USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 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 Set 1.1: A 16 SER OG : rot 93:sc= 0.601 USER MOD Set 1.2: A 19 SER OG : rot -164:sc= 2.89 USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -0.13 (180deg=-0.608) USER MOD Single : A 15 MET CE :methyl 168:sc= -0.0478 (180deg=-0.29) USER MOD Single : A 18 SER OG : rot 180:sc= 0 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= -3.51! C(o=-3.5!,f=-15!) USER MOD Single : A 27 HIS : no HD1:sc= -3.12! C(o=-3.1!,f=-6.1!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.421 X(o=-0.42,f=-0.078) USER MOD Single : A 32 SER OG : rot 48:sc= 0.161 USER MOD Single : A 33 GLN : amide:sc= -0.129 X(o=-0.13,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 57 N TRP A 11 8.155 3.880 0.442 1.00 15.00 N ATOM 58 CA TRP A 11 6.770 3.744 0.012 1.00 15.00 C ATOM 59 C TRP A 11 6.720 3.323 -1.456 1.00 15.00 C ATOM 60 O TRP A 11 7.011 4.110 -2.357 1.00 15.00 O ATOM 61 CB TRP A 11 6.002 5.056 0.230 1.00 15.00 C ATOM 62 CG TRP A 11 5.776 5.393 1.682 1.00 15.00 C ATOM 63 CD1 TRP A 11 6.705 5.827 2.585 1.00 15.00 C ATOM 64 CD2 TRP A 11 4.532 5.331 2.393 1.00 15.00 C ATOM 65 NE1 TRP A 11 6.116 6.034 3.808 1.00 15.00 N ATOM 66 CE2 TRP A 11 4.786 5.737 3.719 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.233 4.969 2.042 1.00 15.00 C ATOM 68 CZ2 TRP A 11 3.788 5.793 4.687 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.242 5.023 3.004 1.00 15.00 C ATOM 70 CH2 TRP A 11 2.524 5.433 4.312 1.00 15.00 C ATOM 0 HA TRP A 11 6.290 2.972 0.613 1.00 15.00 H new ATOM 0 HB2 TRP A 11 6.552 5.871 -0.241 1.00 15.00 H new ATOM 0 HB3 TRP A 11 5.037 4.989 -0.273 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.751 5.984 2.368 1.00 15.00 H new ATOM 0 HE1 TRP A 11 6.595 6.358 4.648 1.00 15.00 H new ATOM 0 HE3 TRP A 11 3.004 4.652 1.035 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 4.004 6.109 5.697 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.232 4.744 2.742 1.00 15.00 H new ATOM 0 HH2 TRP A 11 1.727 5.466 5.040 1.00 15.00 H new ATOM 81 N GLU A 12 6.371 2.067 -1.670 1.00 15.00 N ATOM 82 CA GLU A 12 6.396 1.447 -2.984 1.00 15.00 C ATOM 83 C GLU A 12 4.999 1.358 -3.566 1.00 15.00 C ATOM 84 O GLU A 12 4.014 1.215 -2.838 1.00 15.00 O ATOM 85 CB GLU A 12 6.976 0.039 -2.887 1.00 15.00 C ATOM 86 CG GLU A 12 8.222 -0.038 -2.027 1.00 15.00 C ATOM 87 CD GLU A 12 8.897 -1.390 -2.081 1.00 15.00 C ATOM 88 OE1 GLU A 12 8.202 -2.419 -1.967 1.00 15.00 O ATOM 89 OE2 GLU A 12 10.140 -1.423 -2.199 1.00 15.00 O1- ATOM 0 H GLU A 12 6.058 1.441 -0.928 1.00 15.00 H new ATOM 0 HA GLU A 12 7.017 2.064 -3.633 1.00 15.00 H new ATOM 0 HB2 GLU A 12 6.219 -0.631 -2.479 1.00 15.00 H new ATOM 0 HB3 GLU A 12 7.212 -0.319 -3.889 1.00 15.00 H new ATOM 0 HG2 GLU A 12 8.928 0.727 -2.351 1.00 15.00 H new ATOM 0 HG3 GLU A 12 7.958 0.189 -0.994 1.00 15.00 H new ATOM 96 N LYS A 13 4.917 1.401 -4.881 1.00 15.00 N ATOM 97 CA LYS A 13 3.649 1.245 -5.555 1.00 15.00 C ATOM 98 C LYS A 13 3.386 -0.219 -5.852 1.00 15.00 C ATOM 99 O LYS A 13 4.015 -0.824 -6.723 1.00 15.00 O ATOM 100 CB LYS A 13 3.603 2.058 -6.843 1.00 15.00 C ATOM 101 CG LYS A 13 3.134 3.477 -6.629 1.00 15.00 C ATOM 102 CD LYS A 13 1.803 3.473 -5.909 1.00 15.00 C ATOM 103 CE LYS A 13 1.014 4.731 -6.176 1.00 15.00 C ATOM 104 NZ LYS A 13 0.624 4.848 -7.606 1.00 15.00 N1+ ATOM 0 H LYS A 13 5.714 1.543 -5.501 1.00 15.00 H new ATOM 0 HA LYS A 13 2.870 1.619 -4.891 1.00 15.00 H new ATOM 0 HB2 LYS A 13 4.596 2.073 -7.292 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.939 1.565 -7.554 1.00 15.00 H new ATOM 0 HG2 LYS A 13 3.871 4.030 -6.047 1.00 15.00 H new ATOM 0 HG3 LYS A 13 3.038 3.987 -7.588 1.00 15.00 H new ATOM 0 HD2 LYS A 13 1.222 2.606 -6.225 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.971 3.371 -4.837 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.119 4.737 -5.554 1.00 15.00 H new ATOM 0 HE3 LYS A 13 1.607 5.599 -5.889 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 -0.226 5.442 -7.687 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.402 5.282 -8.144 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 0.423 3.902 -7.990 1.00 15.00 H new ATOM 118 N ARG A 14 2.466 -0.782 -5.091 1.00 15.00 N ATOM 119 CA ARG A 14 2.119 -2.182 -5.199 1.00 15.00 C ATOM 120 C ARG A 14 0.604 -2.297 -5.346 1.00 15.00 C ATOM 121 O ARG A 14 -0.136 -1.473 -4.809 1.00 15.00 O ATOM 122 CB ARG A 14 2.627 -2.920 -3.952 1.00 15.00 C ATOM 123 CG ARG A 14 2.471 -4.433 -4.007 1.00 15.00 C ATOM 124 CD ARG A 14 3.406 -5.050 -5.038 1.00 15.00 C ATOM 125 NE ARG A 14 4.804 -4.685 -4.795 1.00 15.00 N ATOM 126 CZ ARG A 14 5.822 -5.052 -5.570 1.00 15.00 C ATOM 127 NH1 ARG A 14 5.630 -5.874 -6.597 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 7.045 -4.618 -5.296 1.00 15.00 N ATOM 0 H ARG A 14 1.938 -0.277 -4.379 1.00 15.00 H new ATOM 0 HA ARG A 14 2.585 -2.637 -6.073 1.00 15.00 H new ATOM 0 HB2 ARG A 14 3.681 -2.681 -3.808 1.00 15.00 H new ATOM 0 HB3 ARG A 14 2.093 -2.544 -3.080 1.00 15.00 H new ATOM 0 HG2 ARG A 14 2.679 -4.858 -3.025 1.00 15.00 H new ATOM 0 HG3 ARG A 14 1.439 -4.685 -4.252 1.00 15.00 H new ATOM 0 HD2 ARG A 14 3.305 -6.135 -5.016 1.00 15.00 H new ATOM 0 HD3 ARG A 14 3.113 -4.722 -6.036 1.00 15.00 H new ATOM 0 HE ARG A 14 5.011 -4.111 -3.977 1.00 15.00 H new ATOM 0 HH11 ARG A 14 4.695 -6.230 -6.798 1.00 15.00 H new ATOM 0 HH12 ARG A 14 6.417 -6.149 -7.184 1.00 15.00 H new ATOM 0 HH21 ARG A 14 7.202 -4.006 -4.495 1.00 15.00 H new ATOM 0 HH22 ARG A 14 7.829 -4.896 -5.886 1.00 15.00 H new ATOM 142 N MET A 15 0.141 -3.297 -6.077 1.00 15.00 N ATOM 143 CA MET A 15 -1.284 -3.435 -6.341 1.00 15.00 C ATOM 144 C MET A 15 -1.958 -4.307 -5.285 1.00 15.00 C ATOM 145 O MET A 15 -1.426 -5.338 -4.877 1.00 15.00 O ATOM 146 CB MET A 15 -1.516 -4.015 -7.740 1.00 15.00 C ATOM 147 CG MET A 15 -2.987 -4.084 -8.131 1.00 15.00 C ATOM 148 SD MET A 15 -3.237 -4.491 -9.872 1.00 15.00 S ATOM 149 CE MET A 15 -2.437 -6.092 -9.965 1.00 15.00 C ATOM 0 H MET A 15 0.725 -4.021 -6.496 1.00 15.00 H new ATOM 0 HA MET A 15 -1.732 -2.442 -6.295 1.00 15.00 H new ATOM 0 HB2 MET A 15 -0.982 -3.407 -8.470 1.00 15.00 H new ATOM 0 HB3 MET A 15 -1.088 -5.017 -7.785 1.00 15.00 H new ATOM 0 HG2 MET A 15 -3.486 -4.831 -7.514 1.00 15.00 H new ATOM 0 HG3 MET A 15 -3.459 -3.125 -7.916 1.00 15.00 H new ATOM 0 HE1 MET A 15 -2.688 -6.570 -10.912 1.00 15.00 H new ATOM 0 HE2 MET A 15 -1.357 -5.963 -9.898 1.00 15.00 H new ATOM 0 HE3 MET A 15 -2.779 -6.718 -9.141 1.00 15.00 H new ATOM 159 N SER A 16 -3.144 -3.886 -4.880 1.00 15.00 N ATOM 160 CA SER A 16 -3.938 -4.581 -3.899 1.00 15.00 C ATOM 161 C SER A 16 -4.832 -5.584 -4.600 1.00 15.00 C ATOM 162 O SER A 16 -5.386 -5.297 -5.674 1.00 15.00 O ATOM 163 CB SER A 16 -4.771 -3.577 -3.109 1.00 15.00 C ATOM 164 OG SER A 16 -5.534 -2.756 -3.973 1.00 15.00 O ATOM 0 H SER A 16 -3.584 -3.036 -5.234 1.00 15.00 H new ATOM 0 HA SER A 16 -3.288 -5.113 -3.204 1.00 15.00 H new ATOM 0 HB2 SER A 16 -5.435 -4.108 -2.427 1.00 15.00 H new ATOM 0 HB3 SER A 16 -4.115 -2.957 -2.498 1.00 15.00 H new ATOM 0 HG SER A 16 -6.425 -3.147 -4.093 1.00 15.00 H new ATOM 170 N ARG A 17 -5.038 -6.702 -3.922 1.00 15.00 N ATOM 171 CA ARG A 17 -5.446 -7.952 -4.540 1.00 15.00 C ATOM 172 C ARG A 17 -6.883 -7.939 -5.074 1.00 15.00 C ATOM 173 O ARG A 17 -7.093 -7.924 -6.286 1.00 15.00 O ATOM 174 CB ARG A 17 -5.273 -9.062 -3.502 1.00 15.00 C ATOM 175 CG ARG A 17 -5.521 -10.453 -4.042 1.00 15.00 C ATOM 176 CD ARG A 17 -5.239 -11.527 -3.004 1.00 15.00 C ATOM 177 NE ARG A 17 -6.229 -11.521 -1.933 1.00 15.00 N ATOM 178 CZ ARG A 17 -7.125 -12.486 -1.728 1.00 15.00 C ATOM 179 NH1 ARG A 17 -7.117 -13.588 -2.467 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -8.010 -12.348 -0.753 1.00 15.00 N ATOM 0 H ARG A 17 -4.924 -6.767 -2.910 1.00 15.00 H new ATOM 0 HA ARG A 17 -4.817 -8.118 -5.415 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -4.261 -9.015 -3.100 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -5.955 -8.879 -2.672 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -6.556 -10.533 -4.374 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -4.892 -10.620 -4.916 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -5.231 -12.505 -3.486 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -4.246 -11.372 -2.582 1.00 15.00 H new ATOM 0 HE ARG A 17 -6.236 -10.723 -1.297 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -6.420 -13.704 -3.202 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -7.808 -14.319 -2.300 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -8.000 -11.511 -0.170 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -8.702 -13.079 -0.585 1.00 15.00 H new ATOM 194 N SER A 18 -7.864 -7.922 -4.185 1.00 15.00 N ATOM 195 CA SER A 18 -9.255 -8.079 -4.593 1.00 15.00 C ATOM 196 C SER A 18 -9.838 -6.778 -5.145 1.00 15.00 C ATOM 197 O SER A 18 -10.868 -6.778 -5.822 1.00 15.00 O ATOM 198 CB SER A 18 -10.090 -8.568 -3.409 1.00 15.00 C ATOM 199 OG SER A 18 -9.444 -9.650 -2.756 1.00 15.00 O ATOM 0 H SER A 18 -7.726 -7.802 -3.182 1.00 15.00 H new ATOM 0 HA SER A 18 -9.286 -8.817 -5.394 1.00 15.00 H new ATOM 0 HB2 SER A 18 -10.245 -7.751 -2.704 1.00 15.00 H new ATOM 0 HB3 SER A 18 -11.075 -8.881 -3.756 1.00 15.00 H new ATOM 0 HG SER A 18 -9.991 -9.949 -2.000 1.00 15.00 H new ATOM 205 N SER A 19 -9.198 -5.669 -4.826 1.00 15.00 N ATOM 206 CA SER A 19 -9.667 -4.367 -5.270 1.00 15.00 C ATOM 207 C SER A 19 -9.062 -3.966 -6.616 1.00 15.00 C ATOM 208 O SER A 19 -9.646 -3.162 -7.345 1.00 15.00 O ATOM 209 CB SER A 19 -9.349 -3.326 -4.205 1.00 15.00 C ATOM 210 OG SER A 19 -8.052 -3.542 -3.678 1.00 15.00 O ATOM 0 H SER A 19 -8.350 -5.642 -4.260 1.00 15.00 H new ATOM 0 HA SER A 19 -10.746 -4.425 -5.415 1.00 15.00 H new ATOM 0 HB2 SER A 19 -9.413 -2.326 -4.634 1.00 15.00 H new ATOM 0 HB3 SER A 19 -10.087 -3.377 -3.405 1.00 15.00 H new ATOM 0 HG SER A 19 -7.955 -3.049 -2.836 1.00 15.00 H new ATOM 216 N GLY A 20 -7.895 -4.521 -6.939 1.00 15.00 N ATOM 217 CA GLY A 20 -7.190 -4.115 -8.147 1.00 15.00 C ATOM 218 C GLY A 20 -6.815 -2.647 -8.097 1.00 15.00 C ATOM 219 O GLY A 20 -6.993 -1.909 -9.068 1.00 15.00 O ATOM 0 H GLY A 20 -7.426 -5.241 -6.389 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -6.290 -4.719 -8.266 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -7.818 -4.303 -9.018 1.00 15.00 H new ATOM 223 N ARG A 21 -6.277 -2.233 -6.959 1.00 15.00 N ATOM 224 CA ARG A 21 -6.051 -0.809 -6.674 1.00 15.00 C ATOM 225 C ARG A 21 -4.593 -0.542 -6.345 1.00 15.00 C ATOM 226 O ARG A 21 -3.909 -1.404 -5.836 1.00 15.00 O ATOM 227 CB ARG A 21 -6.937 -0.333 -5.518 1.00 15.00 C ATOM 228 CG ARG A 21 -8.403 -0.192 -5.892 1.00 15.00 C ATOM 229 CD ARG A 21 -9.220 0.391 -4.751 1.00 15.00 C ATOM 230 NE ARG A 21 -10.618 0.588 -5.135 1.00 15.00 N ATOM 231 CZ ARG A 21 -11.638 0.577 -4.276 1.00 15.00 C ATOM 232 NH1 ARG A 21 -11.418 0.434 -2.973 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -12.876 0.751 -4.725 1.00 15.00 N ATOM 0 H ARG A 21 -5.985 -2.861 -6.210 1.00 15.00 H new ATOM 0 HA ARG A 21 -6.315 -0.251 -7.573 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -6.848 -1.036 -4.690 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -6.568 0.628 -5.161 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -8.495 0.448 -6.770 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -8.804 -1.168 -6.166 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -9.169 -0.275 -3.889 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -8.789 1.344 -4.444 1.00 15.00 H new ATOM 0 HE ARG A 21 -10.825 0.743 -6.122 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -10.465 0.332 -2.625 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -12.202 0.426 -2.321 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -13.042 0.892 -5.721 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -13.661 0.744 -4.073 1.00 15.00 H new ATOM 247 N VAL A 22 -4.103 0.644 -6.638 1.00 15.00 N ATOM 248 CA VAL A 22 -2.717 0.950 -6.326 1.00 15.00 C ATOM 249 C VAL A 22 -2.606 1.528 -4.919 1.00 15.00 C ATOM 250 O VAL A 22 -3.084 2.625 -4.629 1.00 15.00 O ATOM 251 CB VAL A 22 -2.084 1.922 -7.347 1.00 15.00 C ATOM 252 CG1 VAL A 22 -1.770 1.191 -8.645 1.00 15.00 C ATOM 253 CG2 VAL A 22 -3.002 3.107 -7.617 1.00 15.00 C ATOM 0 H VAL A 22 -4.627 1.399 -7.082 1.00 15.00 H new ATOM 0 HA VAL A 22 -2.163 0.013 -6.381 1.00 15.00 H new ATOM 0 HB VAL A 22 -1.156 2.303 -6.922 1.00 15.00 H new ATOM 0 HG11 VAL A 22 -1.325 1.887 -9.356 1.00 15.00 H new ATOM 0 HG12 VAL A 22 -1.071 0.379 -8.445 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -2.690 0.783 -9.064 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -2.532 3.775 -8.339 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -3.950 2.749 -8.018 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -3.182 3.647 -6.687 1.00 15.00 H new ATOM 263 N TYR A 23 -2.000 0.746 -4.042 1.00 15.00 N ATOM 264 CA TYR A 23 -1.850 1.112 -2.646 1.00 15.00 C ATOM 265 C TYR A 23 -0.375 1.329 -2.333 1.00 15.00 C ATOM 266 O TYR A 23 0.497 0.702 -2.944 1.00 15.00 O ATOM 267 CB TYR A 23 -2.470 0.049 -1.725 1.00 15.00 C ATOM 268 CG TYR A 23 -1.625 -1.181 -1.451 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.634 -2.260 -2.318 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.836 -1.266 -0.307 1.00 15.00 C ATOM 271 CE1 TYR A 23 -0.877 -3.389 -2.063 1.00 15.00 C ATOM 272 CE2 TYR A 23 -0.078 -2.393 -0.045 1.00 15.00 C ATOM 273 CZ TYR A 23 -0.101 -3.450 -0.927 1.00 15.00 C ATOM 274 OH TYR A 23 0.652 -4.573 -0.669 1.00 15.00 O ATOM 0 H TYR A 23 -1.598 -0.161 -4.279 1.00 15.00 H new ATOM 0 HA TYR A 23 -2.386 2.043 -2.463 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.708 0.520 -0.771 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.413 -0.275 -2.164 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.243 -2.220 -3.209 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -0.815 -0.439 0.387 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.894 -4.220 -2.753 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.529 -2.444 0.847 1.00 15.00 H new ATOM 0 HH TYR A 23 1.141 -4.453 0.171 1.00 15.00 H new ATOM 284 N TYR A 24 -0.092 2.195 -1.378 1.00 15.00 N ATOM 285 CA TYR A 24 1.279 2.532 -1.045 1.00 15.00 C ATOM 286 C TYR A 24 1.807 1.575 0.029 1.00 15.00 C ATOM 287 O TYR A 24 1.455 1.688 1.201 1.00 15.00 O ATOM 288 CB TYR A 24 1.369 3.963 -0.493 1.00 15.00 C ATOM 289 CG TYR A 24 1.014 5.067 -1.466 1.00 15.00 C ATOM 290 CD1 TYR A 24 1.732 5.236 -2.640 1.00 15.00 C ATOM 291 CD2 TYR A 24 -0.024 5.961 -1.199 1.00 15.00 C ATOM 292 CE1 TYR A 24 1.431 6.256 -3.520 1.00 15.00 C ATOM 293 CE2 TYR A 24 -0.326 6.983 -2.076 1.00 15.00 C ATOM 294 CZ TYR A 24 0.401 7.128 -3.233 1.00 15.00 C ATOM 295 OH TYR A 24 0.100 8.153 -4.102 1.00 15.00 O ATOM 0 H TYR A 24 -0.795 2.678 -0.819 1.00 15.00 H new ATOM 0 HA TYR A 24 1.873 2.450 -1.955 1.00 15.00 H new ATOM 0 HB2 TYR A 24 0.710 4.041 0.372 1.00 15.00 H new ATOM 0 HB3 TYR A 24 2.385 4.132 -0.136 1.00 15.00 H new ATOM 0 HD1 TYR A 24 2.541 4.558 -2.870 1.00 15.00 H new ATOM 0 HD2 TYR A 24 -0.600 5.851 -0.292 1.00 15.00 H new ATOM 0 HE1 TYR A 24 2.000 6.371 -4.431 1.00 15.00 H new ATOM 0 HE2 TYR A 24 -1.132 7.667 -1.853 1.00 15.00 H new ATOM 0 HH TYR A 24 -0.652 8.672 -3.748 1.00 15.00 H new ATOM 305 N PHE A 25 2.626 0.609 -0.368 1.00 15.00 N ATOM 306 CA PHE A 25 3.213 -0.310 0.601 1.00 15.00 C ATOM 307 C PHE A 25 4.535 0.243 1.106 1.00 15.00 C ATOM 308 O PHE A 25 5.493 0.379 0.357 1.00 15.00 O ATOM 309 CB PHE A 25 3.427 -1.720 0.016 1.00 15.00 C ATOM 310 CG PHE A 25 4.361 -2.564 0.855 1.00 15.00 C ATOM 311 CD1 PHE A 25 3.904 -3.282 1.955 1.00 15.00 C ATOM 312 CD2 PHE A 25 5.715 -2.592 0.564 1.00 15.00 C ATOM 313 CE1 PHE A 25 4.785 -4.001 2.739 1.00 15.00 C ATOM 314 CE2 PHE A 25 6.590 -3.317 1.339 1.00 15.00 C ATOM 315 CZ PHE A 25 6.130 -4.017 2.429 1.00 15.00 C ATOM 0 H PHE A 25 2.896 0.442 -1.337 1.00 15.00 H new ATOM 0 HA PHE A 25 2.508 -0.402 1.427 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.464 -2.224 -0.068 1.00 15.00 H new ATOM 0 HB3 PHE A 25 3.830 -1.633 -0.993 1.00 15.00 H new ATOM 0 HD1 PHE A 25 2.852 -3.277 2.198 1.00 15.00 H new ATOM 0 HD2 PHE A 25 6.089 -2.037 -0.283 1.00 15.00 H new ATOM 0 HE1 PHE A 25 4.422 -4.551 3.595 1.00 15.00 H new ATOM 0 HE2 PHE A 25 7.641 -3.336 1.091 1.00 15.00 H new ATOM 0 HZ PHE A 25 6.820 -4.578 3.042 1.00 15.00 H new ATOM 325 N ASN A 26 4.583 0.551 2.381 1.00 15.00 N ATOM 326 CA ASN A 26 5.795 1.055 2.998 1.00 15.00 C ATOM 327 C ASN A 26 6.436 -0.063 3.811 1.00 15.00 C ATOM 328 O ASN A 26 5.749 -0.769 4.535 1.00 15.00 O ATOM 329 CB ASN A 26 5.425 2.298 3.845 1.00 15.00 C ATOM 330 CG ASN A 26 5.763 2.237 5.334 1.00 15.00 C ATOM 331 OD1 ASN A 26 6.790 1.711 5.755 1.00 15.00 O ATOM 332 ND2 ASN A 26 4.886 2.802 6.148 1.00 15.00 N ATOM 0 H ASN A 26 3.792 0.462 3.018 1.00 15.00 H new ATOM 0 HA ASN A 26 6.532 1.369 2.259 1.00 15.00 H new ATOM 0 HB2 ASN A 26 5.929 3.164 3.417 1.00 15.00 H new ATOM 0 HB3 ASN A 26 4.353 2.471 3.746 1.00 15.00 H new ATOM 0 HD21 ASN A 26 5.054 2.808 7.154 1.00 15.00 H new ATOM 0 HD22 ASN A 26 4.042 3.231 5.769 1.00 15.00 H new ATOM 339 N HIS A 27 7.744 -0.252 3.676 1.00 15.00 N ATOM 340 CA HIS A 27 8.431 -1.247 4.500 1.00 15.00 C ATOM 341 C HIS A 27 9.471 -0.621 5.413 1.00 15.00 C ATOM 342 O HIS A 27 10.169 -1.333 6.125 1.00 15.00 O ATOM 343 CB HIS A 27 9.072 -2.372 3.676 1.00 15.00 C ATOM 344 CG HIS A 27 9.836 -1.932 2.473 1.00 15.00 C ATOM 345 ND1 HIS A 27 11.037 -1.252 2.522 1.00 15.00 N ATOM 346 CD2 HIS A 27 9.556 -2.101 1.170 1.00 15.00 C ATOM 347 CE1 HIS A 27 11.457 -1.023 1.289 1.00 15.00 C ATOM 348 NE2 HIS A 27 10.575 -1.530 0.455 1.00 15.00 N ATOM 0 H HIS A 27 8.340 0.255 3.022 1.00 15.00 H new ATOM 0 HA HIS A 27 7.649 -1.691 5.116 1.00 15.00 H new ATOM 0 HB2 HIS A 27 9.742 -2.937 4.324 1.00 15.00 H new ATOM 0 HB3 HIS A 27 8.287 -3.057 3.356 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.687 -2.596 0.762 1.00 15.00 H new ATOM 0 HE1 HIS A 27 12.366 -0.509 1.014 1.00 15.00 H new ATOM 0 HE2 HIS A 27 10.640 -1.502 -0.563 1.00 15.00 H new ATOM 357 N ILE A 28 9.567 0.704 5.424 1.00 15.00 N ATOM 358 CA ILE A 28 10.426 1.357 6.400 1.00 15.00 C ATOM 359 C ILE A 28 9.766 1.260 7.768 1.00 15.00 C ATOM 360 O ILE A 28 10.411 0.944 8.765 1.00 15.00 O ATOM 361 CB ILE A 28 10.779 2.838 6.067 1.00 15.00 C ATOM 362 CG1 ILE A 28 9.536 3.713 5.806 1.00 15.00 C ATOM 363 CG2 ILE A 28 11.728 2.898 4.879 1.00 15.00 C ATOM 364 CD1 ILE A 28 8.912 3.532 4.441 1.00 15.00 C ATOM 0 H ILE A 28 9.075 1.331 4.787 1.00 15.00 H new ATOM 0 HA ILE A 28 11.381 0.833 6.383 1.00 15.00 H new ATOM 0 HB ILE A 28 11.269 3.250 6.949 1.00 15.00 H new ATOM 0 HG12 ILE A 28 8.786 3.491 6.566 1.00 15.00 H new ATOM 0 HG13 ILE A 28 9.813 4.760 5.928 1.00 15.00 H new ATOM 0 HG21 ILE A 28 11.967 3.938 4.656 1.00 15.00 H new ATOM 0 HG22 ILE A 28 12.644 2.358 5.118 1.00 15.00 H new ATOM 0 HG23 ILE A 28 11.253 2.441 4.011 1.00 15.00 H new ATOM 0 HD11 ILE A 28 8.045 4.186 4.347 1.00 15.00 H new ATOM 0 HD12 ILE A 28 9.642 3.784 3.671 1.00 15.00 H new ATOM 0 HD13 ILE A 28 8.599 2.495 4.319 1.00 15.00 H new ATOM 376 N THR A 29 8.473 1.530 7.796 1.00 15.00 N ATOM 377 CA THR A 29 7.652 1.276 8.964 1.00 15.00 C ATOM 378 C THR A 29 7.061 -0.138 8.894 1.00 15.00 C ATOM 379 O THR A 29 6.650 -0.707 9.907 1.00 15.00 O ATOM 380 CB THR A 29 6.509 2.306 9.062 1.00 15.00 C ATOM 381 OG1 THR A 29 7.012 3.617 8.775 1.00 15.00 O ATOM 382 CG2 THR A 29 5.876 2.296 10.446 1.00 15.00 C ATOM 0 H THR A 29 7.964 1.932 7.009 1.00 15.00 H new ATOM 0 HA THR A 29 8.282 1.364 9.849 1.00 15.00 H new ATOM 0 HB THR A 29 5.745 2.035 8.333 1.00 15.00 H new ATOM 0 HG1 THR A 29 6.282 4.268 8.837 1.00 15.00 H new ATOM 0 HG21 THR A 29 5.073 3.033 10.484 1.00 15.00 H new ATOM 0 HG22 THR A 29 5.470 1.306 10.653 1.00 15.00 H new ATOM 0 HG23 THR A 29 6.631 2.542 11.193 1.00 15.00 H new ATOM 390 N ASN A 30 7.031 -0.690 7.671 1.00 15.00 N ATOM 391 CA ASN A 30 6.377 -1.976 7.396 1.00 15.00 C ATOM 392 C ASN A 30 4.876 -1.842 7.648 1.00 15.00 C ATOM 393 O ASN A 30 4.295 -2.473 8.531 1.00 15.00 O ATOM 394 CB ASN A 30 7.002 -3.122 8.211 1.00 15.00 C ATOM 395 CG ASN A 30 6.384 -4.480 7.909 1.00 15.00 C ATOM 396 OD1 ASN A 30 6.730 -5.131 6.923 1.00 15.00 O ATOM 397 ND2 ASN A 30 5.490 -4.931 8.776 1.00 15.00 N ATOM 0 H ASN A 30 7.457 -0.259 6.850 1.00 15.00 H new ATOM 0 HA ASN A 30 6.533 -2.236 6.349 1.00 15.00 H new ATOM 0 HB2 ASN A 30 8.072 -3.163 8.006 1.00 15.00 H new ATOM 0 HB3 ASN A 30 6.889 -2.907 9.274 1.00 15.00 H new ATOM 0 HD21 ASN A 30 5.063 -5.847 8.638 1.00 15.00 H new ATOM 0 HD22 ASN A 30 5.229 -4.362 9.581 1.00 15.00 H new ATOM 404 N ALA A 31 4.282 -0.936 6.897 1.00 15.00 N ATOM 405 CA ALA A 31 2.858 -0.686 6.943 1.00 15.00 C ATOM 406 C ALA A 31 2.322 -0.588 5.522 1.00 15.00 C ATOM 407 O ALA A 31 2.796 0.224 4.724 1.00 15.00 O ATOM 408 CB ALA A 31 2.565 0.592 7.716 1.00 15.00 C ATOM 0 H ALA A 31 4.782 -0.347 6.231 1.00 15.00 H new ATOM 0 HA ALA A 31 2.363 -1.509 7.458 1.00 15.00 H new ATOM 0 HB1 ALA A 31 1.489 0.764 7.740 1.00 15.00 H new ATOM 0 HB2 ALA A 31 2.940 0.495 8.735 1.00 15.00 H new ATOM 0 HB3 ALA A 31 3.056 1.434 7.227 1.00 15.00 H new ATOM 414 N SER A 32 1.349 -1.418 5.208 1.00 15.00 N ATOM 415 CA SER A 32 0.764 -1.440 3.881 1.00 15.00 C ATOM 416 C SER A 32 -0.408 -0.470 3.814 1.00 15.00 C ATOM 417 O SER A 32 -1.512 -0.777 4.264 1.00 15.00 O ATOM 418 CB SER A 32 0.317 -2.861 3.557 1.00 15.00 C ATOM 419 OG SER A 32 -0.354 -3.435 4.668 1.00 15.00 O ATOM 0 H SER A 32 0.943 -2.091 5.858 1.00 15.00 H new ATOM 0 HA SER A 32 1.503 -1.126 3.143 1.00 15.00 H new ATOM 0 HB2 SER A 32 -0.344 -2.852 2.690 1.00 15.00 H new ATOM 0 HB3 SER A 32 1.182 -3.469 3.293 1.00 15.00 H new ATOM 0 HG SER A 32 -1.021 -2.803 5.010 1.00 15.00 H new ATOM 425 N GLN A 33 -0.153 0.715 3.275 1.00 15.00 N ATOM 426 CA GLN A 33 -1.107 1.806 3.360 1.00 15.00 C ATOM 427 C GLN A 33 -1.734 2.135 2.015 1.00 15.00 C ATOM 428 O GLN A 33 -1.108 2.737 1.158 1.00 15.00 O ATOM 429 CB GLN A 33 -0.436 3.060 3.914 1.00 15.00 C ATOM 430 CG GLN A 33 0.128 2.895 5.318 1.00 15.00 C ATOM 431 CD GLN A 33 -0.895 2.367 6.305 1.00 15.00 C ATOM 432 OE1 GLN A 33 -0.985 1.164 6.544 1.00 15.00 O ATOM 433 NE2 GLN A 33 -1.685 3.260 6.876 1.00 15.00 N ATOM 0 H GLN A 33 0.707 0.942 2.775 1.00 15.00 H new ATOM 0 HA GLN A 33 -1.899 1.474 4.032 1.00 15.00 H new ATOM 0 HB2 GLN A 33 0.371 3.354 3.242 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -1.160 3.875 3.918 1.00 15.00 H new ATOM 0 HG2 GLN A 33 0.979 2.215 5.285 1.00 15.00 H new ATOM 0 HG3 GLN A 33 0.502 3.857 5.669 1.00 15.00 H new ATOM 0 HE21 GLN A 33 -1.581 4.250 6.653 1.00 15.00 H new ATOM 0 HE22 GLN A 33 -2.399 2.959 7.540 1.00 15.00 H new ATOM 442 N TRP A 34 -2.977 1.739 1.849 1.00 15.00 N ATOM 443 CA TRP A 34 -3.775 2.165 0.708 1.00 15.00 C ATOM 444 C TRP A 34 -4.074 3.625 0.879 1.00 15.00 C ATOM 445 O TRP A 34 -4.112 4.407 -0.073 1.00 15.00 O ATOM 446 CB TRP A 34 -5.108 1.430 0.679 1.00 15.00 C ATOM 447 CG TRP A 34 -5.005 -0.052 0.589 1.00 15.00 C ATOM 448 CD1 TRP A 34 -3.994 -0.851 1.030 1.00 15.00 C ATOM 449 CD2 TRP A 34 -5.993 -0.913 0.057 1.00 15.00 C ATOM 450 NE1 TRP A 34 -4.296 -2.158 0.779 1.00 15.00 N ATOM 451 CE2 TRP A 34 -5.528 -2.223 0.196 1.00 15.00 C ATOM 452 CE3 TRP A 34 -7.231 -0.690 -0.523 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -6.268 -3.319 -0.222 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.973 -1.773 -0.938 1.00 15.00 C ATOM 455 CH2 TRP A 34 -7.489 -3.075 -0.779 1.00 15.00 C ATOM 0 H TRP A 34 -3.465 1.117 2.493 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.225 1.958 -0.210 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -5.667 1.687 1.579 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -5.687 1.792 -0.171 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -3.090 -0.503 1.507 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -3.698 -2.956 0.992 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.607 0.315 -0.647 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -5.892 -4.326 -0.111 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.940 -1.615 -1.392 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -8.096 -3.907 -1.105 1.00 15.00 H new ATOM 466 N GLU A 35 -4.321 3.957 2.129 1.00 15.00 N ATOM 467 CA GLU A 35 -4.566 5.303 2.538 1.00 15.00 C ATOM 468 C GLU A 35 -3.240 6.068 2.485 1.00 15.00 C ATOM 469 O GLU A 35 -2.266 5.709 3.148 1.00 15.00 O ATOM 470 CB GLU A 35 -5.215 5.274 3.931 1.00 15.00 C ATOM 471 CG GLU A 35 -4.302 4.788 5.046 1.00 15.00 C ATOM 472 CD GLU A 35 -4.906 4.995 6.418 1.00 15.00 C ATOM 473 OE1 GLU A 35 -5.833 4.245 6.785 1.00 15.00 O1- ATOM 474 OE2 GLU A 35 -4.462 5.921 7.134 1.00 15.00 O ATOM 0 H GLU A 35 -4.355 3.281 2.892 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.260 5.824 1.878 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -5.563 6.277 4.176 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.095 4.632 3.894 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -4.089 3.729 4.902 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -3.350 5.315 4.988 1.00 15.00 H new ATOM 481 N ARG A 36 -3.207 7.099 1.658 1.00 15.00 N ATOM 482 CA ARG A 36 -1.957 7.737 1.255 1.00 15.00 C ATOM 483 C ARG A 36 -1.297 8.511 2.400 1.00 15.00 C ATOM 484 O ARG A 36 -1.976 9.069 3.263 1.00 15.00 O ATOM 485 CB ARG A 36 -2.236 8.680 0.083 1.00 15.00 C ATOM 486 CG ARG A 36 -3.156 9.822 0.454 1.00 15.00 C ATOM 487 CD ARG A 36 -3.475 10.715 -0.731 1.00 15.00 C ATOM 488 NE ARG A 36 -4.349 11.822 -0.347 1.00 15.00 N ATOM 489 CZ ARG A 36 -5.073 12.545 -1.199 1.00 15.00 C ATOM 490 NH1 ARG A 36 -5.025 12.307 -2.504 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 -5.844 13.516 -0.732 1.00 15.00 N ATOM 0 H ARG A 36 -4.040 7.519 1.246 1.00 15.00 H new ATOM 0 HA ARG A 36 -1.261 6.952 0.960 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -1.293 9.084 -0.284 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -2.680 8.113 -0.735 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -4.083 9.420 0.863 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -2.693 10.418 1.240 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -2.549 11.109 -1.150 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -3.954 10.126 -1.513 1.00 15.00 H new ATOM 0 HE ARG A 36 -4.408 12.057 0.644 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -4.428 11.563 -2.865 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -5.585 12.868 -3.146 1.00 15.00 H new ATOM 0 HH21 ARG A 36 -5.878 13.703 0.270 1.00 15.00 H new ATOM 0 HH22 ARG A 36 -6.403 14.077 -1.375 1.00 15.00 H new ATOM 505 N PRO A 37 0.051 8.568 2.395 1.00 15.00 N ATOM 506 CA PRO A 37 0.831 9.300 3.401 1.00 15.00 C ATOM 507 C PRO A 37 0.611 10.812 3.319 1.00 15.00 C ATOM 508 O PRO A 37 0.733 11.525 4.315 1.00 15.00 O ATOM 509 CB PRO A 37 2.288 8.954 3.057 1.00 15.00 C ATOM 510 CG PRO A 37 2.255 8.566 1.619 1.00 15.00 C ATOM 511 CD PRO A 37 0.921 7.908 1.405 1.00 15.00 C ATOM 0 HA PRO A 37 0.543 9.021 4.415 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.947 9.806 3.222 1.00 15.00 H new ATOM 0 HB3 PRO A 37 2.659 8.139 3.679 1.00 15.00 H new ATOM 0 HG2 PRO A 37 2.369 9.438 0.976 1.00 15.00 H new ATOM 0 HG3 PRO A 37 3.071 7.884 1.379 1.00 15.00 H new ATOM 0 HD2 PRO A 37 0.558 8.058 0.388 1.00 15.00 H new ATOM 0 HD3 PRO A 37 0.973 6.832 1.570 1.00 15.00 H new