USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 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 13 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 15 LYS NZ :NH3+ 154:sc= -0.452 (180deg=-0.501) USER MOD Single : A 1 SER N :NH3+ -111:sc= 0.396 (180deg=0.000793) USER MOD Single : A 1 SER OG : rot 180:sc= 0.172 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 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 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 12 ASN : amide:sc= -0.0989 X(o=-0.099,f=-0.012) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -46:sc= 1.15 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.659 -14.275 2.748 1.00 74.23 N ATOM 2 CA SER A 1 -4.914 -14.367 2.010 1.00 12.15 C ATOM 3 C SER A 1 -4.784 -13.722 0.634 1.00 63.42 C ATOM 4 O SER A 1 -5.090 -14.342 -0.385 1.00 11.20 O ATOM 5 CB SER A 1 -6.042 -13.695 2.796 1.00 50.21 C ATOM 6 OG SER A 1 -5.675 -13.502 4.151 1.00 50.41 O ATOM 0 H1 SER A 1 -3.242 -15.223 2.844 1.00 74.23 H new ATOM 0 H2 SER A 1 -2.999 -13.657 2.234 1.00 74.23 H new ATOM 0 H3 SER A 1 -3.840 -13.879 3.693 1.00 74.23 H new ATOM 0 HA SER A 1 -5.152 -15.422 1.876 1.00 12.15 H new ATOM 0 HB2 SER A 1 -6.284 -12.734 2.341 1.00 50.21 H new ATOM 0 HB3 SER A 1 -6.942 -14.308 2.743 1.00 50.21 H new ATOM 0 HG SER A 1 -6.412 -13.070 4.631 1.00 50.41 H new ATOM 12 N TRP A 2 -4.327 -12.476 0.613 1.00 52.55 N ATOM 13 CA TRP A 2 -4.156 -11.746 -0.639 1.00 2.23 C ATOM 14 C TRP A 2 -2.865 -10.934 -0.623 1.00 71.43 C ATOM 15 O TRP A 2 -2.389 -10.526 0.437 1.00 34.00 O ATOM 16 CB TRP A 2 -5.350 -10.822 -0.882 1.00 75.10 C ATOM 17 CG TRP A 2 -6.520 -11.517 -1.511 1.00 40.23 C ATOM 18 CD1 TRP A 2 -7.340 -12.437 -0.923 1.00 51.03 C ATOM 19 CD2 TRP A 2 -6.998 -11.348 -2.850 1.00 63.34 C ATOM 20 NE1 TRP A 2 -8.299 -12.851 -1.816 1.00 50.33 N ATOM 21 CE2 TRP A 2 -8.111 -12.197 -3.005 1.00 53.04 C ATOM 22 CE3 TRP A 2 -6.595 -10.562 -3.933 1.00 2.31 C ATOM 23 CZ2 TRP A 2 -8.823 -12.280 -4.199 1.00 60.21 C ATOM 24 CZ3 TRP A 2 -7.302 -10.646 -5.117 1.00 50.31 C ATOM 25 CH2 TRP A 2 -8.406 -11.499 -5.243 1.00 33.05 C ATOM 0 H TRP A 2 -4.068 -11.949 1.447 1.00 52.55 H new ATOM 0 HA TRP A 2 -4.097 -12.473 -1.449 1.00 2.23 H new ATOM 0 HB2 TRP A 2 -5.662 -10.386 0.067 1.00 75.10 H new ATOM 0 HB3 TRP A 2 -5.038 -9.998 -1.524 1.00 75.10 H new ATOM 0 HD1 TRP A 2 -7.248 -12.788 0.094 1.00 51.03 H new ATOM 0 HE1 TRP A 2 -9.032 -13.534 -1.625 1.00 50.33 H new ATOM 0 HE3 TRP A 2 -5.746 -9.900 -3.846 1.00 2.31 H new ATOM 0 HZ2 TRP A 2 -9.674 -12.937 -4.298 1.00 60.21 H new ATOM 0 HZ3 TRP A 2 -6.998 -10.043 -5.960 1.00 50.31 H new ATOM 0 HH2 TRP A 2 -8.938 -11.541 -6.182 1.00 33.05 H new ATOM 36 N LEU A 3 -2.302 -10.704 -1.804 1.00 53.33 N ATOM 37 CA LEU A 3 -1.065 -9.940 -1.926 1.00 54.03 C ATOM 38 C LEU A 3 -1.275 -8.697 -2.785 1.00 15.23 C ATOM 39 O LEU A 3 -0.796 -7.613 -2.453 1.00 12.33 O ATOM 40 CB LEU A 3 0.037 -10.811 -2.531 1.00 3.21 C ATOM 41 CG LEU A 3 -0.398 -11.776 -3.634 1.00 55.32 C ATOM 42 CD1 LEU A 3 0.736 -12.006 -4.620 1.00 70.43 C ATOM 43 CD2 LEU A 3 -0.864 -13.095 -3.036 1.00 21.14 C ATOM 0 H LEU A 3 -2.682 -11.035 -2.691 1.00 53.33 H new ATOM 0 HA LEU A 3 -0.763 -9.623 -0.928 1.00 54.03 H new ATOM 0 HB2 LEU A 3 0.810 -10.156 -2.933 1.00 3.21 H new ATOM 0 HB3 LEU A 3 0.495 -11.390 -1.729 1.00 3.21 H new ATOM 0 HG LEU A 3 -1.234 -11.329 -4.172 1.00 55.32 H new ATOM 0 HD11 LEU A 3 0.408 -12.695 -5.398 1.00 70.43 H new ATOM 0 HD12 LEU A 3 1.022 -11.057 -5.073 1.00 70.43 H new ATOM 0 HD13 LEU A 3 1.593 -12.431 -4.097 1.00 70.43 H new ATOM 0 HD21 LEU A 3 -1.170 -13.769 -3.836 1.00 21.14 H new ATOM 0 HD22 LEU A 3 -0.048 -13.547 -2.472 1.00 21.14 H new ATOM 0 HD23 LEU A 3 -1.708 -12.915 -2.371 1.00 21.14 H new ATOM 55 N SER A 4 -1.997 -8.861 -3.889 1.00 22.40 N ATOM 56 CA SER A 4 -2.269 -7.753 -4.796 1.00 54.23 C ATOM 57 C SER A 4 -0.975 -7.062 -5.215 1.00 21.42 C ATOM 58 O SER A 4 -0.639 -5.989 -4.713 1.00 73.23 O ATOM 59 CB SER A 4 -3.208 -6.743 -4.134 1.00 13.23 C ATOM 60 OG SER A 4 -4.554 -7.183 -4.191 1.00 61.43 O ATOM 0 H SER A 4 -2.404 -9.751 -4.177 1.00 22.40 H new ATOM 0 HA SER A 4 -2.750 -8.156 -5.687 1.00 54.23 H new ATOM 0 HB2 SER A 4 -2.914 -6.596 -3.095 1.00 13.23 H new ATOM 0 HB3 SER A 4 -3.117 -5.777 -4.631 1.00 13.23 H new ATOM 0 HG SER A 4 -5.133 -6.521 -3.760 1.00 61.43 H new ATOM 66 N LYS A 5 -0.251 -7.686 -6.138 1.00 22.33 N ATOM 67 CA LYS A 5 1.007 -7.134 -6.627 1.00 12.33 C ATOM 68 C LYS A 5 0.769 -5.840 -7.399 1.00 0.02 C ATOM 69 O LYS A 5 -0.337 -5.582 -7.874 1.00 75.31 O ATOM 70 CB LYS A 5 1.721 -8.150 -7.521 1.00 13.01 C ATOM 71 CG LYS A 5 3.028 -8.660 -6.939 1.00 35.22 C ATOM 72 CD LYS A 5 2.825 -9.949 -6.160 1.00 24.20 C ATOM 73 CE LYS A 5 3.926 -10.157 -5.131 1.00 62.32 C ATOM 74 NZ LYS A 5 4.754 -11.356 -5.439 1.00 72.42 N ATOM 0 H LYS A 5 -0.514 -8.575 -6.563 1.00 22.33 H new ATOM 0 HA LYS A 5 1.637 -6.912 -5.766 1.00 12.33 H new ATOM 0 HB2 LYS A 5 1.057 -8.996 -7.697 1.00 13.01 H new ATOM 0 HB3 LYS A 5 1.919 -7.693 -8.490 1.00 13.01 H new ATOM 0 HG2 LYS A 5 3.744 -8.828 -7.743 1.00 35.22 H new ATOM 0 HG3 LYS A 5 3.457 -7.901 -6.284 1.00 35.22 H new ATOM 0 HD2 LYS A 5 1.857 -9.924 -5.659 1.00 24.20 H new ATOM 0 HD3 LYS A 5 2.806 -10.793 -6.849 1.00 24.20 H new ATOM 0 HE2 LYS A 5 4.564 -9.274 -5.098 1.00 62.32 H new ATOM 0 HE3 LYS A 5 3.482 -10.267 -4.141 1.00 62.32 H new ATOM 0 HZ1 LYS A 5 5.493 -11.463 -4.715 1.00 72.42 H new ATOM 0 HZ2 LYS A 5 4.150 -12.203 -5.445 1.00 72.42 H new ATOM 0 HZ3 LYS A 5 5.198 -11.241 -6.372 1.00 72.42 H new ATOM 88 N THR A 6 1.815 -5.029 -7.522 1.00 1.40 N ATOM 89 CA THR A 6 1.720 -3.762 -8.237 1.00 30.13 C ATOM 90 C THR A 6 2.808 -3.646 -9.298 1.00 23.52 C ATOM 91 O THR A 6 3.793 -4.384 -9.273 1.00 41.02 O ATOM 92 CB THR A 6 1.828 -2.564 -7.274 1.00 60.41 C ATOM 93 OG1 THR A 6 3.004 -2.689 -6.467 1.00 63.01 O ATOM 94 CG2 THR A 6 0.600 -2.476 -6.380 1.00 65.20 C ATOM 0 H THR A 6 2.738 -5.227 -7.136 1.00 1.40 H new ATOM 0 HA THR A 6 0.743 -3.744 -8.720 1.00 30.13 H new ATOM 0 HB THR A 6 1.891 -1.653 -7.868 1.00 60.41 H new ATOM 0 HG1 THR A 6 3.066 -1.923 -5.859 1.00 63.01 H new ATOM 0 HG21 THR A 6 0.699 -1.623 -5.709 1.00 65.20 H new ATOM 0 HG22 THR A 6 -0.290 -2.352 -6.996 1.00 65.20 H new ATOM 0 HG23 THR A 6 0.511 -3.390 -5.794 1.00 65.20 H new ATOM 102 N ALA A 7 2.624 -2.716 -10.229 1.00 3.25 N ATOM 103 CA ALA A 7 3.592 -2.502 -11.297 1.00 64.10 C ATOM 104 C ALA A 7 3.655 -3.707 -12.230 1.00 2.31 C ATOM 105 O ALA A 7 4.579 -3.835 -13.034 1.00 74.12 O ATOM 106 CB ALA A 7 4.967 -2.212 -10.713 1.00 42.03 C ATOM 0 H ALA A 7 1.813 -2.099 -10.265 1.00 3.25 H new ATOM 0 HA ALA A 7 3.268 -1.640 -11.880 1.00 64.10 H new ATOM 0 HB1 ALA A 7 5.680 -2.054 -11.522 1.00 42.03 H new ATOM 0 HB2 ALA A 7 4.918 -1.317 -10.093 1.00 42.03 H new ATOM 0 HB3 ALA A 7 5.290 -3.057 -10.105 1.00 42.03 H new ATOM 112 N LYS A 8 2.668 -4.589 -12.117 1.00 53.42 N ATOM 113 CA LYS A 8 2.610 -5.783 -12.951 1.00 35.53 C ATOM 114 C LYS A 8 2.679 -5.419 -14.430 1.00 53.22 C ATOM 115 O LYS A 8 3.097 -6.226 -15.261 1.00 33.15 O ATOM 116 CB LYS A 8 1.325 -6.566 -12.667 1.00 64.10 C ATOM 117 CG LYS A 8 0.986 -7.587 -13.739 1.00 20.20 C ATOM 118 CD LYS A 8 0.310 -8.813 -13.148 1.00 10.14 C ATOM 119 CE LYS A 8 -0.322 -9.677 -14.228 1.00 53.53 C ATOM 120 NZ LYS A 8 -1.517 -10.409 -13.724 1.00 63.44 N ATOM 0 H LYS A 8 1.897 -4.499 -11.455 1.00 53.42 H new ATOM 0 HA LYS A 8 3.470 -6.407 -12.709 1.00 35.53 H new ATOM 0 HB2 LYS A 8 1.425 -7.077 -11.709 1.00 64.10 H new ATOM 0 HB3 LYS A 8 0.496 -5.865 -12.570 1.00 64.10 H new ATOM 0 HG2 LYS A 8 0.331 -7.132 -14.482 1.00 20.20 H new ATOM 0 HG3 LYS A 8 1.896 -7.887 -14.258 1.00 20.20 H new ATOM 0 HD2 LYS A 8 1.041 -9.400 -12.592 1.00 10.14 H new ATOM 0 HD3 LYS A 8 -0.455 -8.501 -12.437 1.00 10.14 H new ATOM 0 HE2 LYS A 8 -0.609 -9.050 -15.072 1.00 53.53 H new ATOM 0 HE3 LYS A 8 0.413 -10.392 -14.597 1.00 53.53 H new ATOM 0 HZ1 LYS A 8 -1.919 -10.986 -14.490 1.00 63.44 H new ATOM 0 HZ2 LYS A 8 -1.239 -11.026 -12.935 1.00 63.44 H new ATOM 0 HZ3 LYS A 8 -2.229 -9.726 -13.395 1.00 63.44 H new ATOM 134 N LYS A 9 2.268 -4.197 -14.754 1.00 33.34 N ATOM 135 CA LYS A 9 2.285 -3.724 -16.132 1.00 44.35 C ATOM 136 C LYS A 9 1.787 -2.285 -16.220 1.00 3.41 C ATOM 137 O LYS A 9 1.032 -1.932 -17.127 1.00 34.45 O ATOM 138 CB LYS A 9 1.422 -4.628 -17.015 1.00 41.11 C ATOM 139 CG LYS A 9 2.026 -4.899 -18.382 1.00 54.14 C ATOM 140 CD LYS A 9 1.844 -3.715 -19.317 1.00 12.41 C ATOM 141 CE LYS A 9 2.327 -4.035 -20.723 1.00 74.12 C ATOM 142 NZ LYS A 9 1.906 -2.996 -21.704 1.00 62.51 N ATOM 0 H LYS A 9 1.919 -3.516 -14.079 1.00 33.34 H new ATOM 0 HA LYS A 9 3.315 -3.756 -16.487 1.00 44.35 H new ATOM 0 HB2 LYS A 9 1.263 -5.577 -16.503 1.00 41.11 H new ATOM 0 HB3 LYS A 9 0.443 -4.167 -17.145 1.00 41.11 H new ATOM 0 HG2 LYS A 9 3.088 -5.119 -18.274 1.00 54.14 H new ATOM 0 HG3 LYS A 9 1.560 -5.783 -18.818 1.00 54.14 H new ATOM 0 HD2 LYS A 9 0.792 -3.433 -19.348 1.00 12.41 H new ATOM 0 HD3 LYS A 9 2.392 -2.856 -18.929 1.00 12.41 H new ATOM 0 HE2 LYS A 9 3.414 -4.116 -20.724 1.00 74.12 H new ATOM 0 HE3 LYS A 9 1.935 -5.005 -21.030 1.00 74.12 H new ATOM 0 HZ1 LYS A 9 2.255 -3.250 -22.650 1.00 62.51 H new ATOM 0 HZ2 LYS A 9 0.868 -2.936 -21.722 1.00 62.51 H new ATOM 0 HZ3 LYS A 9 2.301 -2.075 -21.426 1.00 62.51 H new ATOM 156 N LEU A 10 2.216 -1.457 -15.274 1.00 0.44 N ATOM 157 CA LEU A 10 1.815 -0.054 -15.245 1.00 33.43 C ATOM 158 C LEU A 10 3.014 0.860 -15.470 1.00 45.20 C ATOM 159 O LEU A 10 3.070 1.595 -16.456 1.00 30.34 O ATOM 160 CB LEU A 10 1.149 0.279 -13.908 1.00 61.52 C ATOM 161 CG LEU A 10 0.447 -0.881 -13.201 1.00 32.01 C ATOM 162 CD1 LEU A 10 -0.189 -0.408 -11.903 1.00 24.24 C ATOM 163 CD2 LEU A 10 -0.599 -1.506 -14.112 1.00 74.40 C ATOM 0 H LEU A 10 2.841 -1.732 -14.517 1.00 0.44 H new ATOM 0 HA LEU A 10 1.100 0.111 -16.051 1.00 33.43 H new ATOM 0 HB2 LEU A 10 1.908 0.681 -13.237 1.00 61.52 H new ATOM 0 HB3 LEU A 10 0.419 1.071 -14.076 1.00 61.52 H new ATOM 0 HG LEU A 10 1.192 -1.640 -12.962 1.00 32.01 H new ATOM 0 HD11 LEU A 10 -0.684 -1.247 -11.414 1.00 24.24 H new ATOM 0 HD12 LEU A 10 0.582 -0.007 -11.245 1.00 24.24 H new ATOM 0 HD13 LEU A 10 -0.922 0.370 -12.119 1.00 24.24 H new ATOM 0 HD21 LEU A 10 -1.088 -2.330 -13.592 1.00 74.40 H new ATOM 0 HD22 LEU A 10 -1.341 -0.755 -14.382 1.00 74.40 H new ATOM 0 HD23 LEU A 10 -0.117 -1.882 -15.015 1.00 74.40 H new ATOM 175 N GLU A 11 3.973 0.808 -14.551 1.00 22.44 N ATOM 176 CA GLU A 11 5.173 1.631 -14.651 1.00 33.33 C ATOM 177 C GLU A 11 5.826 1.475 -16.021 1.00 4.32 C ATOM 178 O GLU A 11 6.411 0.437 -16.327 1.00 0.11 O ATOM 179 CB GLU A 11 6.169 1.255 -13.552 1.00 63.22 C ATOM 180 CG GLU A 11 6.618 2.435 -12.708 1.00 4.43 C ATOM 181 CD GLU A 11 7.044 2.025 -11.311 1.00 41.43 C ATOM 182 OE1 GLU A 11 7.889 1.114 -11.192 1.00 4.24 O ATOM 183 OE2 GLU A 11 6.531 2.617 -10.338 1.00 24.31 O ATOM 0 H GLU A 11 3.942 0.205 -13.729 1.00 22.44 H new ATOM 0 HA GLU A 11 4.880 2.673 -14.524 1.00 33.33 H new ATOM 0 HB2 GLU A 11 5.715 0.506 -12.903 1.00 63.22 H new ATOM 0 HB3 GLU A 11 7.044 0.792 -14.009 1.00 63.22 H new ATOM 0 HG2 GLU A 11 7.449 2.937 -13.204 1.00 4.43 H new ATOM 0 HG3 GLU A 11 5.805 3.157 -12.638 1.00 4.43 H new ATOM 190 N ASN A 12 5.722 2.516 -16.841 1.00 72.32 N ATOM 191 CA ASN A 12 6.302 2.495 -18.179 1.00 55.13 C ATOM 192 C ASN A 12 7.615 3.270 -18.215 1.00 23.20 C ATOM 193 O ASN A 12 8.483 3.002 -19.046 1.00 3.22 O ATOM 194 CB ASN A 12 5.320 3.087 -19.192 1.00 54.33 C ATOM 195 CG ASN A 12 4.909 2.085 -20.254 1.00 2.12 C ATOM 196 OD1 ASN A 12 4.989 2.364 -21.450 1.00 61.43 O ATOM 197 ND2 ASN A 12 4.467 0.911 -19.819 1.00 74.11 N ATOM 0 H ASN A 12 5.242 3.384 -16.603 1.00 72.32 H new ATOM 0 HA ASN A 12 6.506 1.457 -18.443 1.00 55.13 H new ATOM 0 HB2 ASN A 12 4.432 3.442 -18.668 1.00 54.33 H new ATOM 0 HB3 ASN A 12 5.775 3.954 -19.671 1.00 54.33 H new ATOM 0 HD21 ASN A 12 4.177 0.196 -20.486 1.00 74.11 H new ATOM 0 HD22 ASN A 12 4.418 0.724 -18.818 1.00 74.11 H new ATOM 204 N SER A 13 7.754 4.231 -17.307 1.00 62.22 N ATOM 205 CA SER A 13 8.961 5.047 -17.236 1.00 74.14 C ATOM 206 C SER A 13 8.862 6.064 -16.104 1.00 4.41 C ATOM 207 O SER A 13 9.300 7.206 -16.241 1.00 41.31 O ATOM 208 CB SER A 13 9.193 5.767 -18.566 1.00 1.41 C ATOM 209 OG SER A 13 10.561 5.731 -18.933 1.00 43.20 O ATOM 0 H SER A 13 7.046 4.464 -16.611 1.00 62.22 H new ATOM 0 HA SER A 13 9.806 4.388 -17.036 1.00 74.14 H new ATOM 0 HB2 SER A 13 8.592 5.300 -19.346 1.00 1.41 H new ATOM 0 HB3 SER A 13 8.862 6.802 -18.485 1.00 1.41 H new ATOM 0 HG SER A 13 10.683 6.196 -19.787 1.00 43.20 H new ATOM 215 N ALA A 14 8.284 5.641 -14.985 1.00 21.22 N ATOM 216 CA ALA A 14 8.130 6.513 -13.827 1.00 54.03 C ATOM 217 C ALA A 14 9.080 6.110 -12.705 1.00 62.22 C ATOM 218 O ALA A 14 9.066 6.698 -11.624 1.00 2.32 O ATOM 219 CB ALA A 14 6.690 6.488 -13.336 1.00 53.22 C ATOM 0 H ALA A 14 7.914 4.699 -14.856 1.00 21.22 H new ATOM 0 HA ALA A 14 8.381 7.529 -14.132 1.00 54.03 H new ATOM 0 HB1 ALA A 14 6.589 7.143 -12.471 1.00 53.22 H new ATOM 0 HB2 ALA A 14 6.028 6.832 -14.131 1.00 53.22 H new ATOM 0 HB3 ALA A 14 6.419 5.471 -13.054 1.00 53.22 H new ATOM 225 N LYS A 15 9.905 5.102 -12.969 1.00 3.24 N ATOM 226 CA LYS A 15 10.864 4.620 -11.982 1.00 31.44 C ATOM 227 C LYS A 15 12.255 5.184 -12.252 1.00 53.45 C ATOM 228 O LYS A 15 13.089 5.267 -11.351 1.00 10.41 O ATOM 229 CB LYS A 15 10.912 3.090 -11.992 1.00 50.05 C ATOM 230 CG LYS A 15 11.751 2.516 -13.121 1.00 74.12 C ATOM 231 CD LYS A 15 10.968 2.457 -14.423 1.00 25.34 C ATOM 232 CE LYS A 15 11.611 3.318 -15.499 1.00 2.33 C ATOM 233 NZ LYS A 15 11.565 2.663 -16.835 1.00 55.02 N ATOM 0 H LYS A 15 9.929 4.603 -13.858 1.00 3.24 H new ATOM 0 HA LYS A 15 10.538 4.961 -11.000 1.00 31.44 H new ATOM 0 HB2 LYS A 15 11.311 2.741 -11.040 1.00 50.05 H new ATOM 0 HB3 LYS A 15 9.896 2.703 -12.072 1.00 50.05 H new ATOM 0 HG2 LYS A 15 12.643 3.127 -13.259 1.00 74.12 H new ATOM 0 HG3 LYS A 15 12.088 1.515 -12.852 1.00 74.12 H new ATOM 0 HD2 LYS A 15 10.910 1.425 -14.768 1.00 25.34 H new ATOM 0 HD3 LYS A 15 9.946 2.793 -14.250 1.00 25.34 H new ATOM 0 HE2 LYS A 15 11.100 4.279 -15.548 1.00 2.33 H new ATOM 0 HE3 LYS A 15 12.647 3.521 -15.230 1.00 2.33 H new ATOM 0 HZ1 LYS A 15 11.587 3.390 -17.579 1.00 55.02 H new ATOM 0 HZ2 LYS A 15 12.386 2.033 -16.941 1.00 55.02 H new ATOM 0 HZ3 LYS A 15 10.690 2.108 -16.919 1.00 55.02 H new ATOM 247 N LYS A 16 12.498 5.573 -13.500 1.00 12.04 N ATOM 248 CA LYS A 16 13.786 6.133 -13.890 1.00 24.04 C ATOM 249 C LYS A 16 13.866 7.614 -13.534 1.00 0.11 C ATOM 250 O LYS A 16 14.943 8.135 -13.242 1.00 73.11 O ATOM 251 CB LYS A 16 14.014 5.945 -15.391 1.00 52.33 C ATOM 252 CG LYS A 16 15.347 5.300 -15.729 1.00 34.34 C ATOM 253 CD LYS A 16 15.372 3.833 -15.333 1.00 74.22 C ATOM 254 CE LYS A 16 16.734 3.424 -14.796 1.00 23.45 C ATOM 255 NZ LYS A 16 17.456 2.526 -15.739 1.00 43.25 N ATOM 0 H LYS A 16 11.819 5.510 -14.258 1.00 12.04 H new ATOM 0 HA LYS A 16 14.565 5.603 -13.342 1.00 24.04 H new ATOM 0 HB2 LYS A 16 13.210 5.332 -15.798 1.00 52.33 H new ATOM 0 HB3 LYS A 16 13.955 6.916 -15.883 1.00 52.33 H new ATOM 0 HG2 LYS A 16 15.536 5.393 -16.798 1.00 34.34 H new ATOM 0 HG3 LYS A 16 16.149 5.830 -15.216 1.00 34.34 H new ATOM 0 HD2 LYS A 16 14.610 3.646 -14.576 1.00 74.22 H new ATOM 0 HD3 LYS A 16 15.120 3.218 -16.197 1.00 74.22 H new ATOM 0 HE2 LYS A 16 17.334 4.315 -14.612 1.00 23.45 H new ATOM 0 HE3 LYS A 16 16.610 2.920 -13.838 1.00 23.45 H new ATOM 0 HZ1 LYS A 16 18.380 2.270 -15.336 1.00 43.25 H new ATOM 0 HZ2 LYS A 16 16.896 1.664 -15.895 1.00 43.25 H new ATOM 0 HZ3 LYS A 16 17.597 3.016 -16.645 1.00 43.25 H new ATOM 269 N ARG A 17 12.720 8.286 -13.559 1.00 11.52 N ATOM 270 CA ARG A 17 12.661 9.708 -13.239 1.00 33.44 C ATOM 271 C ARG A 17 12.811 9.933 -11.737 1.00 14.21 C ATOM 272 O ARG A 17 13.358 10.947 -11.303 1.00 45.24 O ATOM 273 CB ARG A 17 11.341 10.307 -13.726 1.00 14.40 C ATOM 274 CG ARG A 17 10.143 9.918 -12.874 1.00 64.35 C ATOM 275 CD ARG A 17 8.844 10.031 -13.656 1.00 14.34 C ATOM 276 NE ARG A 17 8.410 11.419 -13.797 1.00 73.44 N ATOM 277 CZ ARG A 17 7.876 12.127 -12.808 1.00 64.41 C ATOM 278 NH1 ARG A 17 7.712 11.581 -11.611 1.00 65.51 N ATOM 279 NH2 ARG A 17 7.506 13.384 -13.015 1.00 62.10 N ATOM 0 H ARG A 17 11.820 7.869 -13.797 1.00 11.52 H new ATOM 0 HA ARG A 17 13.487 10.205 -13.748 1.00 33.44 H new ATOM 0 HB2 ARG A 17 11.428 11.393 -13.740 1.00 14.40 H new ATOM 0 HB3 ARG A 17 11.164 9.988 -14.753 1.00 14.40 H new ATOM 0 HG2 ARG A 17 10.266 8.896 -12.516 1.00 64.35 H new ATOM 0 HG3 ARG A 17 10.097 10.560 -11.994 1.00 64.35 H new ATOM 0 HD2 ARG A 17 8.976 9.590 -14.644 1.00 14.34 H new ATOM 0 HD3 ARG A 17 8.066 9.457 -13.152 1.00 14.34 H new ATOM 0 HE ARG A 17 8.523 11.869 -14.705 1.00 73.44 H new ATOM 0 HH11 ARG A 17 7.996 10.615 -11.448 1.00 65.51 H new ATOM 0 HH12 ARG A 17 7.302 12.127 -10.853 1.00 65.51 H new ATOM 0 HH21 ARG A 17 7.631 13.808 -13.934 1.00 62.10 H new ATOM 0 HH22 ARG A 17 7.096 13.927 -12.255 1.00 62.10 H new ATOM 293 N ILE A 18 12.320 8.982 -10.949 1.00 51.42 N ATOM 294 CA ILE A 18 12.400 9.077 -9.497 1.00 11.51 C ATOM 295 C ILE A 18 13.758 8.606 -8.989 1.00 43.11 C ATOM 296 O ILE A 18 14.220 9.034 -7.931 1.00 73.01 O ATOM 297 CB ILE A 18 11.294 8.249 -8.817 1.00 23.43 C ATOM 298 CG1 ILE A 18 11.543 6.754 -9.029 1.00 64.01 C ATOM 299 CG2 ILE A 18 9.928 8.645 -9.355 1.00 52.22 C ATOM 300 CD1 ILE A 18 10.492 5.870 -8.395 1.00 43.11 C ATOM 0 H ILE A 18 11.863 8.137 -11.292 1.00 51.42 H new ATOM 0 HA ILE A 18 12.264 10.128 -9.242 1.00 11.51 H new ATOM 0 HB ILE A 18 11.314 8.454 -7.747 1.00 23.43 H new ATOM 0 HG12 ILE A 18 11.582 6.549 -10.099 1.00 64.01 H new ATOM 0 HG13 ILE A 18 12.519 6.495 -8.619 1.00 64.01 H new ATOM 0 HG21 ILE A 18 9.157 8.051 -8.864 1.00 52.22 H new ATOM 0 HG22 ILE A 18 9.752 9.702 -9.157 1.00 52.22 H new ATOM 0 HG23 ILE A 18 9.894 8.466 -10.430 1.00 52.22 H new ATOM 0 HD11 ILE A 18 10.733 4.824 -8.586 1.00 43.11 H new ATOM 0 HD12 ILE A 18 10.468 6.047 -7.320 1.00 43.11 H new ATOM 0 HD13 ILE A 18 9.516 6.101 -8.822 1.00 43.11 H new ATOM 312 N SER A 19 14.395 7.723 -9.752 1.00 1.04 N ATOM 313 CA SER A 19 15.701 7.191 -9.378 1.00 54.53 C ATOM 314 C SER A 19 16.752 8.297 -9.360 1.00 21.22 C ATOM 315 O SER A 19 17.845 8.119 -8.822 1.00 53.14 O ATOM 316 CB SER A 19 16.122 6.087 -10.350 1.00 1.32 C ATOM 317 OG SER A 19 16.443 6.622 -11.622 1.00 53.51 O ATOM 0 H SER A 19 14.028 7.361 -10.632 1.00 1.04 H new ATOM 0 HA SER A 19 15.623 6.772 -8.375 1.00 54.53 H new ATOM 0 HB2 SER A 19 16.984 5.554 -9.948 1.00 1.32 H new ATOM 0 HB3 SER A 19 15.316 5.360 -10.451 1.00 1.32 H new ATOM 0 HG SER A 19 15.750 7.260 -11.893 1.00 53.51 H new ATOM 323 N GLU A 20 16.413 9.438 -9.951 1.00 74.02 N ATOM 324 CA GLU A 20 17.327 10.572 -10.004 1.00 5.25 C ATOM 325 C GLU A 20 17.217 11.419 -8.739 1.00 25.23 C ATOM 326 O GLU A 20 18.224 11.785 -8.134 1.00 24.41 O ATOM 327 CB GLU A 20 17.037 11.434 -11.234 1.00 71.11 C ATOM 328 CG GLU A 20 18.286 11.871 -11.980 1.00 25.01 C ATOM 329 CD GLU A 20 18.042 13.070 -12.875 1.00 40.13 C ATOM 330 OE1 GLU A 20 17.103 13.015 -13.696 1.00 74.35 O ATOM 331 OE2 GLU A 20 18.790 14.063 -12.755 1.00 55.04 O ATOM 0 H GLU A 20 15.512 9.601 -10.400 1.00 74.02 H new ATOM 0 HA GLU A 20 18.343 10.183 -10.074 1.00 5.25 H new ATOM 0 HB2 GLU A 20 16.394 10.876 -11.915 1.00 71.11 H new ATOM 0 HB3 GLU A 20 16.481 12.319 -10.924 1.00 71.11 H new ATOM 0 HG2 GLU A 20 19.068 12.113 -11.261 1.00 25.01 H new ATOM 0 HG3 GLU A 20 18.653 11.041 -12.583 1.00 25.01 H new ATOM 338 N GLY A 21 15.985 11.727 -8.345 1.00 44.11 N ATOM 339 CA GLY A 21 15.765 12.529 -7.156 1.00 24.35 C ATOM 340 C GLY A 21 15.887 11.719 -5.880 1.00 72.30 C ATOM 341 O GLY A 21 16.368 12.219 -4.863 1.00 64.20 O ATOM 0 H GLY A 21 15.135 11.435 -8.828 1.00 44.11 H new ATOM 0 HA2 GLY A 21 16.486 13.346 -7.134 1.00 24.35 H new ATOM 0 HA3 GLY A 21 14.774 12.979 -7.204 1.00 24.35 H new ATOM 345 N ILE A 22 15.448 10.466 -5.933 1.00 31.33 N ATOM 346 CA ILE A 22 15.509 9.586 -4.772 1.00 64.23 C ATOM 347 C ILE A 22 16.939 9.126 -4.507 1.00 33.44 C ATOM 348 O ILE A 22 17.277 8.730 -3.392 1.00 31.25 O ATOM 349 CB ILE A 22 14.609 8.349 -4.955 1.00 5.40 C ATOM 350 CG1 ILE A 22 13.154 8.776 -5.158 1.00 43.33 C ATOM 351 CG2 ILE A 22 14.733 7.423 -3.755 1.00 35.24 C ATOM 352 CD1 ILE A 22 12.226 7.625 -5.476 1.00 53.34 C ATOM 0 H ILE A 22 15.046 10.037 -6.767 1.00 31.33 H new ATOM 0 HA ILE A 22 15.151 10.162 -3.919 1.00 64.23 H new ATOM 0 HB ILE A 22 14.936 7.807 -5.843 1.00 5.40 H new ATOM 0 HG12 ILE A 22 12.802 9.278 -4.257 1.00 43.33 H new ATOM 0 HG13 ILE A 22 13.107 9.504 -5.967 1.00 43.33 H new ATOM 0 HG21 ILE A 22 14.091 6.554 -3.899 1.00 35.24 H new ATOM 0 HG22 ILE A 22 15.768 7.097 -3.652 1.00 35.24 H new ATOM 0 HG23 ILE A 22 14.428 7.954 -2.853 1.00 35.24 H new ATOM 0 HD11 ILE A 22 11.211 8.001 -5.607 1.00 53.34 H new ATOM 0 HD12 ILE A 22 12.553 7.137 -6.394 1.00 53.34 H new ATOM 0 HD13 ILE A 22 12.243 6.906 -4.657 1.00 53.34 H new ATOM 364 N ALA A 23 17.774 9.182 -5.539 1.00 2.04 N ATOM 365 CA ALA A 23 19.168 8.775 -5.416 1.00 24.21 C ATOM 366 C ALA A 23 19.966 9.787 -4.601 1.00 44.22 C ATOM 367 O ALA A 23 20.855 9.417 -3.833 1.00 12.40 O ATOM 368 CB ALA A 23 19.789 8.596 -6.793 1.00 41.04 C ATOM 0 H ALA A 23 17.509 9.505 -6.470 1.00 2.04 H new ATOM 0 HA ALA A 23 19.197 7.821 -4.890 1.00 24.21 H new ATOM 0 HB1 ALA A 23 20.830 8.292 -6.686 1.00 41.04 H new ATOM 0 HB2 ALA A 23 19.242 7.830 -7.342 1.00 41.04 H new ATOM 0 HB3 ALA A 23 19.740 9.538 -7.339 1.00 41.04 H new ATOM 374 N ILE A 24 19.644 11.065 -4.775 1.00 25.43 N ATOM 375 CA ILE A 24 20.332 12.130 -4.055 1.00 33.52 C ATOM 376 C ILE A 24 19.652 12.419 -2.721 1.00 31.01 C ATOM 377 O ILE A 24 20.295 12.855 -1.767 1.00 11.33 O ATOM 378 CB ILE A 24 20.384 13.427 -4.884 1.00 30.44 C ATOM 379 CG1 ILE A 24 18.968 13.917 -5.194 1.00 61.40 C ATOM 380 CG2 ILE A 24 21.167 13.203 -6.169 1.00 35.41 C ATOM 381 CD1 ILE A 24 18.934 15.226 -5.951 1.00 63.44 C ATOM 0 H ILE A 24 18.912 11.388 -5.408 1.00 25.43 H new ATOM 0 HA ILE A 24 21.349 11.783 -3.874 1.00 33.52 H new ATOM 0 HB ILE A 24 20.893 14.194 -4.301 1.00 30.44 H new ATOM 0 HG12 ILE A 24 18.448 13.156 -5.776 1.00 61.40 H new ATOM 0 HG13 ILE A 24 18.419 14.033 -4.259 1.00 61.40 H new ATOM 0 HG21 ILE A 24 21.195 14.129 -6.744 1.00 35.41 H new ATOM 0 HG22 ILE A 24 22.184 12.896 -5.926 1.00 35.41 H new ATOM 0 HG23 ILE A 24 20.684 12.424 -6.759 1.00 35.41 H new ATOM 0 HD11 ILE A 24 17.899 15.512 -6.136 1.00 63.44 H new ATOM 0 HD12 ILE A 24 19.425 16.000 -5.361 1.00 63.44 H new ATOM 0 HD13 ILE A 24 19.454 15.110 -6.902 1.00 63.44 H new ATOM 393 N ALA A 25 18.348 12.171 -2.662 1.00 15.13 N ATOM 394 CA ALA A 25 17.581 12.401 -1.444 1.00 13.34 C ATOM 395 C ALA A 25 18.052 11.488 -0.317 1.00 64.02 C ATOM 396 O ALA A 25 18.043 11.874 0.852 1.00 33.52 O ATOM 397 CB ALA A 25 16.097 12.194 -1.707 1.00 54.22 C ATOM 0 H ALA A 25 17.800 11.811 -3.444 1.00 15.13 H new ATOM 0 HA ALA A 25 17.743 13.433 -1.133 1.00 13.34 H new ATOM 0 HB1 ALA A 25 15.537 12.369 -0.789 1.00 54.22 H new ATOM 0 HB2 ALA A 25 15.763 12.892 -2.475 1.00 54.22 H new ATOM 0 HB3 ALA A 25 15.927 11.172 -2.047 1.00 54.22 H new ATOM 403 N ILE A 26 18.464 10.277 -0.677 1.00 34.22 N ATOM 404 CA ILE A 26 18.939 9.309 0.304 1.00 1.44 C ATOM 405 C ILE A 26 20.455 9.381 0.457 1.00 73.42 C ATOM 406 O ILE A 26 20.999 9.032 1.504 1.00 45.22 O ATOM 407 CB ILE A 26 18.540 7.873 -0.082 1.00 63.02 C ATOM 408 CG1 ILE A 26 17.030 7.784 -0.311 1.00 20.33 C ATOM 409 CG2 ILE A 26 18.977 6.893 0.997 1.00 40.42 C ATOM 410 CD1 ILE A 26 16.212 8.310 0.847 1.00 15.33 C ATOM 0 H ILE A 26 18.478 9.943 -1.641 1.00 34.22 H new ATOM 0 HA ILE A 26 18.468 9.564 1.253 1.00 1.44 H new ATOM 0 HB ILE A 26 19.045 7.609 -1.011 1.00 63.02 H new ATOM 0 HG12 ILE A 26 16.773 8.344 -1.211 1.00 20.33 H new ATOM 0 HG13 ILE A 26 16.759 6.744 -0.494 1.00 20.33 H new ATOM 0 HG21 ILE A 26 18.688 5.882 0.709 1.00 40.42 H new ATOM 0 HG22 ILE A 26 20.060 6.941 1.115 1.00 40.42 H new ATOM 0 HG23 ILE A 26 18.497 7.153 1.941 1.00 40.42 H new ATOM 0 HD11 ILE A 26 15.151 8.216 0.615 1.00 15.33 H new ATOM 0 HD12 ILE A 26 16.440 7.735 1.744 1.00 15.33 H new ATOM 0 HD13 ILE A 26 16.455 9.359 1.017 1.00 15.33 H new ATOM 422 N GLN A 27 21.129 9.836 -0.594 1.00 51.02 N ATOM 423 CA GLN A 27 22.582 9.954 -0.576 1.00 41.13 C ATOM 424 C GLN A 27 23.044 10.820 0.591 1.00 15.13 C ATOM 425 O GLN A 27 24.170 10.687 1.069 1.00 55.43 O ATOM 426 CB GLN A 27 23.083 10.546 -1.895 1.00 21.12 C ATOM 427 CG GLN A 27 24.592 10.721 -1.948 1.00 42.45 C ATOM 428 CD GLN A 27 25.106 10.924 -3.360 1.00 64.42 C ATOM 429 OE1 GLN A 27 26.012 10.220 -3.810 1.00 55.52 O ATOM 430 NE2 GLN A 27 24.530 11.888 -4.068 1.00 3.32 N ATOM 0 H GLN A 27 20.692 10.129 -1.468 1.00 51.02 H new ATOM 0 HA GLN A 27 23.001 8.955 -0.451 1.00 41.13 H new ATOM 0 HB2 GLN A 27 22.771 9.900 -2.716 1.00 21.12 H new ATOM 0 HB3 GLN A 27 22.607 11.514 -2.053 1.00 21.12 H new ATOM 0 HG2 GLN A 27 24.877 11.576 -1.335 1.00 42.45 H new ATOM 0 HG3 GLN A 27 25.071 9.844 -1.513 1.00 42.45 H new ATOM 0 HE21 GLN A 27 23.783 12.447 -3.656 1.00 3.32 H new ATOM 0 HE22 GLN A 27 24.834 12.070 -5.024 1.00 3.32 H new ATOM 439 N GLY A 28 22.165 11.708 1.047 1.00 51.34 N ATOM 440 CA GLY A 28 22.501 12.584 2.154 1.00 21.42 C ATOM 441 C GLY A 28 21.577 12.397 3.342 1.00 45.14 C ATOM 442 O GLY A 28 21.497 13.259 4.216 1.00 63.30 O ATOM 0 H GLY A 28 21.226 11.836 0.669 1.00 51.34 H new ATOM 0 HA2 GLY A 28 23.529 12.395 2.464 1.00 21.42 H new ATOM 0 HA3 GLY A 28 22.454 13.621 1.820 1.00 21.42 H new ATOM 446 N GLY A 29 20.876 11.268 3.372 1.00 30.13 N ATOM 447 CA GLY A 29 19.961 10.992 4.465 1.00 41.44 C ATOM 448 C GLY A 29 20.488 9.929 5.408 1.00 53.02 C ATOM 449 O GLY A 29 21.667 9.576 5.384 1.00 41.44 O ATOM 0 H GLY A 29 20.925 10.540 2.660 1.00 30.13 H new ATOM 0 HA2 GLY A 29 19.779 11.910 5.023 1.00 41.44 H new ATOM 0 HA3 GLY A 29 19.002 10.670 4.059 1.00 41.44 H new ATOM 453 N PRO A 30 19.601 9.400 6.264 1.00 10.52 N ATOM 454 CA PRO A 30 19.961 8.364 7.237 1.00 54.32 C ATOM 455 C PRO A 30 20.264 7.026 6.572 1.00 22.13 C ATOM 456 O PRO A 30 20.825 6.125 7.197 1.00 43.43 O ATOM 457 CB PRO A 30 18.712 8.254 8.116 1.00 41.15 C ATOM 458 CG PRO A 30 17.595 8.718 7.246 1.00 33.40 C ATOM 459 CD PRO A 30 18.179 9.773 6.349 1.00 51.34 C ATOM 0 HA PRO A 30 20.866 8.619 7.789 1.00 54.32 H new ATOM 0 HB2 PRO A 30 18.553 7.229 8.452 1.00 41.15 H new ATOM 0 HB3 PRO A 30 18.801 8.872 9.010 1.00 41.15 H new ATOM 0 HG2 PRO A 30 17.186 7.893 6.663 1.00 33.40 H new ATOM 0 HG3 PRO A 30 16.778 9.122 7.843 1.00 33.40 H new ATOM 0 HD2 PRO A 30 17.704 9.774 5.368 1.00 51.34 H new ATOM 0 HD3 PRO A 30 18.050 10.772 6.766 1.00 51.34 H new ATOM 467 N ARG A 31 19.890 6.902 5.303 1.00 45.41 N ATOM 468 CA ARG A 31 20.123 5.673 4.554 1.00 14.03 C ATOM 469 C ARG A 31 21.068 5.920 3.383 1.00 43.33 C ATOM 470 O ARG A 31 22.008 5.157 3.159 1.00 3.24 O ATOM 471 CB ARG A 31 18.798 5.104 4.043 1.00 53.41 C ATOM 472 CG ARG A 31 18.565 3.654 4.435 1.00 45.30 C ATOM 473 CD ARG A 31 17.083 3.343 4.565 1.00 73.00 C ATOM 474 NE ARG A 31 16.833 1.909 4.682 1.00 32.20 N ATOM 475 CZ ARG A 31 15.635 1.356 4.524 1.00 42.22 C ATOM 476 NH1 ARG A 31 14.584 2.114 4.243 1.00 72.40 N ATOM 477 NH2 ARG A 31 15.488 0.043 4.646 1.00 53.21 N ATOM 0 H ARG A 31 19.424 7.638 4.772 1.00 45.41 H new ATOM 0 HA ARG A 31 20.587 4.950 5.226 1.00 14.03 H new ATOM 0 HB2 ARG A 31 17.979 5.712 4.428 1.00 53.41 H new ATOM 0 HB3 ARG A 31 18.772 5.186 2.956 1.00 53.41 H new ATOM 0 HG2 ARG A 31 19.011 2.998 3.688 1.00 45.30 H new ATOM 0 HG3 ARG A 31 19.066 3.447 5.381 1.00 45.30 H new ATOM 0 HD2 ARG A 31 16.681 3.854 5.440 1.00 73.00 H new ATOM 0 HD3 ARG A 31 16.553 3.734 3.696 1.00 73.00 H new ATOM 0 HE ARG A 31 17.621 1.298 4.897 1.00 32.20 H new ATOM 0 HH11 ARG A 31 14.694 3.124 4.148 1.00 72.40 H new ATOM 0 HH12 ARG A 31 13.665 1.688 4.122 1.00 72.40 H new ATOM 0 HH21 ARG A 31 16.295 -0.543 4.861 1.00 53.21 H new ATOM 0 HH22 ARG A 31 14.568 -0.381 4.525 1.00 53.21 H new TER 491 ARG A 31