR A 29 6.425 3.489 8.992 1.00 15.00 H new ATOM 0 HG1 THR A 29 4.911 1.478 10.279 1.00 15.00 H new ATOM 0 HG21 THR A 29 4.395 3.319 7.593 1.00 15.00 H new ATOM 0 HG22 THR A 29 5.825 2.649 6.772 1.00 15.00 H new ATOM 0 HG23 THR A 29 4.620 1.556 7.495 1.00 15.00 H new ATOM 390 N ASN A 30 6.427 -0.636 7.756 1.00 15.00 N ATOM 391 CA ASN A 30 5.827 -1.958 7.494 1.00 15.00 C ATOM 392 C ASN A 30 4.304 -1.844 7.401 1.00 15.00 C ATOM 393 O ASN A 30 3.581 -2.835 7.479 1.00 15.00 O ATOM 394 CB ASN A 30 6.225 -2.963 8.585 1.00 15.00 C ATOM 395 CG ASN A 30 6.209 -4.403 8.092 1.00 15.00 C ATOM 396 OD1 ASN A 30 7.225 -4.917 7.620 1.00 15.00 O ATOM 397 ND2 ASN A 30 5.063 -5.060 8.185 1.00 15.00 N ATOM 0 H ASN A 30 6.979 -0.279 6.976 1.00 15.00 H new ATOM 0 HA ASN A 30 6.207 -2.323 6.540 1.00 15.00 H new ATOM 0 HB2 ASN A 30 7.223 -2.720 8.951 1.00 15.00 H new ATOM 0 HB3 ASN A 30 5.543 -2.865 9.430 1.00 15.00 H new ATOM 0 HD21 ASN A 30 5.000 -6.025 7.860 1.00 15.00 H new ATOM 0 HD22 ASN A 30 4.243 -4.601 8.582 1.00 15.00 H new ATOM 404 N ALA A 31 3.828 -0.627 7.185 1.00 15.00 N ATOM 405 CA ALA A 31 2.403 -0.377 7.058 1.00 15.00 C ATOM 406 C ALA A 31 2.015 -0.242 5.594 1.00 15.00 C ATOM 407 O ALA A 31 2.580 0.567 4.857 1.00 15.00 O ATOM 408 CB ALA A 31 2.003 0.868 7.834 1.00 15.00 C ATOM 0 H ALA A 31 4.411 0.205 7.094 1.00 15.00 H new ATOM 0 HA ALA A 31 1.868 -1.227 7.480 1.00 15.00 H new ATOM 0 HB1 ALA A 31 0.932 1.036 7.725 1.00 15.00 H new ATOM 0 HB2 ALA A 31 2.243 0.732 8.888 1.00 15.00 H new ATOM 0 HB3 ALA A 31 2.547 1.729 7.446 1.00 15.00 H new ATOM 414 N SER A 32 1.052 -1.044 5.182 1.00 15.00 N ATOM 415 CA SER A 32 0.569 -1.036 3.816 1.00 15.00 C ATOM 416 C SER A 32 -0.580 -0.042 3.663 1.00 15.00 C ATOM 417 O SER A 32 -1.566 -0.108 4.400 1.00 15.00 O ATOM 418 CB SER A 32 0.123 -2.446 3.454 1.00 15.00 C ATOM 419 OG SER A 32 -0.668 -3.001 4.494 1.00 15.00 O ATOM 0 H SER A 32 0.583 -1.719 5.786 1.00 15.00 H new ATOM 0 HA SER A 32 1.365 -0.722 3.140 1.00 15.00 H new ATOM 0 HB2 SER A 32 -0.449 -2.426 2.526 1.00 15.00 H new ATOM 0 HB3 SER A 32 0.995 -3.075 3.277 1.00 15.00 H new ATOM 0 HG SER A 32 -1.252 -2.308 4.866 1.00 15.00 H new ATOM 425 N GLN A 33 -0.453 0.869 2.708 1.00 15.00 N ATOM 426 CA GLN A 33 -1.403 1.965 2.564 1.00 15.00 C ATOM 427 C GLN A 33 -1.933 2.066 1.137 1.00 15.00 C ATOM 428 O GLN A 33 -1.199 2.437 0.233 1.00 15.00 O ATOM 429 CB GLN A 33 -0.717 3.284 2.935 1.00 15.00 C ATOM 430 CG GLN A 33 -0.216 3.332 4.369 1.00 15.00 C ATOM 431 CD GLN A 33 -1.302 3.707 5.352 1.00 15.00 C ATOM 432 OE1 GLN A 33 -1.466 4.879 5.697 1.00 15.00 O ATOM 433 NE2 GLN A 33 -2.070 2.723 5.787 1.00 15.00 N ATOM 0 H GLN A 33 0.300 0.871 2.020 1.00 15.00 H new ATOM 0 HA GLN A 33 -2.244 1.769 3.229 1.00 15.00 H new ATOM 0 HB2 GLN A 33 0.123 3.448 2.261 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -1.417 4.104 2.777 1.00 15.00 H new ATOM 0 HG2 GLN A 33 0.194 2.359 4.640 1.00 15.00 H new ATOM 0 HG3 GLN A 33 0.599 4.052 4.441 1.00 15.00 H new ATOM 0 HE21 GLN A 33 -1.899 1.767 5.476 1.00 15.00 H new ATOM 0 HE22 GLN A 33 -2.834 2.920 6.434 1.00 15.00 H new ATOM 442 N TRP A 34 -3.204 1.739 0.930 1.00 15.00 N ATOM 443 CA TRP A 34 -3.831 1.974 -0.375 1.00 15.00 C ATOM 444 C TRP A 34 -4.100 3.447 -0.492 1.00 15.00 C ATOM 445 O TRP A 34 -4.288 4.003 -1.576 1.00 15.00 O ATOM 446 CB TRP A 34 -5.175 1.264 -0.529 1.00 15.00 C ATOM 447 CG TRP A 34 -5.140 -0.212 -0.382 1.00 15.00 C ATOM 448 CD1 TRP A 34 -4.258 -0.954 0.330 1.00 15.00 C ATOM 449 CD2 TRP A 34 -6.068 -1.128 -0.951 1.00 15.00 C ATOM 450 NE1 TRP A 34 -4.580 -2.277 0.224 1.00 15.00 N ATOM 451 CE2 TRP A 34 -5.692 -2.407 -0.542 1.00 15.00 C ATOM 452 CE3 TRP A 34 -7.181 -0.979 -1.762 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -6.388 -3.545 -0.909 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.885 -2.108 -2.139 1.00 15.00 C ATOM 455 CH2 TRP A 34 -7.487 -3.383 -1.705 1.00 15.00 C ATOM 0 H TRP A 34 -3.814 1.318 1.631 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.153 1.592 -1.138 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -5.866 1.669 0.210 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -5.582 1.504 -1.511 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -3.427 -0.559 0.895 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -4.065 -3.046 0.653 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.493 0.000 -2.094 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -6.075 -4.524 -0.579 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.752 -2.008 -2.775 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -8.058 -4.249 -2.005 1.00 15.00 H new ATOM 466 N GLU A 35 -4.170 4.039 0.671 1.00 15.00 N ATOM 467 CA GLU A 35 -4.519 5.410 0.826 1.00 15.00 C ATOM 468 C GLU A 35 -3.239 6.252 0.780 1.00 15.00 C ATOM 469 O GLU A 35 -2.149 5.744 1.047 1.00 15.00 O ATOM 470 CB GLU A 35 -5.287 5.523 2.146 1.00 15.00 C ATOM 471 CG GLU A 35 -4.416 5.441 3.384 1.00 15.00 C ATOM 472 CD GLU A 35 -4.460 4.071 4.026 1.00 15.00 C ATOM 473 OE1 GLU A 35 -4.143 3.078 3.338 1.00 15.00 O ATOM 474 OE2 GLU A 35 -4.813 3.992 5.223 1.00 15.00 O1- ATOM 0 H GLU A 35 -3.980 3.562 1.552 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.158 5.786 0.027 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -5.827 6.470 2.158 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.033 4.729 2.188 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -3.387 5.683 3.118 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -4.743 6.189 4.106 1.00 15.00 H new ATOM 481 N ARG A 36 -3.366 7.532 0.461 1.00 15.00 N ATOM 482 CA ARG A 36 -2.199 8.357 0.153 1.00 15.00 C ATOM 483 C ARG A 36 -1.350 8.617 1.398 1.00 15.00 C ATOM 484 O ARG A 36 -1.870 9.030 2.433 1.00 15.00 O ATOM 485 CB ARG A 36 -2.643 9.683 -0.454 1.00 15.00 C ATOM 486 CG ARG A 36 -3.261 9.554 -1.836 1.00 15.00 C ATOM 487 CD ARG A 36 -3.781 10.892 -2.334 1.00 15.00 C ATOM 488 NE ARG A 36 -4.389 10.794 -3.661 1.00 15.00 N ATOM 489 CZ ARG A 36 -5.489 11.455 -4.026 1.00 15.00 C ATOM 490 NH1 ARG A 36 -6.111 12.251 -3.164 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 -5.959 11.322 -5.259 1.00 15.00 N ATOM 0 H ARG A 36 -4.259 8.023 0.408 1.00 15.00 H new ATOM 0 HA ARG A 36 -1.587 7.812 -0.565 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -3.366 10.152 0.213 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -1.783 10.350 -0.513 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -2.519 9.167 -2.534 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -4.077 8.832 -1.806 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -4.516 11.279 -1.628 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -2.961 11.609 -2.365 1.00 15.00 H new ATOM 0 HE ARG A 36 -3.946 10.184 -4.348 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -5.748 12.360 -2.217 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -6.952 12.754 -3.449 1.00 15.00 H new ATOM 0 HH21 ARG A 36 -5.480 10.716 -5.925 1.00 15.00 H new ATOM 0 HH22 ARG A 36 -6.800 11.826 -5.541 1.00 15.00 H new ATOM 505 N PRO A 37 -0.022 8.401 1.300 1.00 15.00 N ATOM 506 CA PRO A 37 0.894 8.533 2.443 1.00 15.00 C ATOM 507 C PRO A 37 0.959 9.951 2.997 1.00 15.00 C ATOM 508 O PRO A 37 1.103 10.157 4.204 1.00 15.00 O ATOM 509 CB PRO A 37 2.267 8.157 1.871 1.00 15.00 C ATOM 510 CG PRO A 37 1.998 7.471 0.576 1.00 15.00 C ATOM 511 CD PRO A 37 0.692 8.007 0.071 1.00 15.00 C ATOM 0 HA PRO A 37 0.563 7.906 3.271 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.884 9.043 1.722 1.00 15.00 H new ATOM 0 HB3 PRO A 37 2.809 7.503 2.554 1.00 15.00 H new ATOM 0 HG2 PRO A 37 2.798 7.664 -0.138 1.00 15.00 H new ATOM 0 HG3 PRO A 37 1.947 6.391 0.713 1.00 15.00 H new ATOM 0 HD2 PRO A 37 0.839 8.856 -0.597 1.00 15.00 H new ATOM 0 HD3 PRO A 37 0.139 7.253 -0.489 1.00 15.00 H new