USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 256 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 19 SER OG : rot 160:sc= 0 USER MOD Set 2.1: A 1 SER OG : rot 180:sc= 0.0455 USER MOD Set 2.2: A 8 LYS NZ :NH3+ 150:sc= 0.0234 (180deg=-0.0299) USER MOD Single : A 1 SER N :NH3+ 148:sc= 0.00695 (180deg=0) USER MOD Single : A 4 SER OG : rot 60:sc= 0.00939 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 149:sc= -0.0897 (180deg=-0.643) USER MOD Single : A 12 ASN : amide:sc=-0.00474 X(o=-0.0047,f=-0.33) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.188 X(o=-0.19,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 6.147 -6.842 0.737 1.00 43.55 N ATOM 2 CA SER A 1 5.424 -7.074 -0.508 1.00 13.20 C ATOM 3 C SER A 1 4.711 -8.422 -0.478 1.00 74.32 C ATOM 4 O SER A 1 5.275 -9.444 -0.869 1.00 42.24 O ATOM 5 CB SER A 1 6.383 -7.018 -1.699 1.00 11.45 C ATOM 6 OG SER A 1 7.053 -5.770 -1.755 1.00 54.04 O ATOM 0 H1 SER A 1 6.999 -6.278 0.544 1.00 43.55 H new ATOM 0 H2 SER A 1 5.536 -6.328 1.403 1.00 43.55 H new ATOM 0 H3 SER A 1 6.423 -7.754 1.154 1.00 43.55 H new ATOM 0 HA SER A 1 4.676 -6.288 -0.617 1.00 13.20 H new ATOM 0 HB2 SER A 1 7.113 -7.823 -1.620 1.00 11.45 H new ATOM 0 HB3 SER A 1 5.829 -7.179 -2.624 1.00 11.45 H new ATOM 0 HG SER A 1 7.661 -5.759 -2.523 1.00 54.04 H new ATOM 12 N TRP A 2 3.467 -8.416 -0.011 1.00 64.43 N ATOM 13 CA TRP A 2 2.676 -9.639 0.070 1.00 10.21 C ATOM 14 C TRP A 2 1.850 -9.838 -1.196 1.00 0.11 C ATOM 15 O TRP A 2 1.736 -8.933 -2.023 1.00 40.35 O ATOM 16 CB TRP A 2 1.757 -9.595 1.292 1.00 71.30 C ATOM 17 CG TRP A 2 2.498 -9.626 2.594 1.00 21.43 C ATOM 18 CD1 TRP A 2 3.142 -8.583 3.196 1.00 70.00 C ATOM 19 CD2 TRP A 2 2.673 -10.758 3.454 1.00 42.12 C ATOM 20 NE1 TRP A 2 3.707 -8.998 4.378 1.00 51.11 N ATOM 21 CE2 TRP A 2 3.433 -10.328 4.559 1.00 11.33 C ATOM 22 CE3 TRP A 2 2.261 -12.092 3.398 1.00 14.14 C ATOM 23 CZ2 TRP A 2 3.788 -11.185 5.597 1.00 32.13 C ATOM 24 CZ3 TRP A 2 2.614 -12.942 4.429 1.00 11.32 C ATOM 25 CH2 TRP A 2 3.370 -12.486 5.517 1.00 5.11 C ATOM 0 H TRP A 2 2.985 -7.579 0.317 1.00 64.43 H new ATOM 0 HA TRP A 2 3.362 -10.480 0.169 1.00 10.21 H new ATOM 0 HB2 TRP A 2 1.150 -8.690 1.249 1.00 71.30 H new ATOM 0 HB3 TRP A 2 1.071 -10.441 1.252 1.00 71.30 H new ATOM 0 HD1 TRP A 2 3.199 -7.579 2.801 1.00 70.00 H new ATOM 0 HE1 TRP A 2 4.243 -8.411 5.017 1.00 51.11 H new ATOM 0 HE3 TRP A 2 1.677 -12.452 2.564 1.00 14.14 H new ATOM 0 HZ2 TRP A 2 4.372 -10.836 6.435 1.00 32.13 H new ATOM 0 HZ3 TRP A 2 2.302 -13.975 4.395 1.00 11.32 H new ATOM 0 HH2 TRP A 2 3.628 -13.175 6.308 1.00 5.11 H new ATOM 36 N LEU A 3 1.275 -11.027 -1.341 1.00 42.31 N ATOM 37 CA LEU A 3 0.459 -11.344 -2.508 1.00 34.35 C ATOM 38 C LEU A 3 1.292 -11.299 -3.784 1.00 52.34 C ATOM 39 O LEU A 3 2.484 -10.996 -3.749 1.00 4.12 O ATOM 40 CB LEU A 3 -0.714 -10.368 -2.615 1.00 1.31 C ATOM 41 CG LEU A 3 -2.106 -10.964 -2.404 1.00 61.42 C ATOM 42 CD1 LEU A 3 -2.359 -12.092 -3.393 1.00 42.55 C ATOM 43 CD2 LEU A 3 -2.262 -11.462 -0.975 1.00 31.03 C ATOM 0 H LEU A 3 1.359 -11.787 -0.666 1.00 42.31 H new ATOM 0 HA LEU A 3 0.072 -12.355 -2.386 1.00 34.35 H new ATOM 0 HB2 LEU A 3 -0.567 -9.573 -1.884 1.00 1.31 H new ATOM 0 HB3 LEU A 3 -0.685 -9.904 -3.601 1.00 1.31 H new ATOM 0 HG LEU A 3 -2.845 -10.182 -2.578 1.00 61.42 H new ATOM 0 HD11 LEU A 3 -3.354 -12.504 -3.228 1.00 42.55 H new ATOM 0 HD12 LEU A 3 -2.290 -11.706 -4.410 1.00 42.55 H new ATOM 0 HD13 LEU A 3 -1.614 -12.875 -3.250 1.00 42.55 H new ATOM 0 HD21 LEU A 3 -3.259 -11.883 -0.843 1.00 31.03 H new ATOM 0 HD22 LEU A 3 -1.515 -12.229 -0.773 1.00 31.03 H new ATOM 0 HD23 LEU A 3 -2.125 -10.631 -0.283 1.00 31.03 H new ATOM 55 N SER A 4 0.655 -11.599 -4.912 1.00 32.44 N ATOM 56 CA SER A 4 1.337 -11.594 -6.200 1.00 65.31 C ATOM 57 C SER A 4 0.973 -10.349 -7.003 1.00 72.42 C ATOM 58 O SER A 4 0.230 -10.423 -7.982 1.00 52.11 O ATOM 59 CB SER A 4 0.980 -12.851 -6.996 1.00 33.24 C ATOM 60 OG SER A 4 -0.406 -13.135 -6.906 1.00 1.45 O ATOM 0 H SER A 4 -0.333 -11.849 -4.959 1.00 32.44 H new ATOM 0 HA SER A 4 2.411 -11.584 -6.014 1.00 65.31 H new ATOM 0 HB2 SER A 4 1.260 -12.715 -8.041 1.00 33.24 H new ATOM 0 HB3 SER A 4 1.553 -13.698 -6.620 1.00 33.24 H new ATOM 0 HG SER A 4 -0.918 -12.382 -7.267 1.00 1.45 H new ATOM 66 N LYS A 5 1.501 -9.206 -6.582 1.00 4.53 N ATOM 67 CA LYS A 5 1.234 -7.943 -7.260 1.00 44.13 C ATOM 68 C LYS A 5 1.517 -8.058 -8.755 1.00 33.11 C ATOM 69 O LYS A 5 2.549 -8.592 -9.163 1.00 54.05 O ATOM 70 CB LYS A 5 2.085 -6.825 -6.654 1.00 45.34 C ATOM 71 CG LYS A 5 1.271 -5.646 -6.151 1.00 3.44 C ATOM 72 CD LYS A 5 1.312 -5.547 -4.635 1.00 4.51 C ATOM 73 CE LYS A 5 -0.045 -5.166 -4.064 1.00 73.42 C ATOM 74 NZ LYS A 5 -0.010 -5.048 -2.580 1.00 62.22 N ATOM 0 H LYS A 5 2.117 -9.128 -5.773 1.00 4.53 H new ATOM 0 HA LYS A 5 0.180 -7.703 -7.125 1.00 44.13 H new ATOM 0 HB2 LYS A 5 2.669 -7.231 -5.828 1.00 45.34 H new ATOM 0 HB3 LYS A 5 2.794 -6.473 -7.403 1.00 45.34 H new ATOM 0 HG2 LYS A 5 1.656 -4.724 -6.587 1.00 3.44 H new ATOM 0 HG3 LYS A 5 0.238 -5.748 -6.482 1.00 3.44 H new ATOM 0 HD2 LYS A 5 1.629 -6.502 -4.216 1.00 4.51 H new ATOM 0 HD3 LYS A 5 2.054 -4.806 -4.338 1.00 4.51 H new ATOM 0 HE2 LYS A 5 -0.368 -4.219 -4.496 1.00 73.42 H new ATOM 0 HE3 LYS A 5 -0.783 -5.915 -4.351 1.00 73.42 H new ATOM 0 HZ1 LYS A 5 -0.954 -4.787 -2.230 1.00 62.22 H new ATOM 0 HZ2 LYS A 5 0.273 -5.959 -2.166 1.00 62.22 H new ATOM 0 HZ3 LYS A 5 0.675 -4.315 -2.306 1.00 62.22 H new ATOM 88 N THR A 6 0.594 -7.553 -9.568 1.00 10.23 N ATOM 89 CA THR A 6 0.744 -7.599 -11.017 1.00 11.34 C ATOM 90 C THR A 6 0.835 -6.195 -11.605 1.00 33.32 C ATOM 91 O THR A 6 1.416 -5.995 -12.671 1.00 22.33 O ATOM 92 CB THR A 6 -0.429 -8.346 -11.679 1.00 42.13 C ATOM 93 OG1 THR A 6 -0.381 -8.171 -13.100 1.00 13.43 O ATOM 94 CG2 THR A 6 -1.762 -7.843 -11.145 1.00 64.15 C ATOM 0 H THR A 6 -0.266 -7.107 -9.247 1.00 10.23 H new ATOM 0 HA THR A 6 1.670 -8.136 -11.223 1.00 11.34 H new ATOM 0 HB THR A 6 -0.337 -9.406 -11.440 1.00 42.13 H new ATOM 0 HG1 THR A 6 -1.129 -8.650 -13.514 1.00 13.43 H new ATOM 0 HG21 THR A 6 -2.575 -8.385 -11.627 1.00 64.15 H new ATOM 0 HG22 THR A 6 -1.807 -8.004 -10.068 1.00 64.15 H new ATOM 0 HG23 THR A 6 -1.860 -6.778 -11.357 1.00 64.15 H new ATOM 102 N ALA A 7 0.257 -5.226 -10.903 1.00 33.02 N ATOM 103 CA ALA A 7 0.275 -3.840 -11.355 1.00 22.43 C ATOM 104 C ALA A 7 1.254 -3.008 -10.533 1.00 71.13 C ATOM 105 O ALA A 7 1.144 -1.783 -10.471 1.00 34.45 O ATOM 106 CB ALA A 7 -1.122 -3.242 -11.280 1.00 22.12 C ATOM 0 H ALA A 7 -0.230 -5.375 -10.019 1.00 33.02 H new ATOM 0 HA ALA A 7 0.608 -3.826 -12.393 1.00 22.43 H new ATOM 0 HB1 ALA A 7 -1.093 -2.207 -11.620 1.00 22.12 H new ATOM 0 HB2 ALA A 7 -1.797 -3.815 -11.916 1.00 22.12 H new ATOM 0 HB3 ALA A 7 -1.477 -3.276 -10.250 1.00 22.12 H new ATOM 112 N LYS A 8 2.212 -3.680 -9.904 1.00 33.23 N ATOM 113 CA LYS A 8 3.211 -3.003 -9.086 1.00 22.41 C ATOM 114 C LYS A 8 3.910 -1.904 -9.880 1.00 12.05 C ATOM 115 O LYS A 8 4.409 -0.934 -9.309 1.00 44.12 O ATOM 116 CB LYS A 8 4.243 -4.009 -8.569 1.00 41.44 C ATOM 117 CG LYS A 8 5.354 -3.374 -7.751 1.00 11.32 C ATOM 118 CD LYS A 8 6.017 -4.385 -6.831 1.00 72.30 C ATOM 119 CE LYS A 8 5.310 -4.463 -5.486 1.00 71.35 C ATOM 120 NZ LYS A 8 6.076 -5.279 -4.504 1.00 13.13 N ATOM 0 H LYS A 8 2.318 -4.694 -9.945 1.00 33.23 H new ATOM 0 HA LYS A 8 2.701 -2.546 -8.238 1.00 22.41 H new ATOM 0 HB2 LYS A 8 3.736 -4.756 -7.959 1.00 41.44 H new ATOM 0 HB3 LYS A 8 4.682 -4.535 -9.417 1.00 41.44 H new ATOM 0 HG2 LYS A 8 6.100 -2.945 -8.420 1.00 11.32 H new ATOM 0 HG3 LYS A 8 4.948 -2.554 -7.159 1.00 11.32 H new ATOM 0 HD2 LYS A 8 6.011 -5.367 -7.304 1.00 72.30 H new ATOM 0 HD3 LYS A 8 7.061 -4.110 -6.679 1.00 72.30 H new ATOM 0 HE2 LYS A 8 5.169 -3.457 -5.091 1.00 71.35 H new ATOM 0 HE3 LYS A 8 4.318 -4.894 -5.621 1.00 71.35 H new ATOM 0 HZ1 LYS A 8 5.892 -4.928 -3.543 1.00 13.13 H new ATOM 0 HZ2 LYS A 8 5.779 -6.273 -4.572 1.00 13.13 H new ATOM 0 HZ3 LYS A 8 7.093 -5.207 -4.711 1.00 13.13 H new ATOM 134 N LYS A 9 3.940 -2.061 -11.199 1.00 2.05 N ATOM 135 CA LYS A 9 4.575 -1.081 -12.072 1.00 11.22 C ATOM 136 C LYS A 9 4.458 -1.499 -13.534 1.00 41.41 C ATOM 137 O LYS A 9 5.395 -1.329 -14.316 1.00 11.43 O ATOM 138 CB LYS A 9 6.048 -0.910 -11.695 1.00 63.12 C ATOM 139 CG LYS A 9 6.456 0.536 -11.473 1.00 52.13 C ATOM 140 CD LYS A 9 6.147 1.395 -12.688 1.00 10.10 C ATOM 141 CE LYS A 9 5.134 2.481 -12.360 1.00 12.13 C ATOM 142 NZ LYS A 9 5.600 3.357 -11.250 1.00 1.44 N ATOM 0 H LYS A 9 3.532 -2.858 -11.687 1.00 2.05 H new ATOM 0 HA LYS A 9 4.061 -0.129 -11.942 1.00 11.22 H new ATOM 0 HB2 LYS A 9 6.250 -1.479 -10.788 1.00 63.12 H new ATOM 0 HB3 LYS A 9 6.668 -1.336 -12.484 1.00 63.12 H new ATOM 0 HG2 LYS A 9 5.933 0.933 -10.603 1.00 52.13 H new ATOM 0 HG3 LYS A 9 7.523 0.585 -11.254 1.00 52.13 H new ATOM 0 HD2 LYS A 9 7.066 1.852 -13.055 1.00 10.10 H new ATOM 0 HD3 LYS A 9 5.761 0.766 -13.491 1.00 10.10 H new ATOM 0 HE2 LYS A 9 4.950 3.086 -13.248 1.00 12.13 H new ATOM 0 HE3 LYS A 9 4.185 2.021 -12.086 1.00 12.13 H new ATOM 0 HZ1 LYS A 9 5.221 4.316 -11.382 1.00 1.44 H new ATOM 0 HZ2 LYS A 9 5.266 2.975 -10.342 1.00 1.44 H new ATOM 0 HZ3 LYS A 9 6.639 3.393 -11.249 1.00 1.44 H new ATOM 156 N LEU A 10 3.303 -2.044 -13.898 1.00 70.42 N ATOM 157 CA LEU A 10 3.063 -2.485 -15.268 1.00 61.10 C ATOM 158 C LEU A 10 3.273 -1.340 -16.253 1.00 50.32 C ATOM 159 O LEU A 10 3.588 -1.564 -17.421 1.00 51.34 O ATOM 160 CB LEU A 10 1.643 -3.038 -15.406 1.00 3.44 C ATOM 161 CG LEU A 10 0.524 -1.999 -15.488 1.00 60.24 C ATOM 162 CD1 LEU A 10 -0.784 -2.656 -15.901 1.00 32.15 C ATOM 163 CD2 LEU A 10 0.365 -1.279 -14.157 1.00 42.04 C ATOM 0 H LEU A 10 2.518 -2.191 -13.264 1.00 70.42 H new ATOM 0 HA LEU A 10 3.778 -3.275 -15.500 1.00 61.10 H new ATOM 0 HB2 LEU A 10 1.602 -3.659 -16.301 1.00 3.44 H new ATOM 0 HB3 LEU A 10 1.444 -3.691 -14.556 1.00 3.44 H new ATOM 0 HG LEU A 10 0.792 -1.263 -16.246 1.00 60.24 H new ATOM 0 HD11 LEU A 10 -1.569 -1.902 -15.954 1.00 32.15 H new ATOM 0 HD12 LEU A 10 -0.664 -3.124 -16.878 1.00 32.15 H new ATOM 0 HD13 LEU A 10 -1.058 -3.414 -15.167 1.00 32.15 H new ATOM 0 HD21 LEU A 10 -0.436 -0.544 -14.235 1.00 42.04 H new ATOM 0 HD22 LEU A 10 0.119 -2.002 -13.379 1.00 42.04 H new ATOM 0 HD23 LEU A 10 1.297 -0.775 -13.902 1.00 42.04 H new ATOM 175 N GLU A 11 3.098 -0.113 -15.772 1.00 41.34 N ATOM 176 CA GLU A 11 3.270 1.067 -16.611 1.00 50.54 C ATOM 177 C GLU A 11 4.613 1.030 -17.334 1.00 44.21 C ATOM 178 O GLU A 11 5.633 0.664 -16.752 1.00 3.12 O ATOM 179 CB GLU A 11 3.167 2.340 -15.768 1.00 24.24 C ATOM 180 CG GLU A 11 1.866 2.452 -14.991 1.00 23.20 C ATOM 181 CD GLU A 11 0.766 3.124 -15.790 1.00 22.24 C ATOM 182 OE1 GLU A 11 0.028 2.410 -16.500 1.00 54.50 O ATOM 183 OE2 GLU A 11 0.644 4.364 -15.703 1.00 62.24 O ATOM 0 H GLU A 11 2.838 0.089 -14.807 1.00 41.34 H new ATOM 0 HA GLU A 11 2.475 1.069 -17.357 1.00 50.54 H new ATOM 0 HB2 GLU A 11 4.002 2.371 -15.068 1.00 24.24 H new ATOM 0 HB3 GLU A 11 3.266 3.207 -16.421 1.00 24.24 H new ATOM 0 HG2 GLU A 11 1.538 1.456 -14.694 1.00 23.20 H new ATOM 0 HG3 GLU A 11 2.041 3.016 -14.075 1.00 23.20 H new ATOM 190 N ASN A 12 4.605 1.412 -18.607 1.00 74.43 N ATOM 191 CA ASN A 12 5.822 1.421 -19.411 1.00 34.01 C ATOM 192 C ASN A 12 6.340 2.844 -19.596 1.00 70.14 C ATOM 193 O ASN A 12 6.951 3.165 -20.616 1.00 20.14 O ATOM 194 CB ASN A 12 5.562 0.779 -20.775 1.00 72.11 C ATOM 195 CG ASN A 12 4.741 -0.492 -20.669 1.00 64.11 C ATOM 196 OD1 ASN A 12 4.994 -1.337 -19.810 1.00 73.12 O ATOM 197 ND2 ASN A 12 3.753 -0.633 -21.545 1.00 1.12 N ATOM 0 H ASN A 12 3.769 1.719 -19.104 1.00 74.43 H new ATOM 0 HA ASN A 12 6.581 0.842 -18.884 1.00 34.01 H new ATOM 0 HB2 ASN A 12 5.042 1.491 -21.416 1.00 72.11 H new ATOM 0 HB3 ASN A 12 6.514 0.554 -21.255 1.00 72.11 H new ATOM 0 HD21 ASN A 12 3.167 -1.468 -21.523 1.00 1.12 H new ATOM 0 HD22 ASN A 12 3.580 0.094 -22.240 1.00 1.12 H new ATOM 204 N SER A 13 6.092 3.692 -18.604 1.00 10.33 N ATOM 205 CA SER A 13 6.531 5.082 -18.658 1.00 74.14 C ATOM 206 C SER A 13 6.216 5.803 -17.351 1.00 71.31 C ATOM 207 O SER A 13 5.466 5.298 -16.516 1.00 71.12 O ATOM 208 CB SER A 13 5.859 5.805 -19.827 1.00 40.33 C ATOM 209 OG SER A 13 6.823 6.335 -20.721 1.00 30.40 O ATOM 0 H SER A 13 5.589 3.441 -17.753 1.00 10.33 H new ATOM 0 HA SER A 13 7.611 5.091 -18.806 1.00 74.14 H new ATOM 0 HB2 SER A 13 5.206 5.113 -20.359 1.00 40.33 H new ATOM 0 HB3 SER A 13 5.229 6.610 -19.447 1.00 40.33 H new ATOM 0 HG SER A 13 6.368 6.790 -21.460 1.00 30.40 H new ATOM 215 N ALA A 14 6.795 6.987 -17.181 1.00 62.32 N ATOM 216 CA ALA A 14 6.576 7.779 -15.977 1.00 71.24 C ATOM 217 C ALA A 14 7.250 7.139 -14.769 1.00 31.34 C ATOM 218 O ALA A 14 7.092 7.602 -13.639 1.00 33.42 O ATOM 219 CB ALA A 14 5.086 7.951 -15.723 1.00 54.24 C ATOM 0 H ALA A 14 7.419 7.419 -17.862 1.00 62.32 H new ATOM 0 HA ALA A 14 7.023 8.761 -16.131 1.00 71.24 H new ATOM 0 HB1 ALA A 14 4.937 8.544 -14.821 1.00 54.24 H new ATOM 0 HB2 ALA A 14 4.629 8.460 -16.572 1.00 54.24 H new ATOM 0 HB3 ALA A 14 4.624 6.972 -15.594 1.00 54.24 H new ATOM 225 N LYS A 15 8.002 6.071 -15.013 1.00 30.10 N ATOM 226 CA LYS A 15 8.701 5.366 -13.945 1.00 44.40 C ATOM 227 C LYS A 15 10.205 5.610 -14.026 1.00 11.41 C ATOM 228 O LYS A 15 10.925 5.447 -13.041 1.00 31.14 O ATOM 229 CB LYS A 15 8.413 3.866 -14.022 1.00 34.53 C ATOM 230 CG LYS A 15 9.251 3.137 -15.058 1.00 54.11 C ATOM 231 CD LYS A 15 10.526 2.578 -14.451 1.00 21.43 C ATOM 232 CE LYS A 15 11.752 2.985 -15.254 1.00 75.25 C ATOM 233 NZ LYS A 15 12.274 1.859 -16.078 1.00 11.31 N ATOM 0 H LYS A 15 8.143 5.674 -15.942 1.00 30.10 H new ATOM 0 HA LYS A 15 8.338 5.751 -12.992 1.00 44.40 H new ATOM 0 HB2 LYS A 15 8.591 3.420 -13.044 1.00 34.53 H new ATOM 0 HB3 LYS A 15 7.358 3.719 -14.252 1.00 34.53 H new ATOM 0 HG2 LYS A 15 8.668 2.325 -15.493 1.00 54.11 H new ATOM 0 HG3 LYS A 15 9.502 3.820 -15.870 1.00 54.11 H new ATOM 0 HD2 LYS A 15 10.628 2.933 -13.425 1.00 21.43 H new ATOM 0 HD3 LYS A 15 10.463 1.491 -14.407 1.00 21.43 H new ATOM 0 HE2 LYS A 15 11.499 3.823 -15.903 1.00 75.25 H new ATOM 0 HE3 LYS A 15 12.532 3.331 -14.576 1.00 75.25 H new ATOM 0 HZ1 LYS A 15 13.109 2.176 -16.610 1.00 11.31 H new ATOM 0 HZ2 LYS A 15 12.539 1.068 -15.457 1.00 11.31 H new ATOM 0 HZ3 LYS A 15 11.538 1.545 -16.743 1.00 11.31 H new ATOM 247 N LYS A 16 10.673 6.004 -15.205 1.00 62.24 N ATOM 248 CA LYS A 16 12.091 6.273 -15.415 1.00 53.41 C ATOM 249 C LYS A 16 12.447 7.689 -14.971 1.00 31.41 C ATOM 250 O LYS A 16 13.572 7.951 -14.545 1.00 71.22 O ATOM 251 CB LYS A 16 12.454 6.084 -16.889 1.00 65.54 C ATOM 252 CG LYS A 16 13.951 6.042 -17.146 1.00 71.21 C ATOM 253 CD LYS A 16 14.620 4.923 -16.365 1.00 12.54 C ATOM 254 CE LYS A 16 15.609 5.469 -15.347 1.00 2.55 C ATOM 255 NZ LYS A 16 16.466 4.395 -14.774 1.00 65.55 N ATOM 0 H LYS A 16 10.091 6.144 -16.031 1.00 62.24 H new ATOM 0 HA LYS A 16 12.663 5.567 -14.813 1.00 53.41 H new ATOM 0 HB2 LYS A 16 12.006 5.158 -17.249 1.00 65.54 H new ATOM 0 HB3 LYS A 16 12.017 6.896 -17.469 1.00 65.54 H new ATOM 0 HG2 LYS A 16 14.134 5.903 -18.211 1.00 71.21 H new ATOM 0 HG3 LYS A 16 14.396 6.997 -16.868 1.00 71.21 H new ATOM 0 HD2 LYS A 16 13.861 4.330 -15.855 1.00 12.54 H new ATOM 0 HD3 LYS A 16 15.137 4.255 -17.054 1.00 12.54 H new ATOM 0 HE2 LYS A 16 16.239 6.222 -15.821 1.00 2.55 H new ATOM 0 HE3 LYS A 16 15.066 5.967 -14.544 1.00 2.55 H new ATOM 0 HZ1 LYS A 16 17.126 4.808 -14.085 1.00 65.55 H new ATOM 0 HZ2 LYS A 16 15.867 3.689 -14.300 1.00 65.55 H new ATOM 0 HZ3 LYS A 16 17.004 3.936 -15.537 1.00 65.55 H new ATOM 269 N ARG A 17 11.481 8.596 -15.072 1.00 3.23 N ATOM 270 CA ARG A 17 11.694 9.984 -14.680 1.00 13.31 C ATOM 271 C ARG A 17 11.713 10.123 -13.160 1.00 42.55 C ATOM 272 O ARG A 17 12.357 11.022 -12.618 1.00 41.10 O ATOM 273 CB ARG A 17 10.600 10.876 -15.270 1.00 40.24 C ATOM 274 CG ARG A 17 9.280 10.799 -14.521 1.00 21.43 C ATOM 275 CD ARG A 17 8.096 10.979 -15.458 1.00 11.04 C ATOM 276 NE ARG A 17 7.883 12.381 -15.806 1.00 54.04 N ATOM 277 CZ ARG A 17 7.015 12.785 -16.727 1.00 54.40 C ATOM 278 NH1 ARG A 17 6.282 11.899 -17.387 1.00 44.03 N ATOM 279 NH2 ARG A 17 6.877 14.079 -16.988 1.00 43.13 N ATOM 0 H ARG A 17 10.544 8.395 -15.422 1.00 3.23 H new ATOM 0 HA ARG A 17 12.662 10.301 -15.069 1.00 13.31 H new ATOM 0 HB2 ARG A 17 10.947 11.909 -15.271 1.00 40.24 H new ATOM 0 HB3 ARG A 17 10.435 10.594 -16.310 1.00 40.24 H new ATOM 0 HG2 ARG A 17 9.203 9.836 -14.016 1.00 21.43 H new ATOM 0 HG3 ARG A 17 9.254 11.567 -13.748 1.00 21.43 H new ATOM 0 HD2 ARG A 17 8.262 10.401 -16.367 1.00 11.04 H new ATOM 0 HD3 ARG A 17 7.197 10.582 -14.987 1.00 11.04 H new ATOM 0 HE ARG A 17 8.430 13.088 -15.315 1.00 54.04 H new ATOM 0 HH11 ARG A 17 6.384 10.904 -17.188 1.00 44.03 H new ATOM 0 HH12 ARG A 17 5.616 12.213 -18.093 1.00 44.03 H new ATOM 0 HH21 ARG A 17 7.438 14.764 -16.481 1.00 43.13 H new ATOM 0 HH22 ARG A 17 6.210 14.388 -17.695 1.00 43.13 H new ATOM 293 N ILE A 18 11.004 9.229 -12.480 1.00 53.35 N ATOM 294 CA ILE A 18 10.940 9.252 -11.024 1.00 44.45 C ATOM 295 C ILE A 18 12.086 8.455 -10.412 1.00 25.24 C ATOM 296 O ILE A 18 12.528 8.738 -9.298 1.00 13.20 O ATOM 297 CB ILE A 18 9.603 8.687 -10.510 1.00 65.30 C ATOM 298 CG1 ILE A 18 9.609 7.158 -10.585 1.00 11.43 C ATOM 299 CG2 ILE A 18 8.443 9.257 -11.312 1.00 3.42 C ATOM 300 CD1 ILE A 18 8.288 6.530 -10.201 1.00 14.01 C ATOM 0 H ILE A 18 10.465 8.479 -12.914 1.00 53.35 H new ATOM 0 HA ILE A 18 11.024 10.295 -10.720 1.00 44.45 H new ATOM 0 HB ILE A 18 9.478 8.981 -9.468 1.00 65.30 H new ATOM 0 HG12 ILE A 18 9.866 6.853 -11.599 1.00 11.43 H new ATOM 0 HG13 ILE A 18 10.390 6.773 -9.929 1.00 11.43 H new ATOM 0 HG21 ILE A 18 7.505 8.848 -10.936 1.00 3.42 H new ATOM 0 HG22 ILE A 18 8.431 10.342 -11.213 1.00 3.42 H new ATOM 0 HG23 ILE A 18 8.561 8.990 -12.362 1.00 3.42 H new ATOM 0 HD11 ILE A 18 8.365 5.445 -10.277 1.00 14.01 H new ATOM 0 HD12 ILE A 18 8.039 6.805 -9.176 1.00 14.01 H new ATOM 0 HD13 ILE A 18 7.507 6.886 -10.873 1.00 14.01 H new ATOM 312 N SER A 19 12.566 7.457 -11.147 1.00 74.14 N ATOM 313 CA SER A 19 13.660 6.616 -10.676 1.00 12.22 C ATOM 314 C SER A 19 14.938 7.432 -10.509 1.00 64.33 C ATOM 315 O SER A 19 15.889 6.990 -9.864 1.00 54.12 O ATOM 316 CB SER A 19 13.901 5.462 -11.650 1.00 71.15 C ATOM 317 OG SER A 19 15.264 5.393 -12.033 1.00 13.43 O ATOM 0 H SER A 19 12.214 7.211 -12.072 1.00 74.14 H new ATOM 0 HA SER A 19 13.380 6.208 -9.705 1.00 12.22 H new ATOM 0 HB2 SER A 19 13.603 4.522 -11.186 1.00 71.15 H new ATOM 0 HB3 SER A 19 13.278 5.593 -12.535 1.00 71.15 H new ATOM 0 HG SER A 19 15.462 4.498 -12.379 1.00 13.43 H new ATOM 323 N GLU A 20 14.953 8.624 -11.096 1.00 50.34 N ATOM 324 CA GLU A 20 16.115 9.501 -11.014 1.00 51.50 C ATOM 325 C GLU A 20 16.096 10.309 -9.719 1.00 63.13 C ATOM 326 O GLU A 20 17.107 10.414 -9.026 1.00 1.11 O ATOM 327 CB GLU A 20 16.155 10.447 -12.217 1.00 33.53 C ATOM 328 CG GLU A 20 17.535 10.584 -12.838 1.00 33.24 C ATOM 329 CD GLU A 20 17.926 12.029 -13.076 1.00 52.34 C ATOM 330 OE1 GLU A 20 17.371 12.647 -14.010 1.00 21.14 O ATOM 331 OE2 GLU A 20 18.786 12.543 -12.331 1.00 70.31 O ATOM 0 H GLU A 20 14.174 9.005 -11.633 1.00 50.34 H new ATOM 0 HA GLU A 20 17.009 8.878 -11.021 1.00 51.50 H new ATOM 0 HB2 GLU A 20 15.459 10.087 -12.975 1.00 33.53 H new ATOM 0 HB3 GLU A 20 15.806 11.432 -11.906 1.00 33.53 H new ATOM 0 HG2 GLU A 20 18.271 10.115 -12.185 1.00 33.24 H new ATOM 0 HG3 GLU A 20 17.559 10.044 -13.785 1.00 33.24 H new ATOM 338 N GLY A 21 14.938 10.878 -9.400 1.00 51.43 N ATOM 339 CA GLY A 21 14.809 11.670 -8.191 1.00 35.34 C ATOM 340 C GLY A 21 14.603 10.813 -6.957 1.00 14.41 C ATOM 341 O GLY A 21 15.074 11.153 -5.872 1.00 5.44 O ATOM 0 H GLY A 21 14.087 10.805 -9.957 1.00 51.43 H new ATOM 0 HA2 GLY A 21 15.704 12.279 -8.062 1.00 35.34 H new ATOM 0 HA3 GLY A 21 13.969 12.356 -8.298 1.00 35.34 H new ATOM 345 N ILE A 22 13.895 9.701 -7.122 1.00 62.12 N ATOM 346 CA ILE A 22 13.628 8.794 -6.013 1.00 14.44 C ATOM 347 C ILE A 22 14.872 7.994 -5.644 1.00 42.12 C ATOM 348 O ILE A 22 14.997 7.503 -4.523 1.00 5.33 O ATOM 349 CB ILE A 22 12.484 7.819 -6.346 1.00 74.41 C ATOM 350 CG1 ILE A 22 11.835 7.301 -5.061 1.00 32.22 C ATOM 351 CG2 ILE A 22 13.002 6.662 -7.187 1.00 64.12 C ATOM 352 CD1 ILE A 22 10.697 6.334 -5.305 1.00 40.42 C ATOM 0 H ILE A 22 13.496 9.406 -8.013 1.00 62.12 H new ATOM 0 HA ILE A 22 13.332 9.412 -5.165 1.00 14.44 H new ATOM 0 HB ILE A 22 11.729 8.353 -6.923 1.00 74.41 H new ATOM 0 HG12 ILE A 22 12.594 6.810 -4.453 1.00 32.22 H new ATOM 0 HG13 ILE A 22 11.464 8.148 -4.484 1.00 32.22 H new ATOM 0 HG21 ILE A 22 12.181 5.981 -7.414 1.00 64.12 H new ATOM 0 HG22 ILE A 22 13.422 7.047 -8.116 1.00 64.12 H new ATOM 0 HG23 ILE A 22 13.774 6.127 -6.634 1.00 64.12 H new ATOM 0 HD11 ILE A 22 10.285 6.008 -4.350 1.00 40.42 H new ATOM 0 HD12 ILE A 22 9.918 6.828 -5.887 1.00 40.42 H new ATOM 0 HD13 ILE A 22 11.067 5.468 -5.855 1.00 40.42 H new ATOM 364 N ALA A 23 15.791 7.868 -6.596 1.00 2.11 N ATOM 365 CA ALA A 23 17.028 7.131 -6.371 1.00 23.15 C ATOM 366 C ALA A 23 17.947 7.880 -5.411 1.00 52.12 C ATOM 367 O ALA A 23 18.613 7.272 -4.573 1.00 13.03 O ATOM 368 CB ALA A 23 17.738 6.874 -7.692 1.00 10.43 C ATOM 0 H ALA A 23 15.702 8.267 -7.530 1.00 2.11 H new ATOM 0 HA ALA A 23 16.773 6.174 -5.916 1.00 23.15 H new ATOM 0 HB1 ALA A 23 18.660 6.323 -7.508 1.00 10.43 H new ATOM 0 HB2 ALA A 23 17.090 6.290 -8.346 1.00 10.43 H new ATOM 0 HB3 ALA A 23 17.973 7.825 -8.170 1.00 10.43 H new ATOM 374 N ILE A 24 17.978 9.202 -5.541 1.00 2.14 N ATOM 375 CA ILE A 24 18.815 10.033 -4.684 1.00 41.44 C ATOM 376 C ILE A 24 18.090 10.399 -3.394 1.00 34.31 C ATOM 377 O ILE A 24 18.714 10.582 -2.349 1.00 72.33 O ATOM 378 CB ILE A 24 19.245 11.326 -5.402 1.00 4.40 C ATOM 379 CG1 ILE A 24 18.034 12.230 -5.642 1.00 72.41 C ATOM 380 CG2 ILE A 24 19.937 10.998 -6.717 1.00 33.33 C ATOM 381 CD1 ILE A 24 18.377 13.529 -6.337 1.00 72.52 C ATOM 0 H ILE A 24 17.434 9.720 -6.231 1.00 2.14 H new ATOM 0 HA ILE A 24 19.702 9.446 -4.445 1.00 41.44 H new ATOM 0 HB ILE A 24 19.952 11.859 -4.765 1.00 4.40 H new ATOM 0 HG12 ILE A 24 17.301 11.690 -6.241 1.00 72.41 H new ATOM 0 HG13 ILE A 24 17.562 12.453 -4.685 1.00 72.41 H new ATOM 0 HG21 ILE A 24 20.235 11.922 -7.212 1.00 33.33 H new ATOM 0 HG22 ILE A 24 20.821 10.390 -6.522 1.00 33.33 H new ATOM 0 HG23 ILE A 24 19.252 10.446 -7.361 1.00 33.33 H new ATOM 0 HD11 ILE A 24 17.471 14.119 -6.474 1.00 72.52 H new ATOM 0 HD12 ILE A 24 19.087 14.090 -5.729 1.00 72.52 H new ATOM 0 HD13 ILE A 24 18.821 13.315 -7.309 1.00 72.52 H new ATOM 393 N ALA A 25 16.767 10.501 -3.474 1.00 10.51 N ATOM 394 CA ALA A 25 15.955 10.841 -2.312 1.00 24.13 C ATOM 395 C ALA A 25 16.031 9.748 -1.251 1.00 70.32 C ATOM 396 O ALA A 25 16.027 10.031 -0.053 1.00 3.31 O ATOM 397 CB ALA A 25 14.511 11.077 -2.727 1.00 71.23 C ATOM 0 H ALA A 25 16.235 10.353 -4.332 1.00 10.51 H new ATOM 0 HA ALA A 25 16.351 11.760 -1.879 1.00 24.13 H new ATOM 0 HB1 ALA A 25 13.917 11.330 -1.849 1.00 71.23 H new ATOM 0 HB2 ALA A 25 14.468 11.898 -3.443 1.00 71.23 H new ATOM 0 HB3 ALA A 25 14.112 10.173 -3.187 1.00 71.23 H new ATOM 403 N ILE A 26 16.099 8.499 -1.699 1.00 74.24 N ATOM 404 CA ILE A 26 16.175 7.364 -0.788 1.00 63.32 C ATOM 405 C ILE A 26 17.624 7.028 -0.449 1.00 74.10 C ATOM 406 O ILE A 26 17.926 6.596 0.663 1.00 62.53 O ATOM 407 CB ILE A 26 15.497 6.116 -1.384 1.00 50.24 C ATOM 408 CG1 ILE A 26 14.028 6.408 -1.698 1.00 1.31 C ATOM 409 CG2 ILE A 26 15.616 4.940 -0.427 1.00 21.01 C ATOM 410 CD1 ILE A 26 13.350 5.313 -2.491 1.00 20.15 C ATOM 0 H ILE A 26 16.103 8.248 -2.688 1.00 74.24 H new ATOM 0 HA ILE A 26 15.648 7.654 0.121 1.00 63.32 H new ATOM 0 HB ILE A 26 16.003 5.855 -2.313 1.00 50.24 H new ATOM 0 HG12 ILE A 26 13.488 6.556 -0.763 1.00 1.31 H new ATOM 0 HG13 ILE A 26 13.963 7.343 -2.255 1.00 1.31 H new ATOM 0 HG21 ILE A 26 15.132 4.066 -0.863 1.00 21.01 H new ATOM 0 HG22 ILE A 26 16.669 4.721 -0.249 1.00 21.01 H new ATOM 0 HG23 ILE A 26 15.133 5.189 0.518 1.00 21.01 H new ATOM 0 HD11 ILE A 26 12.312 5.588 -2.677 1.00 20.15 H new ATOM 0 HD12 ILE A 26 13.866 5.180 -3.442 1.00 20.15 H new ATOM 0 HD13 ILE A 26 13.383 4.381 -1.927 1.00 20.15 H new ATOM 422 N GLN A 27 18.514 7.232 -1.414 1.00 62.23 N ATOM 423 CA GLN A 27 19.931 6.951 -1.217 1.00 45.50 C ATOM 424 C GLN A 27 20.474 7.711 -0.011 1.00 51.41 C ATOM 425 O GLN A 27 21.450 7.294 0.611 1.00 71.23 O ATOM 426 CB GLN A 27 20.726 7.325 -2.470 1.00 20.13 C ATOM 427 CG GLN A 27 22.231 7.340 -2.254 1.00 13.34 C ATOM 428 CD GLN A 27 22.762 6.012 -1.753 1.00 70.31 C ATOM 429 OE1 GLN A 27 23.416 5.944 -0.712 1.00 31.01 O ATOM 430 NE2 GLN A 27 22.483 4.945 -2.494 1.00 1.33 N ATOM 0 H GLN A 27 18.279 7.591 -2.340 1.00 62.23 H new ATOM 0 HA GLN A 27 20.041 5.883 -1.031 1.00 45.50 H new ATOM 0 HB2 GLN A 27 20.489 6.618 -3.265 1.00 20.13 H new ATOM 0 HB3 GLN A 27 20.407 8.309 -2.812 1.00 20.13 H new ATOM 0 HG2 GLN A 27 22.726 7.595 -3.191 1.00 13.34 H new ATOM 0 HG3 GLN A 27 22.484 8.122 -1.537 1.00 13.34 H new ATOM 0 HE21 GLN A 27 21.938 5.047 -3.350 1.00 1.33 H new ATOM 0 HE22 GLN A 27 22.814 4.024 -2.207 1.00 1.33 H new ATOM 439 N GLY A 28 19.834 8.831 0.314 1.00 61.31 N ATOM 440 CA GLY A 28 20.267 9.631 1.444 1.00 3.41 C ATOM 441 C GLY A 28 19.104 10.168 2.254 1.00 30.14 C ATOM 442 O GLY A 28 19.202 11.231 2.866 1.00 23.43 O ATOM 0 H GLY A 28 19.024 9.198 -0.185 1.00 61.31 H new ATOM 0 HA2 GLY A 28 20.907 9.028 2.088 1.00 3.41 H new ATOM 0 HA3 GLY A 28 20.871 10.464 1.085 1.00 3.41 H new ATOM 446 N GLY A 29 17.997 9.431 2.258 1.00 40.24 N ATOM 447 CA GLY A 29 16.825 9.856 3.001 1.00 41.35 C ATOM 448 C GLY A 29 16.802 9.305 4.412 1.00 21.03 C ATOM 449 O GLY A 29 17.068 10.014 5.383 1.00 41.10 O ATOM 0 H GLY A 29 17.891 8.547 1.760 1.00 40.24 H new ATOM 0 HA2 GLY A 29 16.798 10.945 3.039 1.00 41.35 H new ATOM 0 HA3 GLY A 29 15.927 9.533 2.474 1.00 41.35 H new ATOM 453 N PRO A 30 16.476 8.010 4.541 1.00 40.32 N ATOM 454 CA PRO A 30 16.410 7.336 5.841 1.00 62.23 C ATOM 455 C PRO A 30 17.787 7.152 6.469 1.00 4.40 C ATOM 456 O PRO A 30 17.914 7.045 7.689 1.00 62.01 O ATOM 457 CB PRO A 30 15.791 5.977 5.504 1.00 13.14 C ATOM 458 CG PRO A 30 16.136 5.747 4.073 1.00 15.34 C ATOM 459 CD PRO A 30 16.147 7.105 3.427 1.00 30.01 C ATOM 0 HA PRO A 30 15.840 7.911 6.570 1.00 62.23 H new ATOM 0 HB2 PRO A 30 16.195 5.189 6.140 1.00 13.14 H new ATOM 0 HB3 PRO A 30 14.711 5.986 5.654 1.00 13.14 H new ATOM 0 HG2 PRO A 30 17.108 5.262 3.979 1.00 15.34 H new ATOM 0 HG3 PRO A 30 15.406 5.093 3.596 1.00 15.34 H new ATOM 0 HD2 PRO A 30 16.887 7.164 2.629 1.00 30.01 H new ATOM 0 HD3 PRO A 30 15.181 7.347 2.984 1.00 30.01 H new ATOM 467 N ARG A 31 18.816 7.118 5.629 1.00 64.14 N ATOM 468 CA ARG A 31 20.184 6.947 6.102 1.00 25.24 C ATOM 469 C ARG A 31 21.183 7.516 5.098 1.00 13.05 C ATOM 470 O ARG A 31 21.954 8.420 5.420 1.00 22.10 O ATOM 471 CB ARG A 31 20.480 5.466 6.348 1.00 2.12 C ATOM 472 CG ARG A 31 21.847 5.212 6.963 1.00 72.20 C ATOM 473 CD ARG A 31 21.737 4.423 8.258 1.00 32.04 C ATOM 474 NE ARG A 31 21.280 3.055 8.029 1.00 32.00 N ATOM 475 CZ ARG A 31 21.304 2.107 8.959 1.00 73.52 C ATOM 476 NH1 ARG A 31 21.759 2.376 10.174 1.00 5.42 N ATOM 477 NH2 ARG A 31 20.870 0.885 8.674 1.00 44.23 N ATOM 0 H ARG A 31 18.728 7.207 4.617 1.00 64.14 H new ATOM 0 HA ARG A 31 20.287 7.492 7.040 1.00 25.24 H new ATOM 0 HB2 ARG A 31 19.713 5.055 7.005 1.00 2.12 H new ATOM 0 HB3 ARG A 31 20.411 4.928 5.402 1.00 2.12 H new ATOM 0 HG2 ARG A 31 22.470 4.666 6.255 1.00 72.20 H new ATOM 0 HG3 ARG A 31 22.343 6.163 7.156 1.00 72.20 H new ATOM 0 HD2 ARG A 31 22.708 4.403 8.753 1.00 32.04 H new ATOM 0 HD3 ARG A 31 21.045 4.928 8.932 1.00 32.04 H new ATOM 0 HE ARG A 31 20.923 2.814 7.104 1.00 32.00 H new ATOM 0 HH11 ARG A 31 22.092 3.314 10.398 1.00 5.42 H new ATOM 0 HH12 ARG A 31 21.776 1.645 10.886 1.00 5.42 H new ATOM 0 HH21 ARG A 31 20.518 0.674 7.740 1.00 44.23 H new ATOM 0 HH22 ARG A 31 20.889 0.158 9.389 1.00 44.23 H new TER 491 ARG A 31