USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 181 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 13 ASN : amide:sc= -1.62! C(o=-1.6!,f=-2.7!) USER MOD Set 1.2: A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.192) USER MOD Single : A 20 LYS NZ :NH3+ -127:sc= -0.0721 (180deg=-1.76!) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 2.578 1.542 -0.830 1.00 12.43 N ATOM 9 CA ILE A 2 2.899 2.935 -1.114 1.00 41.41 C ATOM 10 C ILE A 2 3.630 3.070 -2.445 1.00 41.35 C ATOM 11 O ILE A 2 3.049 3.492 -3.445 1.00 53.24 O ATOM 12 CB ILE A 2 3.766 3.552 0.000 1.00 61.14 C ATOM 13 CG1 ILE A 2 4.655 2.481 0.635 1.00 2.23 C ATOM 14 CG2 ILE A 2 2.887 4.211 1.052 1.00 51.24 C ATOM 15 CD1 ILE A 2 6.082 2.933 0.854 1.00 23.40 C ATOM 0 HA ILE A 2 1.952 3.473 -1.166 1.00 41.41 H new ATOM 0 HB ILE A 2 4.407 4.316 -0.439 1.00 61.14 H new ATOM 0 HG12 ILE A 2 4.225 2.184 1.592 1.00 2.23 H new ATOM 0 HG13 ILE A 2 4.656 1.597 -0.002 1.00 2.23 H new ATOM 0 HG21 ILE A 2 3.514 4.642 1.832 1.00 51.24 H new ATOM 0 HG22 ILE A 2 2.292 4.998 0.588 1.00 51.24 H new ATOM 0 HG23 ILE A 2 2.223 3.466 1.491 1.00 51.24 H new ATOM 0 HD11 ILE A 2 6.655 2.124 1.307 1.00 23.40 H new ATOM 0 HD12 ILE A 2 6.529 3.202 -0.103 1.00 23.40 H new ATOM 0 HD13 ILE A 2 6.092 3.799 1.516 1.00 23.40 H new ATOM 27 N PHE A 3 4.908 2.707 -2.452 1.00 5.43 N ATOM 28 CA PHE A 3 5.720 2.787 -3.661 1.00 31.22 C ATOM 29 C PHE A 3 5.132 1.918 -4.768 1.00 72.55 C ATOM 30 O PHE A 3 5.492 2.055 -5.937 1.00 65.44 O ATOM 31 CB PHE A 3 7.157 2.353 -3.365 1.00 41.03 C ATOM 32 CG PHE A 3 7.994 3.435 -2.744 1.00 61.35 C ATOM 33 CD1 PHE A 3 8.071 4.690 -3.327 1.00 22.53 C ATOM 34 CD2 PHE A 3 8.704 3.196 -1.579 1.00 2.32 C ATOM 35 CE1 PHE A 3 8.840 5.687 -2.758 1.00 2.33 C ATOM 36 CE2 PHE A 3 9.474 4.190 -1.005 1.00 44.11 C ATOM 37 CZ PHE A 3 9.544 5.437 -1.596 1.00 35.31 C ATOM 0 H PHE A 3 5.404 2.354 -1.634 1.00 5.43 H new ATOM 0 HA PHE A 3 5.723 3.823 -3.999 1.00 31.22 H new ATOM 0 HB2 PHE A 3 7.138 1.491 -2.698 1.00 41.03 H new ATOM 0 HB3 PHE A 3 7.628 2.027 -4.292 1.00 41.03 H new ATOM 0 HD1 PHE A 3 7.524 4.891 -4.236 1.00 22.53 H new ATOM 0 HD2 PHE A 3 8.655 2.222 -1.114 1.00 2.32 H new ATOM 0 HE1 PHE A 3 8.891 6.661 -3.221 1.00 2.33 H new ATOM 0 HE2 PHE A 3 10.021 3.992 -0.095 1.00 44.11 H new ATOM 0 HZ PHE A 3 10.147 6.214 -1.151 1.00 35.31 H new ATOM 47 N SER A 4 4.225 1.022 -4.391 1.00 55.33 N ATOM 48 CA SER A 4 3.589 0.127 -5.351 1.00 1.00 C ATOM 49 C SER A 4 2.279 0.720 -5.862 1.00 64.40 C ATOM 50 O SER A 4 1.584 0.111 -6.676 1.00 44.21 O ATOM 51 CB SER A 4 3.329 -1.238 -4.712 1.00 21.51 C ATOM 52 OG SER A 4 4.507 -1.756 -4.118 1.00 61.34 O ATOM 0 H SER A 4 3.914 0.897 -3.428 1.00 55.33 H new ATOM 0 HA SER A 4 4.265 0.002 -6.197 1.00 1.00 H new ATOM 0 HB2 SER A 4 2.547 -1.147 -3.958 1.00 21.51 H new ATOM 0 HB3 SER A 4 2.963 -1.933 -5.468 1.00 21.51 H new ATOM 0 HG SER A 4 4.314 -2.628 -3.715 1.00 61.34 H new ATOM 58 N LYS A 5 1.948 1.912 -5.378 1.00 22.21 N ATOM 59 CA LYS A 5 0.723 2.590 -5.785 1.00 21.13 C ATOM 60 C LYS A 5 0.579 2.589 -7.303 1.00 61.33 C ATOM 61 O LYS A 5 -0.498 2.315 -7.835 1.00 22.32 O ATOM 62 CB LYS A 5 0.714 4.028 -5.262 1.00 44.32 C ATOM 63 CG LYS A 5 1.941 4.829 -5.664 1.00 53.04 C ATOM 64 CD LYS A 5 1.715 5.577 -6.968 1.00 4.24 C ATOM 65 CE LYS A 5 1.993 7.064 -6.812 1.00 2.54 C ATOM 66 NZ LYS A 5 1.953 7.776 -8.119 1.00 40.30 N ATOM 0 H LYS A 5 2.511 2.429 -4.703 1.00 22.21 H new ATOM 0 HA LYS A 5 -0.121 2.049 -5.358 1.00 21.13 H new ATOM 0 HB2 LYS A 5 -0.177 4.535 -5.632 1.00 44.32 H new ATOM 0 HB3 LYS A 5 0.642 4.010 -4.175 1.00 44.32 H new ATOM 0 HG2 LYS A 5 2.188 5.539 -4.874 1.00 53.04 H new ATOM 0 HG3 LYS A 5 2.795 4.160 -5.770 1.00 53.04 H new ATOM 0 HD2 LYS A 5 2.361 5.164 -7.742 1.00 4.24 H new ATOM 0 HD3 LYS A 5 0.687 5.431 -7.299 1.00 4.24 H new ATOM 0 HE2 LYS A 5 1.258 7.502 -6.137 1.00 2.54 H new ATOM 0 HE3 LYS A 5 2.971 7.204 -6.352 1.00 2.54 H new ATOM 0 HZ1 LYS A 5 2.147 8.787 -7.970 1.00 40.30 H new ATOM 0 HZ2 LYS A 5 2.672 7.375 -8.755 1.00 40.30 H new ATOM 0 HZ3 LYS A 5 1.012 7.664 -8.547 1.00 40.30 H new ATOM 80 N LEU A 6 1.670 2.895 -7.997 1.00 21.14 N ATOM 81 CA LEU A 6 1.666 2.927 -9.455 1.00 53.40 C ATOM 82 C LEU A 6 1.627 1.516 -10.031 1.00 72.41 C ATOM 83 O LEU A 6 1.142 1.301 -11.141 1.00 73.15 O ATOM 84 CB LEU A 6 2.901 3.668 -9.972 1.00 34.41 C ATOM 85 CG LEU A 6 4.252 3.128 -9.502 1.00 41.12 C ATOM 86 CD1 LEU A 6 4.653 1.909 -10.318 1.00 33.41 C ATOM 87 CD2 LEU A 6 5.319 4.209 -9.596 1.00 24.32 C ATOM 0 H LEU A 6 2.569 3.125 -7.573 1.00 21.14 H new ATOM 0 HA LEU A 6 0.770 3.456 -9.780 1.00 53.40 H new ATOM 0 HB2 LEU A 6 2.883 3.647 -11.062 1.00 34.41 H new ATOM 0 HB3 LEU A 6 2.825 4.713 -9.672 1.00 34.41 H new ATOM 0 HG LEU A 6 4.158 2.826 -8.459 1.00 41.12 H new ATOM 0 HD11 LEU A 6 5.617 1.539 -9.969 1.00 33.41 H new ATOM 0 HD12 LEU A 6 3.901 1.129 -10.201 1.00 33.41 H new ATOM 0 HD13 LEU A 6 4.729 2.184 -11.370 1.00 33.41 H new ATOM 0 HD21 LEU A 6 6.274 3.808 -9.258 1.00 24.32 H new ATOM 0 HD22 LEU A 6 5.411 4.541 -10.630 1.00 24.32 H new ATOM 0 HD23 LEU A 6 5.037 5.054 -8.968 1.00 24.32 H new ATOM 99 N ALA A 7 2.139 0.556 -9.268 1.00 2.25 N ATOM 100 CA ALA A 7 2.159 -0.836 -9.700 1.00 41.42 C ATOM 101 C ALA A 7 0.771 -1.460 -9.605 1.00 40.13 C ATOM 102 O ALA A 7 0.359 -2.217 -10.483 1.00 21.32 O ATOM 103 CB ALA A 7 3.156 -1.632 -8.871 1.00 12.11 C ATOM 0 H ALA A 7 2.546 0.717 -8.347 1.00 2.25 H new ATOM 0 HA ALA A 7 2.470 -0.862 -10.744 1.00 41.42 H new ATOM 0 HB1 ALA A 7 3.160 -2.670 -9.205 1.00 12.11 H new ATOM 0 HB2 ALA A 7 4.152 -1.207 -8.994 1.00 12.11 H new ATOM 0 HB3 ALA A 7 2.871 -1.590 -7.820 1.00 12.11 H new ATOM 109 N GLY A 8 0.054 -1.137 -8.533 1.00 53.02 N ATOM 110 CA GLY A 8 -1.280 -1.676 -8.343 1.00 53.14 C ATOM 111 C GLY A 8 -2.330 -0.915 -9.129 1.00 31.12 C ATOM 112 O GLY A 8 -3.421 -1.427 -9.380 1.00 70.53 O ATOM 0 H GLY A 8 0.373 -0.512 -7.793 1.00 53.02 H new ATOM 0 HA2 GLY A 8 -1.292 -2.723 -8.646 1.00 53.14 H new ATOM 0 HA3 GLY A 8 -1.533 -1.648 -7.283 1.00 53.14 H new ATOM 116 N LYS A 9 -2.002 0.313 -9.517 1.00 31.42 N ATOM 117 CA LYS A 9 -2.924 1.147 -10.278 1.00 12.00 C ATOM 118 C LYS A 9 -2.904 0.771 -11.756 1.00 53.22 C ATOM 119 O LYS A 9 -3.950 0.689 -12.401 1.00 31.53 O ATOM 120 CB LYS A 9 -2.563 2.625 -10.112 1.00 31.23 C ATOM 121 CG LYS A 9 -3.246 3.535 -11.118 1.00 61.21 C ATOM 122 CD LYS A 9 -4.722 3.203 -11.258 1.00 60.35 C ATOM 123 CE LYS A 9 -5.581 4.457 -11.223 1.00 53.21 C ATOM 124 NZ LYS A 9 -6.075 4.753 -9.850 1.00 33.54 N ATOM 0 H LYS A 9 -1.104 0.753 -9.317 1.00 31.42 H new ATOM 0 HA LYS A 9 -3.929 0.979 -9.892 1.00 12.00 H new ATOM 0 HB2 LYS A 9 -2.831 2.945 -9.105 1.00 31.23 H new ATOM 0 HB3 LYS A 9 -1.483 2.739 -10.206 1.00 31.23 H new ATOM 0 HG2 LYS A 9 -3.134 4.573 -10.806 1.00 61.21 H new ATOM 0 HG3 LYS A 9 -2.757 3.439 -12.087 1.00 61.21 H new ATOM 0 HD2 LYS A 9 -4.889 2.672 -12.195 1.00 60.35 H new ATOM 0 HD3 LYS A 9 -5.023 2.532 -10.453 1.00 60.35 H new ATOM 0 HE2 LYS A 9 -5.002 5.304 -11.591 1.00 53.21 H new ATOM 0 HE3 LYS A 9 -6.430 4.335 -11.896 1.00 53.21 H new ATOM 0 HZ1 LYS A 9 -6.656 5.615 -9.869 1.00 33.54 H new ATOM 0 HZ2 LYS A 9 -6.649 3.956 -9.508 1.00 33.54 H new ATOM 0 HZ3 LYS A 9 -5.265 4.895 -9.213 1.00 33.54 H new ATOM 138 N LYS A 10 -1.708 0.543 -12.288 1.00 32.11 N ATOM 139 CA LYS A 10 -1.551 0.173 -13.689 1.00 74.24 C ATOM 140 C LYS A 10 -2.266 -1.141 -13.988 1.00 71.15 C ATOM 141 O LYS A 10 -3.049 -1.231 -14.935 1.00 65.20 O ATOM 142 CB LYS A 10 -0.067 0.050 -14.043 1.00 15.40 C ATOM 143 CG LYS A 10 0.192 -0.749 -15.308 1.00 44.32 C ATOM 144 CD LYS A 10 -0.603 -0.206 -16.484 1.00 21.03 C ATOM 145 CE LYS A 10 0.291 0.066 -17.684 1.00 3.03 C ATOM 146 NZ LYS A 10 0.912 1.418 -17.618 1.00 14.21 N ATOM 0 H LYS A 10 -0.832 0.608 -11.769 1.00 32.11 H new ATOM 0 HA LYS A 10 -2.000 0.958 -14.298 1.00 74.24 H new ATOM 0 HB2 LYS A 10 0.354 1.049 -14.161 1.00 15.40 H new ATOM 0 HB3 LYS A 10 0.458 -0.421 -13.212 1.00 15.40 H new ATOM 0 HG2 LYS A 10 1.256 -0.723 -15.544 1.00 44.32 H new ATOM 0 HG3 LYS A 10 -0.072 -1.793 -15.140 1.00 44.32 H new ATOM 0 HD2 LYS A 10 -1.378 -0.920 -16.761 1.00 21.03 H new ATOM 0 HD3 LYS A 10 -1.108 0.714 -16.189 1.00 21.03 H new ATOM 0 HE2 LYS A 10 1.074 -0.691 -17.733 1.00 3.03 H new ATOM 0 HE3 LYS A 10 -0.294 -0.021 -18.600 1.00 3.03 H new ATOM 0 HZ1 LYS A 10 1.514 1.565 -18.454 1.00 14.21 H new ATOM 0 HZ2 LYS A 10 0.166 2.142 -17.597 1.00 14.21 H new ATOM 0 HZ3 LYS A 10 1.491 1.492 -16.757 1.00 14.21 H new ATOM 160 N ILE A 11 -1.993 -2.156 -13.175 1.00 73.15 N ATOM 161 CA ILE A 11 -2.613 -3.464 -13.352 1.00 42.44 C ATOM 162 C ILE A 11 -4.134 -3.355 -13.362 1.00 3.41 C ATOM 163 O ILE A 11 -4.819 -4.135 -14.023 1.00 53.43 O ATOM 164 CB ILE A 11 -2.187 -4.443 -12.243 1.00 25.10 C ATOM 165 CG1 ILE A 11 -2.714 -3.972 -10.886 1.00 71.12 C ATOM 166 CG2 ILE A 11 -0.672 -4.579 -12.210 1.00 64.41 C ATOM 167 CD1 ILE A 11 -3.936 -4.730 -10.417 1.00 12.11 C ATOM 0 H ILE A 11 -1.347 -2.098 -12.388 1.00 73.15 H new ATOM 0 HA ILE A 11 -2.273 -3.847 -14.314 1.00 42.44 H new ATOM 0 HB ILE A 11 -2.616 -5.422 -12.459 1.00 25.10 H new ATOM 0 HG12 ILE A 11 -1.924 -4.076 -10.142 1.00 71.12 H new ATOM 0 HG13 ILE A 11 -2.956 -2.911 -10.947 1.00 71.12 H new ATOM 0 HG21 ILE A 11 -0.386 -5.274 -11.421 1.00 64.41 H new ATOM 0 HG22 ILE A 11 -0.319 -4.955 -13.170 1.00 64.41 H new ATOM 0 HG23 ILE A 11 -0.223 -3.605 -12.015 1.00 64.41 H new ATOM 0 HD11 ILE A 11 -4.255 -4.343 -9.449 1.00 12.11 H new ATOM 0 HD12 ILE A 11 -4.742 -4.605 -11.141 1.00 12.11 H new ATOM 0 HD13 ILE A 11 -3.694 -5.789 -10.323 1.00 12.11 H new ATOM 179 N LYS A 12 -4.656 -2.380 -12.625 1.00 72.21 N ATOM 180 CA LYS A 12 -6.096 -2.165 -12.550 1.00 33.11 C ATOM 181 C LYS A 12 -6.551 -1.157 -13.600 1.00 54.21 C ATOM 182 O LYS A 12 -7.745 -1.019 -13.865 1.00 43.04 O ATOM 183 CB LYS A 12 -6.487 -1.675 -11.154 1.00 35.21 C ATOM 184 CG LYS A 12 -7.969 -1.819 -10.852 1.00 20.44 C ATOM 185 CD LYS A 12 -8.732 -0.547 -11.181 1.00 63.21 C ATOM 186 CE LYS A 12 -9.113 0.216 -9.922 1.00 2.21 C ATOM 187 NZ LYS A 12 -10.543 0.011 -9.561 1.00 2.25 N ATOM 0 H LYS A 12 -4.103 -1.726 -12.071 1.00 72.21 H new ATOM 0 HA LYS A 12 -6.591 -3.116 -12.747 1.00 33.11 H new ATOM 0 HB2 LYS A 12 -5.917 -2.232 -10.410 1.00 35.21 H new ATOM 0 HB3 LYS A 12 -6.204 -0.627 -11.053 1.00 35.21 H new ATOM 0 HG2 LYS A 12 -8.379 -2.649 -11.427 1.00 20.44 H new ATOM 0 HG3 LYS A 12 -8.104 -2.063 -9.798 1.00 20.44 H new ATOM 0 HD2 LYS A 12 -8.122 0.089 -11.822 1.00 63.21 H new ATOM 0 HD3 LYS A 12 -9.632 -0.796 -11.743 1.00 63.21 H new ATOM 0 HE2 LYS A 12 -8.480 -0.107 -9.096 1.00 2.21 H new ATOM 0 HE3 LYS A 12 -8.925 1.279 -10.071 1.00 2.21 H new ATOM 0 HZ1 LYS A 12 -10.707 0.342 -8.589 1.00 2.25 H new ATOM 0 HZ2 LYS A 12 -11.147 0.548 -10.216 1.00 2.25 H new ATOM 0 HZ3 LYS A 12 -10.776 -1.001 -9.626 1.00 2.25 H new ATOM 201 N ASN A 13 -5.592 -0.455 -14.195 1.00 71.43 N ATOM 202 CA ASN A 13 -5.895 0.540 -15.218 1.00 31.35 C ATOM 203 C ASN A 13 -6.774 -0.056 -16.313 1.00 62.12 C ATOM 204 O ASN A 13 -7.500 0.662 -17.001 1.00 54.40 O ATOM 205 CB ASN A 13 -4.602 1.086 -15.826 1.00 41.10 C ATOM 206 CG ASN A 13 -4.854 2.231 -16.788 1.00 13.22 C ATOM 207 OD1 ASN A 13 -4.905 3.394 -16.386 1.00 73.13 O ATOM 208 ND2 ASN A 13 -5.014 1.906 -18.065 1.00 42.24 N ATOM 0 H ASN A 13 -4.599 -0.557 -13.987 1.00 71.43 H new ATOM 0 HA ASN A 13 -6.439 1.357 -14.745 1.00 31.35 H new ATOM 0 HB2 ASN A 13 -3.943 1.425 -15.027 1.00 41.10 H new ATOM 0 HB3 ASN A 13 -4.082 0.283 -16.349 1.00 41.10 H new ATOM 0 HD21 ASN A 13 -5.187 2.634 -18.759 1.00 42.24 H new ATOM 0 HD22 ASN A 13 -4.964 0.929 -18.353 1.00 42.24 H new ATOM 215 N LEU A 14 -6.703 -1.373 -16.470 1.00 22.32 N ATOM 216 CA LEU A 14 -7.492 -2.067 -17.481 1.00 73.25 C ATOM 217 C LEU A 14 -8.985 -1.911 -17.209 1.00 41.11 C ATOM 218 O LEU A 14 -9.782 -1.751 -18.134 1.00 54.21 O ATOM 219 CB LEU A 14 -7.121 -3.551 -17.517 1.00 53.21 C ATOM 220 CG LEU A 14 -7.853 -4.401 -18.556 1.00 51.24 C ATOM 221 CD1 LEU A 14 -7.900 -3.682 -19.896 1.00 34.41 C ATOM 222 CD2 LEU A 14 -7.183 -5.760 -18.701 1.00 54.42 C ATOM 0 H LEU A 14 -6.107 -1.982 -15.910 1.00 22.32 H new ATOM 0 HA LEU A 14 -7.269 -1.620 -18.450 1.00 73.25 H new ATOM 0 HB2 LEU A 14 -6.050 -3.633 -17.700 1.00 53.21 H new ATOM 0 HB3 LEU A 14 -7.310 -3.976 -16.531 1.00 53.21 H new ATOM 0 HG LEU A 14 -8.876 -4.557 -18.214 1.00 51.24 H new ATOM 0 HD11 LEU A 14 -8.425 -4.302 -20.623 1.00 34.41 H new ATOM 0 HD12 LEU A 14 -8.425 -2.734 -19.782 1.00 34.41 H new ATOM 0 HD13 LEU A 14 -6.884 -3.495 -20.244 1.00 34.41 H new ATOM 0 HD21 LEU A 14 -7.717 -6.352 -19.444 1.00 54.42 H new ATOM 0 HD22 LEU A 14 -6.150 -5.624 -19.020 1.00 54.42 H new ATOM 0 HD23 LEU A 14 -7.202 -6.279 -17.743 1.00 54.42 H new ATOM 234 N LEU A 15 -9.356 -1.956 -15.934 1.00 72.24 N ATOM 235 CA LEU A 15 -10.754 -1.817 -15.539 1.00 64.32 C ATOM 236 C LEU A 15 -11.296 -0.447 -15.930 1.00 54.54 C ATOM 237 O LEU A 15 -12.335 -0.343 -16.584 1.00 0.12 O ATOM 238 CB LEU A 15 -10.901 -2.025 -14.031 1.00 25.12 C ATOM 239 CG LEU A 15 -12.238 -1.602 -13.422 1.00 70.42 C ATOM 240 CD1 LEU A 15 -12.568 -2.460 -12.211 1.00 32.33 C ATOM 241 CD2 LEU A 15 -12.209 -0.129 -13.043 1.00 13.03 C ATOM 0 H LEU A 15 -8.709 -2.088 -15.156 1.00 72.24 H new ATOM 0 HA LEU A 15 -11.332 -2.579 -16.063 1.00 64.32 H new ATOM 0 HB2 LEU A 15 -10.743 -3.081 -13.813 1.00 25.12 H new ATOM 0 HB3 LEU A 15 -10.106 -1.474 -13.529 1.00 25.12 H new ATOM 0 HG LEU A 15 -13.018 -1.749 -14.169 1.00 70.42 H new ATOM 0 HD11 LEU A 15 -13.523 -2.144 -11.791 1.00 32.33 H new ATOM 0 HD12 LEU A 15 -12.632 -3.506 -12.512 1.00 32.33 H new ATOM 0 HD13 LEU A 15 -11.786 -2.346 -11.460 1.00 32.33 H new ATOM 0 HD21 LEU A 15 -13.169 0.155 -12.611 1.00 13.03 H new ATOM 0 HD22 LEU A 15 -11.418 0.043 -12.313 1.00 13.03 H new ATOM 0 HD23 LEU A 15 -12.020 0.472 -13.932 1.00 13.03 H new ATOM 253 N ILE A 16 -10.586 0.602 -15.528 1.00 53.03 N ATOM 254 CA ILE A 16 -10.995 1.966 -15.840 1.00 34.11 C ATOM 255 C ILE A 16 -10.928 2.231 -17.340 1.00 61.11 C ATOM 256 O ILE A 16 -11.568 3.152 -17.848 1.00 23.05 O ATOM 257 CB ILE A 16 -10.118 2.998 -15.108 1.00 3.14 C ATOM 258 CG1 ILE A 16 -8.664 2.885 -15.572 1.00 53.23 C ATOM 259 CG2 ILE A 16 -10.215 2.803 -13.602 1.00 21.10 C ATOM 260 CD1 ILE A 16 -7.769 3.976 -15.027 1.00 31.11 C ATOM 0 H ILE A 16 -9.725 0.533 -14.986 1.00 53.03 H new ATOM 0 HA ILE A 16 -12.026 2.071 -15.501 1.00 34.11 H new ATOM 0 HB ILE A 16 -10.481 3.997 -15.350 1.00 3.14 H new ATOM 0 HG12 ILE A 16 -8.268 1.916 -15.268 1.00 53.23 H new ATOM 0 HG13 ILE A 16 -8.636 2.913 -16.661 1.00 53.23 H new ATOM 0 HG21 ILE A 16 -9.589 3.540 -13.099 1.00 21.10 H new ATOM 0 HG22 ILE A 16 -11.250 2.928 -13.285 1.00 21.10 H new ATOM 0 HG23 ILE A 16 -9.875 1.801 -13.342 1.00 21.10 H new ATOM 0 HD11 ILE A 16 -6.754 3.833 -15.397 1.00 31.11 H new ATOM 0 HD12 ILE A 16 -8.140 4.948 -15.353 1.00 31.11 H new ATOM 0 HD13 ILE A 16 -7.767 3.935 -13.938 1.00 31.11 H new ATOM 272 N SER A 17 -10.150 1.416 -18.045 1.00 63.10 N ATOM 273 CA SER A 17 -9.997 1.563 -19.488 1.00 3.13 C ATOM 274 C SER A 17 -11.097 0.811 -20.230 1.00 53.32 C ATOM 275 O SER A 17 -11.573 1.256 -21.274 1.00 12.12 O ATOM 276 CB SER A 17 -8.625 1.051 -19.931 1.00 50.13 C ATOM 277 OG SER A 17 -7.661 2.090 -19.909 1.00 33.22 O ATOM 0 H SER A 17 -9.616 0.647 -17.641 1.00 63.10 H new ATOM 0 HA SER A 17 -10.078 2.622 -19.731 1.00 3.13 H new ATOM 0 HB2 SER A 17 -8.306 0.241 -19.275 1.00 50.13 H new ATOM 0 HB3 SER A 17 -8.695 0.637 -20.937 1.00 50.13 H new ATOM 0 HG SER A 17 -6.793 1.737 -20.195 1.00 33.22 H new ATOM 283 N GLY A 18 -11.497 -0.333 -19.683 1.00 11.42 N ATOM 284 CA GLY A 18 -12.538 -1.129 -20.306 1.00 31.04 C ATOM 285 C GLY A 18 -13.912 -0.836 -19.735 1.00 43.03 C ATOM 286 O GLY A 18 -14.913 -1.389 -20.193 1.00 0.24 O ATOM 0 H GLY A 18 -11.119 -0.723 -18.820 1.00 11.42 H new ATOM 0 HA2 GLY A 18 -12.545 -0.937 -21.379 1.00 31.04 H new ATOM 0 HA3 GLY A 18 -12.311 -2.187 -20.173 1.00 31.04 H new ATOM 290 N LEU A 19 -13.961 0.034 -18.733 1.00 2.40 N ATOM 291 CA LEU A 19 -15.222 0.399 -18.098 1.00 13.24 C ATOM 292 C LEU A 19 -15.936 1.489 -18.891 1.00 13.24 C ATOM 293 O LEU A 19 -16.918 1.225 -19.584 1.00 55.35 O ATOM 294 CB LEU A 19 -14.976 0.874 -16.664 1.00 62.35 C ATOM 295 CG LEU A 19 -16.187 1.450 -15.930 1.00 71.14 C ATOM 296 CD1 LEU A 19 -17.177 0.348 -15.586 1.00 62.34 C ATOM 297 CD2 LEU A 19 -15.748 2.187 -14.673 1.00 71.53 C ATOM 0 H LEU A 19 -13.142 0.500 -18.343 1.00 2.40 H new ATOM 0 HA LEU A 19 -15.858 -0.486 -18.077 1.00 13.24 H new ATOM 0 HB2 LEU A 19 -14.592 0.034 -16.085 1.00 62.35 H new ATOM 0 HB3 LEU A 19 -14.194 1.633 -16.683 1.00 62.35 H new ATOM 0 HG LEU A 19 -16.683 2.162 -16.590 1.00 71.14 H new ATOM 0 HD11 LEU A 19 -18.032 0.777 -15.064 1.00 62.34 H new ATOM 0 HD12 LEU A 19 -17.516 -0.135 -16.502 1.00 62.34 H new ATOM 0 HD13 LEU A 19 -16.693 -0.389 -14.945 1.00 62.34 H new ATOM 0 HD21 LEU A 19 -16.623 2.590 -14.163 1.00 71.53 H new ATOM 0 HD22 LEU A 19 -15.228 1.496 -14.009 1.00 71.53 H new ATOM 0 HD23 LEU A 19 -15.078 3.003 -14.945 1.00 71.53 H new ATOM 309 N LYS A 20 -15.435 2.715 -18.785 1.00 0.12 N ATOM 310 CA LYS A 20 -16.022 3.846 -19.494 1.00 65.12 C ATOM 311 C LYS A 20 -15.794 3.722 -20.997 1.00 53.35 C ATOM 312 O LYS A 20 -16.565 4.252 -21.797 1.00 43.01 O ATOM 313 CB LYS A 20 -15.425 5.160 -18.984 1.00 20.42 C ATOM 314 CG LYS A 20 -13.916 5.243 -19.139 1.00 13.23 C ATOM 315 CD LYS A 20 -13.241 5.609 -17.828 1.00 24.12 C ATOM 316 CE LYS A 20 -11.843 6.165 -18.057 1.00 34.41 C ATOM 317 NZ LYS A 20 -11.017 6.116 -16.819 1.00 13.11 N ATOM 0 H LYS A 20 -14.623 2.951 -18.214 1.00 0.12 H new ATOM 0 HA LYS A 20 -17.095 3.844 -19.305 1.00 65.12 H new ATOM 0 HB2 LYS A 20 -15.883 5.990 -19.521 1.00 20.42 H new ATOM 0 HB3 LYS A 20 -15.681 5.281 -17.931 1.00 20.42 H new ATOM 0 HG2 LYS A 20 -13.532 4.286 -19.492 1.00 13.23 H new ATOM 0 HG3 LYS A 20 -13.667 5.986 -19.897 1.00 13.23 H new ATOM 0 HD2 LYS A 20 -13.845 6.347 -17.300 1.00 24.12 H new ATOM 0 HD3 LYS A 20 -13.183 4.728 -17.189 1.00 24.12 H new ATOM 0 HE2 LYS A 20 -11.350 5.596 -18.845 1.00 34.41 H new ATOM 0 HE3 LYS A 20 -11.914 7.195 -18.405 1.00 34.41 H new ATOM 0 HZ1 LYS A 20 -10.624 7.059 -16.626 1.00 13.11 H new ATOM 0 HZ2 LYS A 20 -11.609 5.818 -16.018 1.00 13.11 H new ATOM 0 HZ3 LYS A 20 -10.240 5.437 -16.947 1.00 13.11 H new ATOM 331 N GLY A 21 -14.732 3.018 -21.375 1.00 62.31 N ATOM 332 CA GLY A 21 -14.424 2.836 -22.782 1.00 4.35 C ATOM 333 C GLY A 21 -14.936 1.516 -23.322 1.00 11.12 C ATOM 334 O GLY A 21 -14.724 0.466 -22.716 1.00 35.21 O ATOM 0 H GLY A 21 -14.079 2.570 -20.732 1.00 62.31 H new ATOM 0 HA2 GLY A 21 -14.861 3.654 -23.355 1.00 4.35 H new ATOM 0 HA3 GLY A 21 -13.345 2.889 -22.924 1.00 4.35 H new