USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 245 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -175:sc= -0.211 (180deg=-0.218) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -159:sc= -0.0628 (180deg=-0.769) USER MOD Single : A 7 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.0129) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -166:sc= -0.158 (180deg=-0.505) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -23.753 2.482 -1.840 1.00 0.00 N ATOM 2 CA GLY A 1 -22.366 3.021 -1.924 1.00 0.00 C ATOM 3 C GLY A 1 -21.885 3.411 -0.531 1.00 0.00 C ATOM 4 O GLY A 1 -20.761 3.884 -0.361 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.049 2.138 -2.776 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.780 1.697 -1.158 1.00 0.00 H new ATOM 0 H3 GLY A 1 -24.399 3.234 -1.527 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.700 2.273 -2.354 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.341 3.888 -2.585 1.00 0.00 H new ATOM 10 N LEU A 2 -22.743 3.210 0.464 1.00 0.00 N ATOM 11 CA LEU A 2 -22.394 3.546 1.840 1.00 0.00 C ATOM 12 C LEU A 2 -21.442 2.503 2.419 1.00 0.00 C ATOM 13 O LEU A 2 -20.459 2.844 3.077 1.00 0.00 O ATOM 14 CB LEU A 2 -23.662 3.619 2.699 1.00 0.00 C ATOM 15 CG LEU A 2 -24.360 4.961 2.470 1.00 0.00 C ATOM 16 CD1 LEU A 2 -24.641 5.146 0.978 1.00 0.00 C ATOM 17 CD2 LEU A 2 -25.681 4.983 3.243 1.00 0.00 C ATOM 0 H LEU A 2 -23.678 2.819 0.345 1.00 0.00 H new ATOM 0 HA LEU A 2 -21.898 4.517 1.844 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -24.334 2.800 2.444 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -23.407 3.505 3.753 1.00 0.00 H new ATOM 0 HG LEU A 2 -23.717 5.769 2.819 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -25.138 6.103 0.817 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -23.701 5.128 0.426 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -25.284 4.339 0.626 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -26.181 5.938 3.082 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -26.322 4.174 2.892 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -25.482 4.852 4.307 1.00 0.00 H new ATOM 29 N TRP A 3 -21.741 1.232 2.171 1.00 0.00 N ATOM 30 CA TRP A 3 -20.903 0.150 2.676 1.00 0.00 C ATOM 31 C TRP A 3 -21.164 -1.138 1.902 1.00 0.00 C ATOM 32 O TRP A 3 -21.591 -2.141 2.474 1.00 0.00 O ATOM 33 CB TRP A 3 -21.185 -0.078 4.161 1.00 0.00 C ATOM 34 CG TRP A 3 -20.236 -1.102 4.697 1.00 0.00 C ATOM 35 CD1 TRP A 3 -18.914 -0.900 4.908 1.00 0.00 C ATOM 36 CD2 TRP A 3 -20.508 -2.478 5.090 1.00 0.00 C ATOM 37 NE1 TRP A 3 -18.359 -2.066 5.406 1.00 0.00 N ATOM 38 CE2 TRP A 3 -19.302 -3.066 5.536 1.00 0.00 C ATOM 39 CE3 TRP A 3 -21.674 -3.265 5.103 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -19.252 -4.388 5.980 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -21.629 -4.596 5.549 1.00 0.00 C ATOM 42 CH2 TRP A 3 -20.420 -5.156 5.987 1.00 0.00 C ATOM 0 H TRP A 3 -22.549 0.927 1.629 1.00 0.00 H new ATOM 0 HA TRP A 3 -19.859 0.433 2.544 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -21.076 0.857 4.711 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -22.213 -0.412 4.300 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -18.380 0.020 4.719 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -17.374 -2.173 5.647 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -22.610 -2.843 4.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -18.318 -4.814 6.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -22.530 -5.191 5.555 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -20.391 -6.180 6.329 1.00 0.00 H new ATOM 53 N SER A 4 -20.906 -1.103 0.598 1.00 0.00 N ATOM 54 CA SER A 4 -21.116 -2.274 -0.246 1.00 0.00 C ATOM 55 C SER A 4 -19.851 -3.124 -0.305 1.00 0.00 C ATOM 56 O SER A 4 -19.844 -4.275 0.133 1.00 0.00 O ATOM 57 CB SER A 4 -21.503 -1.837 -1.660 1.00 0.00 C ATOM 58 OG SER A 4 -21.326 -2.927 -2.554 1.00 0.00 O ATOM 0 H SER A 4 -20.554 -0.282 0.106 1.00 0.00 H new ATOM 0 HA SER A 4 -21.922 -2.868 0.184 1.00 0.00 H new ATOM 0 HB2 SER A 4 -22.540 -1.502 -1.678 1.00 0.00 H new ATOM 0 HB3 SER A 4 -20.889 -0.992 -1.973 1.00 0.00 H new ATOM 0 HG SER A 4 -21.575 -2.650 -3.461 1.00 0.00 H new ATOM 64 N LYS A 5 -18.782 -2.549 -0.846 1.00 0.00 N ATOM 65 CA LYS A 5 -17.514 -3.262 -0.955 1.00 0.00 C ATOM 66 C LYS A 5 -16.367 -2.277 -1.161 1.00 0.00 C ATOM 67 O LYS A 5 -15.595 -2.397 -2.113 1.00 0.00 O ATOM 68 CB LYS A 5 -17.569 -4.248 -2.127 1.00 0.00 C ATOM 69 CG LYS A 5 -16.555 -5.374 -1.901 1.00 0.00 C ATOM 70 CD LYS A 5 -16.615 -6.360 -3.073 1.00 0.00 C ATOM 71 CE LYS A 5 -16.023 -7.705 -2.644 1.00 0.00 C ATOM 72 NZ LYS A 5 -14.873 -7.475 -1.725 1.00 0.00 N ATOM 0 H LYS A 5 -18.768 -1.598 -1.214 1.00 0.00 H new ATOM 0 HA LYS A 5 -17.342 -3.812 -0.030 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -18.573 -4.662 -2.220 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -17.350 -3.730 -3.061 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -15.551 -4.960 -1.811 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -16.772 -5.891 -0.966 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -17.647 -6.493 -3.397 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -16.062 -5.963 -3.924 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -16.784 -8.307 -2.147 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -15.695 -8.265 -3.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -14.263 -8.317 -1.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -14.325 -6.654 -2.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -15.227 -7.293 -0.764 1.00 0.00 H new ATOM 86 N ILE A 6 -16.263 -1.304 -0.262 1.00 0.00 N ATOM 87 CA ILE A 6 -15.208 -0.300 -0.352 1.00 0.00 C ATOM 88 C ILE A 6 -13.891 -0.859 0.179 1.00 0.00 C ATOM 89 O ILE A 6 -12.839 -0.233 0.042 1.00 0.00 O ATOM 90 CB ILE A 6 -15.606 0.943 0.451 1.00 0.00 C ATOM 91 CG1 ILE A 6 -16.752 1.668 -0.264 1.00 0.00 C ATOM 92 CG2 ILE A 6 -14.408 1.888 0.573 1.00 0.00 C ATOM 93 CD1 ILE A 6 -17.981 0.756 -0.337 1.00 0.00 C ATOM 0 H ILE A 6 -16.892 -1.189 0.533 1.00 0.00 H new ATOM 0 HA ILE A 6 -15.074 -0.027 -1.399 1.00 0.00 H new ATOM 0 HB ILE A 6 -15.928 0.638 1.447 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -17.001 2.586 0.268 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -16.441 1.956 -1.269 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -14.697 2.770 1.145 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -13.592 1.376 1.083 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -14.081 2.192 -0.422 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -18.791 1.278 -0.846 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -17.730 -0.150 -0.888 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -18.298 0.491 0.672 1.00 0.00 H new ATOM 105 N LYS A 7 -13.956 -2.041 0.785 1.00 0.00 N ATOM 106 CA LYS A 7 -12.763 -2.675 1.335 1.00 0.00 C ATOM 107 C LYS A 7 -11.727 -2.921 0.241 1.00 0.00 C ATOM 108 O LYS A 7 -10.559 -2.559 0.386 1.00 0.00 O ATOM 109 CB LYS A 7 -13.136 -4.004 1.993 1.00 0.00 C ATOM 110 CG LYS A 7 -14.338 -3.798 2.917 1.00 0.00 C ATOM 111 CD LYS A 7 -14.639 -5.099 3.664 1.00 0.00 C ATOM 112 CE LYS A 7 -15.794 -4.872 4.642 1.00 0.00 C ATOM 113 NZ LYS A 7 -15.886 -6.025 5.581 1.00 0.00 N ATOM 0 H LYS A 7 -14.816 -2.576 0.907 1.00 0.00 H new ATOM 0 HA LYS A 7 -12.333 -2.006 2.080 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -13.373 -4.745 1.230 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -12.290 -4.391 2.561 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -14.130 -2.998 3.628 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -15.208 -3.491 2.336 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.898 -5.886 2.955 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -13.753 -5.434 4.203 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -15.637 -3.948 5.199 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -16.730 -4.759 4.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.866 -6.122 5.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.600 -6.896 5.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -15.257 -5.863 6.393 1.00 0.00 H new ATOM 127 N ALA A 8 -12.161 -3.542 -0.851 1.00 0.00 N ATOM 128 CA ALA A 8 -11.261 -3.835 -1.960 1.00 0.00 C ATOM 129 C ALA A 8 -10.724 -2.550 -2.575 1.00 0.00 C ATOM 130 O ALA A 8 -9.602 -2.508 -3.078 1.00 0.00 O ATOM 131 CB ALA A 8 -11.995 -4.644 -3.028 1.00 0.00 C ATOM 0 H ALA A 8 -13.123 -3.850 -0.991 1.00 0.00 H new ATOM 0 HA ALA A 8 -10.423 -4.415 -1.575 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -11.316 -4.859 -3.853 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -12.349 -5.580 -2.596 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -12.845 -4.071 -3.398 1.00 0.00 H new ATOM 137 N ALA A 9 -11.539 -1.512 -2.530 1.00 0.00 N ATOM 138 CA ALA A 9 -11.154 -0.219 -3.086 1.00 0.00 C ATOM 139 C ALA A 9 -9.889 0.302 -2.413 1.00 0.00 C ATOM 140 O ALA A 9 -8.913 0.642 -3.084 1.00 0.00 O ATOM 141 CB ALA A 9 -12.287 0.790 -2.895 1.00 0.00 C ATOM 0 H ALA A 9 -12.471 -1.534 -2.116 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.957 -0.349 -4.150 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.991 1.752 -3.313 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.182 0.433 -3.404 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.496 0.905 -1.831 1.00 0.00 H new ATOM 147 N GLY A 10 -9.909 0.366 -1.086 1.00 0.00 N ATOM 148 CA GLY A 10 -8.755 0.851 -0.338 1.00 0.00 C ATOM 149 C GLY A 10 -7.509 0.045 -0.679 1.00 0.00 C ATOM 150 O GLY A 10 -6.516 0.596 -1.153 1.00 0.00 O ATOM 0 H GLY A 10 -10.705 0.091 -0.510 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.586 1.904 -0.565 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.955 0.784 0.731 1.00 0.00 H new ATOM 154 N LYS A 11 -7.566 -1.261 -0.438 1.00 0.00 N ATOM 155 CA LYS A 11 -6.429 -2.122 -0.735 1.00 0.00 C ATOM 156 C LYS A 11 -5.878 -1.793 -2.117 1.00 0.00 C ATOM 157 O LYS A 11 -4.667 -1.815 -2.336 1.00 0.00 O ATOM 158 CB LYS A 11 -6.852 -3.592 -0.682 1.00 0.00 C ATOM 159 CG LYS A 11 -5.609 -4.480 -0.592 1.00 0.00 C ATOM 160 CD LYS A 11 -6.033 -5.935 -0.384 1.00 0.00 C ATOM 161 CE LYS A 11 -4.794 -6.794 -0.126 1.00 0.00 C ATOM 162 NZ LYS A 11 -5.215 -8.146 0.340 1.00 0.00 N ATOM 0 H LYS A 11 -8.375 -1.740 -0.044 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.653 -1.951 0.011 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.498 -3.764 0.179 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.430 -3.847 -1.570 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.018 -4.389 -1.503 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.975 -4.154 0.233 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.721 -6.008 0.458 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.565 -6.299 -1.263 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.202 -6.880 -1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.160 -6.321 0.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.373 -8.730 0.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.763 -8.055 1.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.803 -8.597 -0.389 1.00 0.00 H new ATOM 176 N GLU A 12 -6.779 -1.475 -3.040 1.00 0.00 N ATOM 177 CA GLU A 12 -6.381 -1.128 -4.394 1.00 0.00 C ATOM 178 C GLU A 12 -5.830 0.293 -4.429 1.00 0.00 C ATOM 179 O GLU A 12 -5.030 0.638 -5.299 1.00 0.00 O ATOM 180 CB GLU A 12 -7.580 -1.242 -5.340 1.00 0.00 C ATOM 181 CG GLU A 12 -7.853 -2.715 -5.646 1.00 0.00 C ATOM 182 CD GLU A 12 -9.187 -2.857 -6.371 1.00 0.00 C ATOM 183 OE1 GLU A 12 -9.529 -1.959 -7.123 1.00 0.00 O ATOM 184 OE2 GLU A 12 -9.849 -3.862 -6.163 1.00 0.00 O ATOM 0 H GLU A 12 -7.785 -1.451 -2.874 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.604 -1.820 -4.719 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.459 -0.785 -4.886 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.380 -0.699 -6.264 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.050 -3.122 -6.261 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.869 -3.291 -4.720 1.00 0.00 H new ATOM 191 N ALA A 13 -6.255 1.112 -3.471 1.00 0.00 N ATOM 192 CA ALA A 13 -5.789 2.491 -3.399 1.00 0.00 C ATOM 193 C ALA A 13 -4.421 2.549 -2.727 1.00 0.00 C ATOM 194 O ALA A 13 -3.661 3.496 -2.925 1.00 0.00 O ATOM 195 CB ALA A 13 -6.786 3.342 -2.611 1.00 0.00 C ATOM 0 H ALA A 13 -6.915 0.847 -2.740 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.705 2.884 -4.412 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.428 4.371 -2.563 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.756 3.318 -3.107 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.885 2.945 -1.601 1.00 0.00 H new ATOM 201 N ALA A 14 -4.115 1.525 -1.934 1.00 0.00 N ATOM 202 CA ALA A 14 -2.834 1.465 -1.237 1.00 0.00 C ATOM 203 C ALA A 14 -1.786 0.767 -2.098 1.00 0.00 C ATOM 204 O ALA A 14 -0.592 0.821 -1.803 1.00 0.00 O ATOM 205 CB ALA A 14 -2.993 0.711 0.084 1.00 0.00 C ATOM 0 H ALA A 14 -4.732 0.731 -1.759 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.504 2.484 -1.037 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.033 0.671 0.598 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.719 1.227 0.712 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.341 -0.303 -0.115 1.00 0.00 H new ATOM 211 N LYS A 15 -2.238 0.111 -3.163 1.00 0.00 N ATOM 212 CA LYS A 15 -1.322 -0.594 -4.054 1.00 0.00 C ATOM 213 C LYS A 15 -0.186 0.327 -4.486 1.00 0.00 C ATOM 214 O LYS A 15 0.950 -0.113 -4.649 1.00 0.00 O ATOM 215 CB LYS A 15 -2.077 -1.116 -5.284 1.00 0.00 C ATOM 216 CG LYS A 15 -2.318 0.026 -6.277 1.00 0.00 C ATOM 217 CD LYS A 15 -3.285 -0.440 -7.367 1.00 0.00 C ATOM 218 CE LYS A 15 -3.632 0.738 -8.281 1.00 0.00 C ATOM 219 NZ LYS A 15 -4.263 0.228 -9.532 1.00 0.00 N ATOM 0 H LYS A 15 -3.221 0.053 -3.428 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.897 -1.441 -3.516 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.504 -1.910 -5.763 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.029 -1.550 -4.979 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.728 0.892 -5.758 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.374 0.339 -6.723 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.834 -1.244 -7.948 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.192 -0.843 -6.915 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.312 1.420 -7.770 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.732 1.304 -8.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.499 1.028 -10.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.600 -0.407 -10.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.131 -0.294 -9.295 1.00 0.00 H new ATOM 233 N ALA A 16 -0.496 1.607 -4.659 1.00 0.00 N ATOM 234 CA ALA A 16 0.515 2.576 -5.059 1.00 0.00 C ATOM 235 C ALA A 16 1.610 2.624 -4.007 1.00 0.00 C ATOM 236 O ALA A 16 2.766 2.290 -4.274 1.00 0.00 O ATOM 237 CB ALA A 16 -0.119 3.961 -5.203 1.00 0.00 C ATOM 0 H ALA A 16 -1.431 1.994 -4.530 1.00 0.00 H new ATOM 0 HA ALA A 16 0.941 2.278 -6.017 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.643 4.681 -5.502 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.902 3.926 -5.960 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.550 4.265 -4.249 1.00 0.00 H new ATOM 243 N ALA A 17 1.226 3.026 -2.805 1.00 0.00 N ATOM 244 CA ALA A 17 2.167 3.102 -1.696 1.00 0.00 C ATOM 245 C ALA A 17 2.908 1.785 -1.556 1.00 0.00 C ATOM 246 O ALA A 17 4.137 1.737 -1.572 1.00 0.00 O ATOM 247 CB ALA A 17 1.413 3.387 -0.399 1.00 0.00 C ATOM 0 H ALA A 17 0.273 3.304 -2.572 1.00 0.00 H new ATOM 0 HA ALA A 17 2.879 3.903 -1.893 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.120 3.443 0.428 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.882 4.335 -0.487 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.697 2.587 -0.211 1.00 0.00 H new ATOM 253 N ALA A 18 2.131 0.725 -1.415 1.00 0.00 N ATOM 254 CA ALA A 18 2.672 -0.626 -1.265 1.00 0.00 C ATOM 255 C ALA A 18 4.010 -0.770 -1.988 1.00 0.00 C ATOM 256 O ALA A 18 4.996 -1.212 -1.398 1.00 0.00 O ATOM 257 CB ALA A 18 1.677 -1.645 -1.824 1.00 0.00 C ATOM 0 H ALA A 18 1.112 0.770 -1.401 1.00 0.00 H new ATOM 0 HA ALA A 18 2.835 -0.810 -0.203 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.083 -2.650 -1.711 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.736 -1.571 -1.280 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.502 -1.441 -2.880 1.00 0.00 H new ATOM 263 N LYS A 19 4.042 -0.394 -3.264 1.00 0.00 N ATOM 264 CA LYS A 19 5.270 -0.489 -4.041 1.00 0.00 C ATOM 265 C LYS A 19 6.203 0.660 -3.683 1.00 0.00 C ATOM 266 O LYS A 19 7.229 0.466 -3.031 1.00 0.00 O ATOM 267 CB LYS A 19 4.972 -0.439 -5.547 1.00 0.00 C ATOM 268 CG LYS A 19 3.658 -1.168 -5.872 1.00 0.00 C ATOM 269 CD LYS A 19 2.818 -0.289 -6.800 1.00 0.00 C ATOM 270 CE LYS A 19 1.638 -1.095 -7.346 1.00 0.00 C ATOM 271 NZ LYS A 19 0.741 -0.196 -8.126 1.00 0.00 N ATOM 0 H LYS A 19 3.240 -0.025 -3.775 1.00 0.00 H new ATOM 0 HA LYS A 19 5.744 -1.441 -3.804 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.907 0.599 -5.874 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.793 -0.897 -6.099 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.867 -2.126 -6.348 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.108 -1.380 -4.955 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.455 0.585 -6.259 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.432 0.078 -7.623 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.999 -1.905 -7.980 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.086 -1.554 -6.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.167 -0.673 -8.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.577 0.681 -7.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.186 0.033 -9.037 1.00 0.00 H new ATOM 285 N ALA A 20 5.834 1.858 -4.121 1.00 0.00 N ATOM 286 CA ALA A 20 6.636 3.047 -3.852 1.00 0.00 C ATOM 287 C ALA A 20 7.140 3.047 -2.411 1.00 0.00 C ATOM 288 O ALA A 20 8.088 3.757 -2.076 1.00 0.00 O ATOM 289 CB ALA A 20 5.803 4.307 -4.101 1.00 0.00 C ATOM 0 H ALA A 20 4.987 2.032 -4.662 1.00 0.00 H new ATOM 0 HA ALA A 20 7.495 3.038 -4.523 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.409 5.190 -3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.472 4.325 -5.139 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.934 4.304 -3.443 1.00 0.00 H new ATOM 295 N ALA A 21 6.500 2.247 -1.564 1.00 0.00 N ATOM 296 CA ALA A 21 6.890 2.163 -0.161 1.00 0.00 C ATOM 297 C ALA A 21 7.986 1.120 0.032 1.00 0.00 C ATOM 298 O ALA A 21 9.140 1.458 0.291 1.00 0.00 O ATOM 299 CB ALA A 21 5.677 1.794 0.696 1.00 0.00 C ATOM 0 H ALA A 21 5.714 1.651 -1.822 1.00 0.00 H new ATOM 0 HA ALA A 21 7.273 3.136 0.148 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.976 1.733 1.742 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.906 2.556 0.583 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.284 0.830 0.374 1.00 0.00 H new ATOM 305 N GLY A 22 7.614 -0.151 -0.095 1.00 0.00 N ATOM 306 CA GLY A 22 8.571 -1.241 0.068 1.00 0.00 C ATOM 307 C GLY A 22 9.912 -0.892 -0.568 1.00 0.00 C ATOM 308 O GLY A 22 10.951 -0.928 0.090 1.00 0.00 O ATOM 0 H GLY A 22 6.663 -0.450 -0.309 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.711 -1.451 1.128 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.174 -2.149 -0.387 1.00 0.00 H new ATOM 312 N LYS A 23 9.881 -0.552 -1.851 1.00 0.00 N ATOM 313 CA LYS A 23 11.101 -0.196 -2.568 1.00 0.00 C ATOM 314 C LYS A 23 11.997 0.686 -1.700 1.00 0.00 C ATOM 315 O LYS A 23 13.066 0.261 -1.263 1.00 0.00 O ATOM 316 CB LYS A 23 10.744 0.541 -3.864 1.00 0.00 C ATOM 317 CG LYS A 23 11.864 0.356 -4.893 1.00 0.00 C ATOM 318 CD LYS A 23 13.181 0.886 -4.320 1.00 0.00 C ATOM 319 CE LYS A 23 14.174 1.128 -5.458 1.00 0.00 C ATOM 320 NZ LYS A 23 15.532 1.360 -4.891 1.00 0.00 N ATOM 0 H LYS A 23 9.031 -0.515 -2.414 1.00 0.00 H new ATOM 0 HA LYS A 23 11.643 -1.111 -2.809 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.804 0.159 -4.263 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.596 1.602 -3.661 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.966 -0.699 -5.149 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.617 0.885 -5.813 1.00 0.00 H new ATOM 0 HD2 LYS A 23 13.005 1.813 -3.774 1.00 0.00 H new ATOM 0 HD3 LYS A 23 13.594 0.171 -3.609 1.00 0.00 H new ATOM 0 HE2 LYS A 23 14.190 0.269 -6.129 1.00 0.00 H new ATOM 0 HE3 LYS A 23 13.863 1.989 -6.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 16.208 1.525 -5.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 15.510 2.192 -4.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 15.827 0.526 -4.345 1.00 0.00 H new ATOM 334 N ALA A 24 11.554 1.915 -1.464 1.00 0.00 N ATOM 335 CA ALA A 24 12.323 2.854 -0.655 1.00 0.00 C ATOM 336 C ALA A 24 12.501 2.332 0.769 1.00 0.00 C ATOM 337 O ALA A 24 13.397 2.769 1.490 1.00 0.00 O ATOM 338 CB ALA A 24 11.615 4.209 -0.617 1.00 0.00 C ATOM 0 H ALA A 24 10.672 2.284 -1.819 1.00 0.00 H new ATOM 0 HA ALA A 24 13.308 2.966 -1.109 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.195 4.906 -0.011 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.522 4.600 -1.630 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.623 4.089 -0.182 1.00 0.00 H new ATOM 344 N ALA A 25 11.642 1.400 1.170 1.00 0.00 N ATOM 345 CA ALA A 25 11.721 0.836 2.514 1.00 0.00 C ATOM 346 C ALA A 25 13.011 0.041 2.691 1.00 0.00 C ATOM 347 O ALA A 25 13.687 0.158 3.712 1.00 0.00 O ATOM 348 CB ALA A 25 10.514 -0.069 2.778 1.00 0.00 C ATOM 0 H ALA A 25 10.891 1.023 0.592 1.00 0.00 H new ATOM 0 HA ALA A 25 11.717 1.658 3.230 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.584 -0.484 3.783 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.597 0.513 2.688 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.502 -0.881 2.050 1.00 0.00 H new ATOM 354 N LEU A 26 13.347 -0.767 1.690 1.00 0.00 N ATOM 355 CA LEU A 26 14.560 -1.574 1.752 1.00 0.00 C ATOM 356 C LEU A 26 15.798 -0.683 1.705 1.00 0.00 C ATOM 357 O LEU A 26 16.774 -0.923 2.416 1.00 0.00 O ATOM 358 CB LEU A 26 14.598 -2.562 0.581 1.00 0.00 C ATOM 359 CG LEU A 26 13.501 -3.621 0.756 1.00 0.00 C ATOM 360 CD1 LEU A 26 12.621 -3.677 -0.497 1.00 0.00 C ATOM 361 CD2 LEU A 26 14.138 -4.995 0.984 1.00 0.00 C ATOM 0 H LEU A 26 12.803 -0.880 0.835 1.00 0.00 H new ATOM 0 HA LEU A 26 14.555 -2.127 2.691 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.456 -2.030 -0.360 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.575 -3.043 0.531 1.00 0.00 H new ATOM 0 HG LEU A 26 12.889 -3.353 1.617 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.845 -4.431 -0.364 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.157 -2.704 -0.659 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.234 -3.935 -1.361 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.355 -5.743 1.108 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.757 -5.256 0.126 1.00 0.00 H new ATOM 0 HD23 LEU A 26 14.756 -4.965 1.881 1.00 0.00 H new ATOM 373 N ASN A 27 15.749 0.346 0.865 1.00 0.00 N ATOM 374 CA ASN A 27 16.873 1.267 0.735 1.00 0.00 C ATOM 375 C ASN A 27 17.188 1.920 2.078 1.00 0.00 C ATOM 376 O ASN A 27 18.347 2.185 2.394 1.00 0.00 O ATOM 377 CB ASN A 27 16.546 2.348 -0.297 1.00 0.00 C ATOM 378 CG ASN A 27 17.781 3.202 -0.568 1.00 0.00 C ATOM 379 OD1 ASN A 27 18.720 2.747 -1.221 1.00 0.00 O ATOM 380 ND2 ASN A 27 17.836 4.419 -0.102 1.00 0.00 N ATOM 0 H ASN A 27 14.950 0.562 0.269 1.00 0.00 H new ATOM 0 HA ASN A 27 17.745 0.703 0.405 1.00 0.00 H new ATOM 0 HB2 ASN A 27 16.203 1.886 -1.223 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.733 2.976 0.067 1.00 0.00 H new ATOM 0 HD21 ASN A 27 18.658 4.996 -0.278 1.00 0.00 H new ATOM 0 HD22 ASN A 27 17.057 4.794 0.439 1.00 0.00 H new ATOM 387 N ALA A 28 16.146 2.173 2.864 1.00 0.00 N ATOM 388 CA ALA A 28 16.322 2.794 4.173 1.00 0.00 C ATOM 389 C ALA A 28 17.377 2.045 4.982 1.00 0.00 C ATOM 390 O ALA A 28 18.271 2.654 5.569 1.00 0.00 O ATOM 391 CB ALA A 28 14.996 2.793 4.934 1.00 0.00 C ATOM 0 H ALA A 28 15.179 1.960 2.621 1.00 0.00 H new ATOM 0 HA ALA A 28 16.654 3.822 4.026 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.136 3.258 5.910 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.251 3.353 4.368 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.654 1.767 5.067 1.00 0.00 H new ATOM 397 N VAL A 29 17.264 0.721 5.009 1.00 0.00 N ATOM 398 CA VAL A 29 18.213 -0.103 5.750 1.00 0.00 C ATOM 399 C VAL A 29 19.645 0.343 5.470 1.00 0.00 C ATOM 400 O VAL A 29 20.484 0.369 6.369 1.00 0.00 O ATOM 401 CB VAL A 29 18.047 -1.572 5.359 1.00 0.00 C ATOM 402 CG1 VAL A 29 19.049 -2.425 6.139 1.00 0.00 C ATOM 403 CG2 VAL A 29 16.625 -2.027 5.690 1.00 0.00 C ATOM 0 H VAL A 29 16.530 0.198 4.530 1.00 0.00 H new ATOM 0 HA VAL A 29 18.011 0.013 6.815 1.00 0.00 H new ATOM 0 HB VAL A 29 18.228 -1.687 4.290 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.930 -3.472 5.860 1.00 0.00 H new ATOM 0 HG12 VAL A 29 20.063 -2.100 5.906 1.00 0.00 H new ATOM 0 HG13 VAL A 29 18.869 -2.312 7.208 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.504 -3.074 5.412 1.00 0.00 H new ATOM 0 HG22 VAL A 29 16.446 -1.912 6.759 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.910 -1.419 5.135 1.00 0.00 H new ATOM 413 N SER A 30 19.917 0.690 4.215 1.00 0.00 N ATOM 414 CA SER A 30 21.252 1.132 3.829 1.00 0.00 C ATOM 415 C SER A 30 21.645 2.384 4.606 1.00 0.00 C ATOM 416 O SER A 30 22.701 2.430 5.237 1.00 0.00 O ATOM 417 CB SER A 30 21.294 1.424 2.329 1.00 0.00 C ATOM 418 OG SER A 30 22.648 1.510 1.904 1.00 0.00 O ATOM 0 H SER A 30 19.237 0.674 3.455 1.00 0.00 H new ATOM 0 HA SER A 30 21.960 0.336 4.061 1.00 0.00 H new ATOM 0 HB2 SER A 30 20.778 0.637 1.779 1.00 0.00 H new ATOM 0 HB3 SER A 30 20.773 2.357 2.114 1.00 0.00 H new ATOM 0 HG SER A 30 22.678 1.695 0.942 1.00 0.00 H new ATOM 424 N GLU A 31 20.787 3.397 4.554 1.00 0.00 N ATOM 425 CA GLU A 31 21.049 4.646 5.256 1.00 0.00 C ATOM 426 C GLU A 31 21.133 4.403 6.760 1.00 0.00 C ATOM 427 O GLU A 31 22.082 4.832 7.417 1.00 0.00 O ATOM 428 CB GLU A 31 19.933 5.651 4.957 1.00 0.00 C ATOM 429 CG GLU A 31 20.207 6.343 3.619 1.00 0.00 C ATOM 430 CD GLU A 31 19.102 7.351 3.318 1.00 0.00 C ATOM 431 OE1 GLU A 31 18.043 7.234 3.914 1.00 0.00 O ATOM 432 OE2 GLU A 31 19.329 8.222 2.495 1.00 0.00 O ATOM 0 H GLU A 31 19.909 3.377 4.036 1.00 0.00 H new ATOM 0 HA GLU A 31 22.002 5.048 4.912 1.00 0.00 H new ATOM 0 HB2 GLU A 31 18.970 5.141 4.923 1.00 0.00 H new ATOM 0 HB3 GLU A 31 19.874 6.391 5.755 1.00 0.00 H new ATOM 0 HG2 GLU A 31 21.172 6.848 3.652 1.00 0.00 H new ATOM 0 HG3 GLU A 31 20.262 5.602 2.821 1.00 0.00 H new ATOM 439 N ALA A 32 20.133 3.713 7.299 1.00 0.00 N ATOM 440 CA ALA A 32 20.102 3.418 8.726 1.00 0.00 C ATOM 441 C ALA A 32 21.451 2.879 9.191 1.00 0.00 C ATOM 442 O ALA A 32 21.855 3.093 10.335 1.00 0.00 O ATOM 443 CB ALA A 32 19.008 2.392 9.024 1.00 0.00 C ATOM 0 H ALA A 32 19.338 3.350 6.773 1.00 0.00 H new ATOM 0 HA ALA A 32 19.888 4.341 9.264 1.00 0.00 H new ATOM 0 HB1 ALA A 32 18.992 2.177 10.093 1.00 0.00 H new ATOM 0 HB2 ALA A 32 18.041 2.792 8.720 1.00 0.00 H new ATOM 0 HB3 ALA A 32 19.210 1.474 8.473 1.00 0.00 H new ATOM 449 N VAL A 33 22.143 2.178 8.298 1.00 0.00 N ATOM 450 CA VAL A 33 23.448 1.610 8.627 1.00 0.00 C ATOM 451 C VAL A 33 24.353 1.600 7.400 1.00 0.00 C ATOM 452 O VAL A 33 24.120 0.843 6.457 1.00 0.00 O ATOM 453 CB VAL A 33 23.281 0.183 9.149 1.00 0.00 C ATOM 454 CG1 VAL A 33 24.628 -0.337 9.654 1.00 0.00 C ATOM 455 CG2 VAL A 33 22.270 0.176 10.298 1.00 0.00 C ATOM 0 H VAL A 33 21.826 1.990 7.347 1.00 0.00 H new ATOM 0 HA VAL A 33 23.907 2.228 9.399 1.00 0.00 H new ATOM 0 HB VAL A 33 22.922 -0.458 8.344 1.00 0.00 H new ATOM 0 HG11 VAL A 33 24.509 -1.355 10.026 1.00 0.00 H new ATOM 0 HG12 VAL A 33 25.350 -0.332 8.837 1.00 0.00 H new ATOM 0 HG13 VAL A 33 24.987 0.304 10.459 1.00 0.00 H new ATOM 0 HG21 VAL A 33 22.150 -0.841 10.671 1.00 0.00 H new ATOM 0 HG22 VAL A 33 22.629 0.818 11.103 1.00 0.00 H new ATOM 0 HG23 VAL A 33 21.310 0.547 9.940 1.00 0.00 H new HETATM 465 N NH2 A 34 25.382 2.401 7.355 1.00 0.00 N TER 468 NH2 A 34