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 Single : A 1 SER N :NH3+ -132:sc= 0.206 (180deg=-0.0546) USER MOD Single : A 1 SER OG : rot 180:sc= 0.135 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -161:sc= -0.331 (180deg=-0.975) 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= -0.216 K(o=-0.22,f=-1.2!) 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 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0825 K(o=-0.083,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -10.123 -6.301 -19.856 1.00 53.50 N ATOM 2 CA SER A 1 -9.094 -5.798 -18.954 1.00 1.31 C ATOM 3 C SER A 1 -8.258 -4.717 -19.633 1.00 24.05 C ATOM 4 O SER A 1 -7.951 -3.686 -19.033 1.00 75.23 O ATOM 5 CB SER A 1 -8.190 -6.941 -18.489 1.00 71.33 C ATOM 6 OG SER A 1 -8.802 -8.199 -18.715 1.00 73.25 O ATOM 0 H1 SER A 1 -11.038 -6.323 -19.362 1.00 53.50 H new ATOM 0 H2 SER A 1 -10.193 -5.678 -20.685 1.00 53.50 H new ATOM 0 H3 SER A 1 -9.874 -7.262 -20.165 1.00 53.50 H new ATOM 0 HA SER A 1 -9.588 -5.360 -18.087 1.00 1.31 H new ATOM 0 HB2 SER A 1 -7.239 -6.895 -19.019 1.00 71.33 H new ATOM 0 HB3 SER A 1 -7.969 -6.826 -17.428 1.00 71.33 H new ATOM 0 HG SER A 1 -8.204 -8.913 -18.411 1.00 73.25 H new ATOM 12 N TRP A 2 -7.892 -4.961 -20.886 1.00 23.25 N ATOM 13 CA TRP A 2 -7.090 -4.009 -21.647 1.00 34.51 C ATOM 14 C TRP A 2 -5.723 -3.810 -21.002 1.00 34.03 C ATOM 15 O TRP A 2 -5.515 -4.168 -19.842 1.00 12.14 O ATOM 16 CB TRP A 2 -7.819 -2.669 -21.753 1.00 45.42 C ATOM 17 CG TRP A 2 -7.417 -1.868 -22.955 1.00 71.32 C ATOM 18 CD1 TRP A 2 -7.151 -2.346 -24.206 1.00 62.44 C ATOM 19 CD2 TRP A 2 -7.235 -0.450 -23.018 1.00 42.33 C ATOM 20 NE1 TRP A 2 -6.814 -1.310 -25.044 1.00 21.23 N ATOM 21 CE2 TRP A 2 -6.859 -0.136 -24.339 1.00 62.42 C ATOM 22 CE3 TRP A 2 -7.355 0.587 -22.088 1.00 65.45 C ATOM 23 CZ2 TRP A 2 -6.601 1.169 -24.750 1.00 33.12 C ATOM 24 CZ3 TRP A 2 -7.098 1.881 -22.497 1.00 53.45 C ATOM 25 CH2 TRP A 2 -6.726 2.164 -23.819 1.00 30.35 C ATOM 0 H TRP A 2 -8.137 -5.809 -21.397 1.00 23.25 H new ATOM 0 HA TRP A 2 -6.942 -4.414 -22.648 1.00 34.51 H new ATOM 0 HB2 TRP A 2 -8.893 -2.850 -21.788 1.00 45.42 H new ATOM 0 HB3 TRP A 2 -7.623 -2.085 -20.854 1.00 45.42 H new ATOM 0 HD1 TRP A 2 -7.198 -3.386 -24.495 1.00 62.44 H new ATOM 0 HE1 TRP A 2 -6.570 -1.400 -26.030 1.00 21.23 H new ATOM 0 HE3 TRP A 2 -7.643 0.380 -21.068 1.00 65.45 H new ATOM 0 HZ2 TRP A 2 -6.312 1.388 -25.767 1.00 33.12 H new ATOM 0 HZ3 TRP A 2 -7.185 2.689 -21.786 1.00 53.45 H new ATOM 0 HH2 TRP A 2 -6.534 3.187 -24.108 1.00 30.35 H new ATOM 36 N LEU A 3 -4.795 -3.237 -21.759 1.00 44.10 N ATOM 37 CA LEU A 3 -3.446 -2.989 -21.260 1.00 73.41 C ATOM 38 C LEU A 3 -2.837 -4.263 -20.682 1.00 52.21 C ATOM 39 O LEU A 3 -3.392 -5.352 -20.832 1.00 2.51 O ATOM 40 CB LEU A 3 -3.469 -1.892 -20.195 1.00 20.14 C ATOM 41 CG LEU A 3 -4.242 -0.623 -20.555 1.00 11.15 C ATOM 42 CD1 LEU A 3 -5.196 -0.242 -19.432 1.00 65.55 C ATOM 43 CD2 LEU A 3 -3.282 0.520 -20.852 1.00 33.11 C ATOM 0 H LEU A 3 -4.951 -2.935 -22.721 1.00 44.10 H new ATOM 0 HA LEU A 3 -2.830 -2.661 -22.097 1.00 73.41 H new ATOM 0 HB2 LEU A 3 -3.897 -2.308 -19.283 1.00 20.14 H new ATOM 0 HB3 LEU A 3 -2.440 -1.614 -19.966 1.00 20.14 H new ATOM 0 HG LEU A 3 -4.829 -0.820 -21.452 1.00 11.15 H new ATOM 0 HD11 LEU A 3 -5.737 0.663 -19.706 1.00 65.55 H new ATOM 0 HD12 LEU A 3 -5.905 -1.053 -19.266 1.00 65.55 H new ATOM 0 HD13 LEU A 3 -4.629 -0.063 -18.518 1.00 65.55 H new ATOM 0 HD21 LEU A 3 -3.850 1.415 -21.106 1.00 33.11 H new ATOM 0 HD22 LEU A 3 -2.668 0.717 -19.973 1.00 33.11 H new ATOM 0 HD23 LEU A 3 -2.640 0.247 -21.690 1.00 33.11 H new ATOM 55 N SER A 4 -1.694 -4.118 -20.019 1.00 72.04 N ATOM 56 CA SER A 4 -1.009 -5.257 -19.420 1.00 3.12 C ATOM 57 C SER A 4 -1.038 -5.168 -17.897 1.00 24.10 C ATOM 58 O SER A 4 -1.805 -5.868 -17.237 1.00 35.24 O ATOM 59 CB SER A 4 0.439 -5.324 -19.911 1.00 32.14 C ATOM 60 OG SER A 4 0.493 -5.546 -21.309 1.00 62.31 O ATOM 0 H SER A 4 -1.223 -3.223 -19.883 1.00 72.04 H new ATOM 0 HA SER A 4 -1.530 -6.165 -19.724 1.00 3.12 H new ATOM 0 HB2 SER A 4 0.952 -4.394 -19.667 1.00 32.14 H new ATOM 0 HB3 SER A 4 0.966 -6.125 -19.392 1.00 32.14 H new ATOM 0 HG SER A 4 1.429 -5.583 -21.598 1.00 62.31 H new ATOM 66 N LYS A 5 -0.195 -4.302 -17.345 1.00 41.41 N ATOM 67 CA LYS A 5 -0.123 -4.118 -15.900 1.00 64.05 C ATOM 68 C LYS A 5 0.115 -2.653 -15.549 1.00 51.35 C ATOM 69 O LYS A 5 0.123 -1.787 -16.425 1.00 44.21 O ATOM 70 CB LYS A 5 0.995 -4.982 -15.311 1.00 74.22 C ATOM 71 CG LYS A 5 2.350 -4.747 -15.955 1.00 52.52 C ATOM 72 CD LYS A 5 3.057 -3.548 -15.345 1.00 34.04 C ATOM 73 CE LYS A 5 4.540 -3.544 -15.683 1.00 14.35 C ATOM 74 NZ LYS A 5 5.289 -4.566 -14.901 1.00 45.03 N ATOM 0 H LYS A 5 0.449 -3.716 -17.877 1.00 41.41 H new ATOM 0 HA LYS A 5 -1.077 -4.426 -15.472 1.00 64.05 H new ATOM 0 HB2 LYS A 5 1.071 -4.783 -14.242 1.00 74.22 H new ATOM 0 HB3 LYS A 5 0.727 -6.033 -15.422 1.00 74.22 H new ATOM 0 HG2 LYS A 5 2.970 -5.636 -15.835 1.00 52.52 H new ATOM 0 HG3 LYS A 5 2.222 -4.589 -17.026 1.00 52.52 H new ATOM 0 HD2 LYS A 5 2.597 -2.629 -15.709 1.00 34.04 H new ATOM 0 HD3 LYS A 5 2.929 -3.561 -14.263 1.00 34.04 H new ATOM 0 HE2 LYS A 5 4.670 -3.734 -16.748 1.00 14.35 H new ATOM 0 HE3 LYS A 5 4.956 -2.557 -15.482 1.00 14.35 H new ATOM 0 HZ1 LYS A 5 6.302 -4.332 -14.905 1.00 45.03 H new ATOM 0 HZ2 LYS A 5 4.940 -4.578 -13.921 1.00 45.03 H new ATOM 0 HZ3 LYS A 5 5.148 -5.503 -15.330 1.00 45.03 H new ATOM 88 N THR A 6 0.309 -2.381 -14.263 1.00 2.04 N ATOM 89 CA THR A 6 0.547 -1.021 -13.796 1.00 43.01 C ATOM 90 C THR A 6 1.439 -1.012 -12.560 1.00 44.11 C ATOM 91 O THR A 6 2.465 -0.333 -12.528 1.00 41.23 O ATOM 92 CB THR A 6 -0.774 -0.301 -13.467 1.00 41.40 C ATOM 93 OG1 THR A 6 -1.886 -1.134 -13.813 1.00 43.24 O ATOM 94 CG2 THR A 6 -0.871 1.020 -14.215 1.00 40.34 C ATOM 0 H THR A 6 0.306 -3.085 -13.525 1.00 2.04 H new ATOM 0 HA THR A 6 1.049 -0.492 -14.606 1.00 43.01 H new ATOM 0 HB THR A 6 -0.794 -0.097 -12.397 1.00 41.40 H new ATOM 0 HG1 THR A 6 -2.722 -0.669 -13.599 1.00 43.24 H new ATOM 0 HG21 THR A 6 -1.812 1.510 -13.967 1.00 40.34 H new ATOM 0 HG22 THR A 6 -0.040 1.663 -13.927 1.00 40.34 H new ATOM 0 HG23 THR A 6 -0.831 0.834 -15.288 1.00 40.34 H new ATOM 102 N ALA A 7 1.042 -1.771 -11.544 1.00 2.32 N ATOM 103 CA ALA A 7 1.808 -1.852 -10.306 1.00 51.22 C ATOM 104 C ALA A 7 2.237 -3.287 -10.019 1.00 41.32 C ATOM 105 O ALA A 7 2.512 -3.647 -8.874 1.00 53.42 O ATOM 106 CB ALA A 7 0.994 -1.300 -9.145 1.00 41.00 C ATOM 0 H ALA A 7 0.195 -2.339 -11.554 1.00 2.32 H new ATOM 0 HA ALA A 7 2.708 -1.248 -10.424 1.00 51.22 H new ATOM 0 HB1 ALA A 7 1.578 -1.367 -8.227 1.00 41.00 H new ATOM 0 HB2 ALA A 7 0.742 -0.258 -9.340 1.00 41.00 H new ATOM 0 HB3 ALA A 7 0.078 -1.880 -9.035 1.00 41.00 H new ATOM 112 N LYS A 8 2.292 -4.103 -11.066 1.00 23.32 N ATOM 113 CA LYS A 8 2.689 -5.500 -10.927 1.00 55.33 C ATOM 114 C LYS A 8 4.040 -5.615 -10.229 1.00 71.14 C ATOM 115 O LYS A 8 4.348 -6.636 -9.615 1.00 32.44 O ATOM 116 CB LYS A 8 2.753 -6.172 -12.301 1.00 11.43 C ATOM 117 CG LYS A 8 2.919 -7.680 -12.233 1.00 3.22 C ATOM 118 CD LYS A 8 1.583 -8.394 -12.343 1.00 54.15 C ATOM 119 CE LYS A 8 1.761 -9.855 -12.727 1.00 42.24 C ATOM 120 NZ LYS A 8 1.459 -10.091 -14.166 1.00 61.03 N ATOM 0 H LYS A 8 2.067 -3.822 -12.020 1.00 23.32 H new ATOM 0 HA LYS A 8 1.941 -6.006 -10.316 1.00 55.33 H new ATOM 0 HB2 LYS A 8 1.842 -5.940 -12.853 1.00 11.43 H new ATOM 0 HB3 LYS A 8 3.584 -5.748 -12.865 1.00 11.43 H new ATOM 0 HG2 LYS A 8 3.577 -8.011 -13.037 1.00 3.22 H new ATOM 0 HG3 LYS A 8 3.401 -7.952 -11.294 1.00 3.22 H new ATOM 0 HD2 LYS A 8 1.055 -8.329 -11.392 1.00 54.15 H new ATOM 0 HD3 LYS A 8 0.962 -7.894 -13.087 1.00 54.15 H new ATOM 0 HE2 LYS A 8 2.785 -10.164 -12.515 1.00 42.24 H new ATOM 0 HE3 LYS A 8 1.108 -10.474 -12.112 1.00 42.24 H new ATOM 0 HZ1 LYS A 8 1.592 -11.098 -14.388 1.00 61.03 H new ATOM 0 HZ2 LYS A 8 0.474 -9.820 -14.363 1.00 61.03 H new ATOM 0 HZ3 LYS A 8 2.099 -9.520 -14.753 1.00 61.03 H new ATOM 134 N LYS A 9 4.843 -4.561 -10.327 1.00 61.22 N ATOM 135 CA LYS A 9 6.161 -4.542 -9.703 1.00 72.23 C ATOM 136 C LYS A 9 6.864 -3.213 -9.957 1.00 11.41 C ATOM 137 O LYS A 9 8.065 -3.175 -10.227 1.00 61.41 O ATOM 138 CB LYS A 9 7.017 -5.694 -10.236 1.00 54.41 C ATOM 139 CG LYS A 9 7.031 -5.790 -11.752 1.00 34.21 C ATOM 140 CD LYS A 9 6.426 -7.099 -12.233 1.00 5.12 C ATOM 141 CE LYS A 9 7.174 -7.648 -13.438 1.00 24.41 C ATOM 142 NZ LYS A 9 6.786 -9.054 -13.738 1.00 73.31 N ATOM 0 H LYS A 9 4.604 -3.708 -10.833 1.00 61.22 H new ATOM 0 HA LYS A 9 6.028 -4.663 -8.628 1.00 72.23 H new ATOM 0 HB2 LYS A 9 8.039 -5.572 -9.879 1.00 54.41 H new ATOM 0 HB3 LYS A 9 6.646 -6.632 -9.824 1.00 54.41 H new ATOM 0 HG2 LYS A 9 6.475 -4.954 -12.176 1.00 34.21 H new ATOM 0 HG3 LYS A 9 8.056 -5.707 -12.113 1.00 34.21 H new ATOM 0 HD2 LYS A 9 6.449 -7.830 -11.425 1.00 5.12 H new ATOM 0 HD3 LYS A 9 5.379 -6.944 -12.493 1.00 5.12 H new ATOM 0 HE2 LYS A 9 6.972 -7.022 -14.307 1.00 24.41 H new ATOM 0 HE3 LYS A 9 8.247 -7.599 -13.253 1.00 24.41 H new ATOM 0 HZ1 LYS A 9 7.318 -9.392 -14.566 1.00 73.31 H new ATOM 0 HZ2 LYS A 9 7.002 -9.656 -12.918 1.00 73.31 H new ATOM 0 HZ3 LYS A 9 5.767 -9.097 -13.940 1.00 73.31 H new ATOM 156 N LEU A 10 6.109 -2.123 -9.867 1.00 62.11 N ATOM 157 CA LEU A 10 6.661 -0.790 -10.085 1.00 73.24 C ATOM 158 C LEU A 10 5.834 0.267 -9.359 1.00 63.54 C ATOM 159 O LEU A 10 5.796 1.427 -9.768 1.00 65.51 O ATOM 160 CB LEU A 10 6.710 -0.476 -11.582 1.00 22.13 C ATOM 161 CG LEU A 10 5.431 -0.759 -12.370 1.00 31.43 C ATOM 162 CD1 LEU A 10 5.249 0.266 -13.478 1.00 74.10 C ATOM 163 CD2 LEU A 10 5.459 -2.169 -12.944 1.00 11.55 C ATOM 0 H LEU A 10 5.114 -2.136 -9.645 1.00 62.11 H new ATOM 0 HA LEU A 10 7.674 -0.772 -9.683 1.00 73.24 H new ATOM 0 HB2 LEU A 10 6.962 0.577 -11.704 1.00 22.13 H new ATOM 0 HB3 LEU A 10 7.522 -1.051 -12.027 1.00 22.13 H new ATOM 0 HG LEU A 10 4.583 -0.682 -11.689 1.00 31.43 H new ATOM 0 HD11 LEU A 10 4.333 0.048 -14.028 1.00 74.10 H new ATOM 0 HD12 LEU A 10 5.183 1.264 -13.044 1.00 74.10 H new ATOM 0 HD13 LEU A 10 6.100 0.222 -14.158 1.00 74.10 H new ATOM 0 HD21 LEU A 10 4.541 -2.353 -13.502 1.00 11.55 H new ATOM 0 HD22 LEU A 10 6.315 -2.274 -13.610 1.00 11.55 H new ATOM 0 HD23 LEU A 10 5.541 -2.891 -12.132 1.00 11.55 H new ATOM 175 N GLU A 11 5.176 -0.143 -8.280 1.00 30.14 N ATOM 176 CA GLU A 11 4.352 0.770 -7.496 1.00 73.33 C ATOM 177 C GLU A 11 3.718 0.049 -6.310 1.00 25.33 C ATOM 178 O GLU A 11 4.073 -1.088 -6.000 1.00 11.35 O ATOM 179 CB GLU A 11 3.260 1.387 -8.373 1.00 44.04 C ATOM 180 CG GLU A 11 3.035 2.867 -8.113 1.00 71.10 C ATOM 181 CD GLU A 11 1.565 3.223 -8.007 1.00 11.14 C ATOM 182 OE1 GLU A 11 0.791 2.827 -8.903 1.00 44.22 O ATOM 183 OE2 GLU A 11 1.188 3.898 -7.026 1.00 2.15 O ATOM 0 H GLU A 11 5.197 -1.100 -7.929 1.00 30.14 H new ATOM 0 HA GLU A 11 4.996 1.563 -7.116 1.00 73.33 H new ATOM 0 HB2 GLU A 11 3.525 1.247 -9.421 1.00 44.04 H new ATOM 0 HB3 GLU A 11 2.326 0.851 -8.206 1.00 44.04 H new ATOM 0 HG2 GLU A 11 3.541 3.151 -7.191 1.00 71.10 H new ATOM 0 HG3 GLU A 11 3.488 3.447 -8.917 1.00 71.10 H new ATOM 190 N ASN A 12 2.780 0.719 -5.650 1.00 13.32 N ATOM 191 CA ASN A 12 2.097 0.144 -4.496 1.00 63.15 C ATOM 192 C ASN A 12 3.052 0.001 -3.315 1.00 61.31 C ATOM 193 O ASN A 12 3.017 0.795 -2.376 1.00 11.25 O ATOM 194 CB ASN A 12 1.505 -1.220 -4.856 1.00 62.32 C ATOM 195 CG ASN A 12 -0.011 -1.210 -4.860 1.00 12.34 C ATOM 196 OD1 ASN A 12 -0.639 -0.460 -4.112 1.00 55.22 O ATOM 197 ND2 ASN A 12 -0.607 -2.045 -5.703 1.00 43.54 N ATOM 0 H ASN A 12 2.475 1.661 -5.894 1.00 13.32 H new ATOM 0 HA ASN A 12 1.290 0.818 -4.208 1.00 63.15 H new ATOM 0 HB2 ASN A 12 1.866 -1.522 -5.839 1.00 62.32 H new ATOM 0 HB3 ASN A 12 1.859 -1.966 -4.144 1.00 62.32 H new ATOM 0 HD21 ASN A 12 -1.625 -2.083 -5.749 1.00 43.54 H new ATOM 0 HD22 ASN A 12 -0.047 -2.649 -6.305 1.00 43.54 H new ATOM 204 N SER A 13 3.905 -1.017 -3.370 1.00 71.45 N ATOM 205 CA SER A 13 4.868 -1.267 -2.304 1.00 35.00 C ATOM 206 C SER A 13 6.297 -1.146 -2.823 1.00 60.53 C ATOM 207 O SER A 13 7.236 -0.958 -2.050 1.00 51.05 O ATOM 208 CB SER A 13 4.646 -2.657 -1.704 1.00 4.34 C ATOM 209 OG SER A 13 4.776 -2.629 -0.293 1.00 20.23 O ATOM 0 H SER A 13 3.949 -1.682 -4.142 1.00 71.45 H new ATOM 0 HA SER A 13 4.718 -0.516 -1.528 1.00 35.00 H new ATOM 0 HB2 SER A 13 3.654 -3.019 -1.974 1.00 4.34 H new ATOM 0 HB3 SER A 13 5.367 -3.358 -2.125 1.00 4.34 H new ATOM 0 HG SER A 13 4.628 -3.528 0.067 1.00 20.23 H new ATOM 215 N ALA A 14 6.453 -1.257 -4.138 1.00 43.04 N ATOM 216 CA ALA A 14 7.767 -1.159 -4.763 1.00 11.45 C ATOM 217 C ALA A 14 8.238 0.290 -4.826 1.00 15.52 C ATOM 218 O ALA A 14 9.357 0.573 -5.254 1.00 73.33 O ATOM 219 CB ALA A 14 7.736 -1.767 -6.157 1.00 14.21 C ATOM 0 H ALA A 14 5.686 -1.415 -4.791 1.00 43.04 H new ATOM 0 HA ALA A 14 8.475 -1.718 -4.151 1.00 11.45 H new ATOM 0 HB1 ALA A 14 8.724 -1.687 -6.611 1.00 14.21 H new ATOM 0 HB2 ALA A 14 7.452 -2.817 -6.090 1.00 14.21 H new ATOM 0 HB3 ALA A 14 7.010 -1.233 -6.771 1.00 14.21 H new ATOM 225 N LYS A 15 7.376 1.207 -4.397 1.00 71.32 N ATOM 226 CA LYS A 15 7.703 2.628 -4.404 1.00 72.42 C ATOM 227 C LYS A 15 8.391 3.034 -3.105 1.00 14.12 C ATOM 228 O LYS A 15 9.236 3.929 -3.091 1.00 53.41 O ATOM 229 CB LYS A 15 6.436 3.462 -4.606 1.00 42.40 C ATOM 230 CG LYS A 15 6.558 4.886 -4.092 1.00 51.50 C ATOM 231 CD LYS A 15 6.035 5.013 -2.671 1.00 0.01 C ATOM 232 CE LYS A 15 7.072 5.636 -1.749 1.00 10.01 C ATOM 233 NZ LYS A 15 6.698 7.021 -1.349 1.00 32.21 N ATOM 0 H LYS A 15 6.445 0.991 -4.040 1.00 71.32 H new ATOM 0 HA LYS A 15 8.389 2.814 -5.231 1.00 72.42 H new ATOM 0 HB2 LYS A 15 6.193 3.487 -5.668 1.00 42.40 H new ATOM 0 HB3 LYS A 15 5.604 2.972 -4.100 1.00 42.40 H new ATOM 0 HG2 LYS A 15 7.602 5.198 -4.126 1.00 51.50 H new ATOM 0 HG3 LYS A 15 6.003 5.559 -4.746 1.00 51.50 H new ATOM 0 HD2 LYS A 15 5.131 5.622 -2.668 1.00 0.01 H new ATOM 0 HD3 LYS A 15 5.757 4.028 -2.295 1.00 0.01 H new ATOM 0 HE2 LYS A 15 7.183 5.018 -0.858 1.00 10.01 H new ATOM 0 HE3 LYS A 15 8.040 5.651 -2.249 1.00 10.01 H new ATOM 0 HZ1 LYS A 15 7.430 7.411 -0.721 1.00 32.21 H new ATOM 0 HZ2 LYS A 15 6.616 7.617 -2.197 1.00 32.21 H new ATOM 0 HZ3 LYS A 15 5.786 7.004 -0.849 1.00 32.21 H new ATOM 247 N LYS A 16 8.024 2.370 -2.014 1.00 23.21 N ATOM 248 CA LYS A 16 8.608 2.659 -0.709 1.00 55.33 C ATOM 249 C LYS A 16 10.027 2.110 -0.614 1.00 44.31 C ATOM 250 O LYS A 16 10.891 2.705 0.031 1.00 41.45 O ATOM 251 CB LYS A 16 7.743 2.062 0.403 1.00 73.42 C ATOM 252 CG LYS A 16 7.190 3.097 1.366 1.00 15.33 C ATOM 253 CD LYS A 16 5.690 2.940 1.553 1.00 12.23 C ATOM 254 CE LYS A 16 4.915 3.930 0.697 1.00 13.24 C ATOM 255 NZ LYS A 16 3.447 3.831 0.926 1.00 34.23 N ATOM 0 H LYS A 16 7.325 1.628 -2.008 1.00 23.21 H new ATOM 0 HA LYS A 16 8.648 3.742 -0.588 1.00 55.33 H new ATOM 0 HB2 LYS A 16 6.913 1.517 -0.047 1.00 73.42 H new ATOM 0 HB3 LYS A 16 8.335 1.337 0.962 1.00 73.42 H new ATOM 0 HG2 LYS A 16 7.690 3.002 2.330 1.00 15.33 H new ATOM 0 HG3 LYS A 16 7.408 4.097 0.991 1.00 15.33 H new ATOM 0 HD2 LYS A 16 5.394 1.923 1.293 1.00 12.23 H new ATOM 0 HD3 LYS A 16 5.436 3.088 2.603 1.00 12.23 H new ATOM 0 HE2 LYS A 16 5.250 4.943 0.920 1.00 13.24 H new ATOM 0 HE3 LYS A 16 5.131 3.747 -0.356 1.00 13.24 H new ATOM 0 HZ1 LYS A 16 2.954 4.522 0.324 1.00 34.23 H new ATOM 0 HZ2 LYS A 16 3.123 2.872 0.689 1.00 34.23 H new ATOM 0 HZ3 LYS A 16 3.237 4.030 1.925 1.00 34.23 H new ATOM 269 N ARG A 17 10.262 0.973 -1.261 1.00 40.30 N ATOM 270 CA ARG A 17 11.577 0.345 -1.249 1.00 65.11 C ATOM 271 C ARG A 17 12.576 1.159 -2.067 1.00 22.23 C ATOM 272 O ARG A 17 13.764 1.205 -1.746 1.00 2.12 O ATOM 273 CB ARG A 17 11.491 -1.079 -1.801 1.00 31.32 C ATOM 274 CG ARG A 17 11.377 -1.140 -3.315 1.00 55.23 C ATOM 275 CD ARG A 17 10.900 -2.506 -3.784 1.00 5.12 C ATOM 276 NE ARG A 17 11.970 -3.500 -3.749 1.00 40.21 N ATOM 277 CZ ARG A 17 11.807 -4.767 -4.111 1.00 63.41 C ATOM 278 NH1 ARG A 17 10.625 -5.193 -4.533 1.00 72.23 N ATOM 279 NH2 ARG A 17 12.829 -5.612 -4.052 1.00 20.04 N ATOM 0 H ARG A 17 9.558 0.468 -1.800 1.00 40.30 H new ATOM 0 HA ARG A 17 11.924 0.307 -0.216 1.00 65.11 H new ATOM 0 HB2 ARG A 17 12.376 -1.634 -1.489 1.00 31.32 H new ATOM 0 HB3 ARG A 17 10.629 -1.579 -1.360 1.00 31.32 H new ATOM 0 HG2 ARG A 17 10.683 -0.373 -3.660 1.00 55.23 H new ATOM 0 HG3 ARG A 17 12.346 -0.918 -3.763 1.00 55.23 H new ATOM 0 HD2 ARG A 17 10.075 -2.838 -3.153 1.00 5.12 H new ATOM 0 HD3 ARG A 17 10.512 -2.426 -4.800 1.00 5.12 H new ATOM 0 HE ARG A 17 12.892 -3.205 -3.429 1.00 40.21 H new ATOM 0 HH11 ARG A 17 9.837 -4.547 -4.580 1.00 72.23 H new ATOM 0 HH12 ARG A 17 10.503 -6.167 -4.810 1.00 72.23 H new ATOM 0 HH21 ARG A 17 13.740 -5.288 -3.728 1.00 20.04 H new ATOM 0 HH22 ARG A 17 12.703 -6.585 -4.330 1.00 20.04 H new ATOM 293 N ILE A 18 12.086 1.798 -3.124 1.00 22.24 N ATOM 294 CA ILE A 18 12.936 2.610 -3.986 1.00 74.21 C ATOM 295 C ILE A 18 13.116 4.013 -3.417 1.00 32.12 C ATOM 296 O ILE A 18 14.098 4.693 -3.714 1.00 21.25 O ATOM 297 CB ILE A 18 12.355 2.716 -5.409 1.00 24.22 C ATOM 298 CG1 ILE A 18 11.038 3.493 -5.389 1.00 52.22 C ATOM 299 CG2 ILE A 18 12.150 1.330 -6.002 1.00 22.22 C ATOM 300 CD1 ILE A 18 10.468 3.752 -6.766 1.00 44.35 C ATOM 0 H ILE A 18 11.106 1.769 -3.404 1.00 22.24 H new ATOM 0 HA ILE A 18 13.905 2.113 -4.033 1.00 74.21 H new ATOM 0 HB ILE A 18 13.064 3.257 -6.036 1.00 24.22 H new ATOM 0 HG12 ILE A 18 10.307 2.938 -4.801 1.00 52.22 H new ATOM 0 HG13 ILE A 18 11.196 4.446 -4.885 1.00 52.22 H new ATOM 0 HG21 ILE A 18 11.739 1.422 -7.007 1.00 22.22 H new ATOM 0 HG22 ILE A 18 13.106 0.808 -6.047 1.00 22.22 H new ATOM 0 HG23 ILE A 18 11.458 0.766 -5.377 1.00 22.22 H new ATOM 0 HD11 ILE A 18 9.534 4.307 -6.675 1.00 44.35 H new ATOM 0 HD12 ILE A 18 11.180 4.334 -7.351 1.00 44.35 H new ATOM 0 HD13 ILE A 18 10.278 2.802 -7.266 1.00 44.35 H new ATOM 312 N SER A 19 12.161 4.440 -2.596 1.00 25.41 N ATOM 313 CA SER A 19 12.213 5.763 -1.986 1.00 25.03 C ATOM 314 C SER A 19 13.388 5.869 -1.017 1.00 52.04 C ATOM 315 O SER A 19 13.756 6.962 -0.590 1.00 12.53 O ATOM 316 CB SER A 19 10.904 6.061 -1.252 1.00 45.41 C ATOM 317 OG SER A 19 11.085 6.014 0.153 1.00 52.24 O ATOM 0 H SER A 19 11.342 3.889 -2.338 1.00 25.41 H new ATOM 0 HA SER A 19 12.352 6.497 -2.780 1.00 25.03 H new ATOM 0 HB2 SER A 19 10.537 7.046 -1.542 1.00 45.41 H new ATOM 0 HB3 SER A 19 10.144 5.338 -1.548 1.00 45.41 H new ATOM 0 HG SER A 19 10.235 6.209 0.599 1.00 52.24 H new ATOM 323 N GLU A 20 13.971 4.724 -0.677 1.00 1.02 N ATOM 324 CA GLU A 20 15.103 4.688 0.242 1.00 61.24 C ATOM 325 C GLU A 20 16.418 4.877 -0.509 1.00 25.05 C ATOM 326 O GLU A 20 17.287 5.636 -0.080 1.00 14.01 O ATOM 327 CB GLU A 20 15.126 3.363 1.007 1.00 74.14 C ATOM 328 CG GLU A 20 15.416 3.521 2.490 1.00 52.23 C ATOM 329 CD GLU A 20 15.884 2.231 3.133 1.00 24.34 C ATOM 330 OE1 GLU A 20 16.994 1.768 2.796 1.00 32.43 O ATOM 331 OE2 GLU A 20 15.141 1.684 3.975 1.00 12.31 O ATOM 0 H GLU A 20 13.679 3.810 -1.023 1.00 1.02 H new ATOM 0 HA GLU A 20 14.988 5.507 0.952 1.00 61.24 H new ATOM 0 HB2 GLU A 20 14.164 2.866 0.885 1.00 74.14 H new ATOM 0 HB3 GLU A 20 15.880 2.711 0.565 1.00 74.14 H new ATOM 0 HG2 GLU A 20 16.178 4.288 2.628 1.00 52.23 H new ATOM 0 HG3 GLU A 20 14.517 3.870 2.997 1.00 52.23 H new ATOM 338 N GLY A 21 16.558 4.179 -1.632 1.00 1.50 N ATOM 339 CA GLY A 21 17.770 4.283 -2.424 1.00 12.32 C ATOM 340 C GLY A 21 17.775 5.507 -3.318 1.00 51.21 C ATOM 341 O GLY A 21 18.825 6.103 -3.559 1.00 50.33 O ATOM 0 H GLY A 21 15.854 3.544 -2.007 1.00 1.50 H new ATOM 0 HA2 GLY A 21 18.633 4.319 -1.759 1.00 12.32 H new ATOM 0 HA3 GLY A 21 17.877 3.388 -3.037 1.00 12.32 H new ATOM 345 N ILE A 22 16.600 5.882 -3.812 1.00 73.33 N ATOM 346 CA ILE A 22 16.474 7.042 -4.685 1.00 54.04 C ATOM 347 C ILE A 22 16.544 8.340 -3.888 1.00 42.13 C ATOM 348 O ILE A 22 16.832 9.403 -4.438 1.00 24.22 O ATOM 349 CB ILE A 22 15.153 7.010 -5.477 1.00 12.11 C ATOM 350 CG1 ILE A 22 15.072 5.739 -6.325 1.00 13.11 C ATOM 351 CG2 ILE A 22 15.031 8.247 -6.354 1.00 12.20 C ATOM 352 CD1 ILE A 22 13.735 5.553 -7.008 1.00 31.42 C ATOM 0 H ILE A 22 15.722 5.399 -3.622 1.00 73.33 H new ATOM 0 HA ILE A 22 17.309 7.002 -5.385 1.00 54.04 H new ATOM 0 HB ILE A 22 14.323 7.006 -4.770 1.00 12.11 H new ATOM 0 HG12 ILE A 22 15.857 5.766 -7.081 1.00 13.11 H new ATOM 0 HG13 ILE A 22 15.270 4.875 -5.690 1.00 13.11 H new ATOM 0 HG21 ILE A 22 14.093 8.210 -6.907 1.00 12.20 H new ATOM 0 HG22 ILE A 22 15.048 9.140 -5.729 1.00 12.20 H new ATOM 0 HG23 ILE A 22 15.865 8.279 -7.055 1.00 12.20 H new ATOM 0 HD11 ILE A 22 13.749 4.632 -7.591 1.00 31.42 H new ATOM 0 HD12 ILE A 22 12.948 5.494 -6.257 1.00 31.42 H new ATOM 0 HD13 ILE A 22 13.543 6.398 -7.669 1.00 31.42 H new ATOM 364 N ALA A 23 16.281 8.245 -2.589 1.00 52.42 N ATOM 365 CA ALA A 23 16.318 9.411 -1.715 1.00 43.21 C ATOM 366 C ALA A 23 17.753 9.864 -1.465 1.00 52.11 C ATOM 367 O ALA A 23 18.041 11.061 -1.443 1.00 54.12 O ATOM 368 CB ALA A 23 15.622 9.105 -0.397 1.00 41.52 C ATOM 0 H ALA A 23 16.040 7.373 -2.119 1.00 52.42 H new ATOM 0 HA ALA A 23 15.789 10.224 -2.212 1.00 43.21 H new ATOM 0 HB1 ALA A 23 15.657 9.985 0.246 1.00 41.52 H new ATOM 0 HB2 ALA A 23 14.583 8.836 -0.588 1.00 41.52 H new ATOM 0 HB3 ALA A 23 16.127 8.274 0.097 1.00 41.52 H new ATOM 374 N ILE A 24 18.648 8.901 -1.277 1.00 20.54 N ATOM 375 CA ILE A 24 20.053 9.201 -1.029 1.00 15.34 C ATOM 376 C ILE A 24 20.816 9.378 -2.337 1.00 1.54 C ATOM 377 O ILE A 24 21.817 10.092 -2.391 1.00 2.21 O ATOM 378 CB ILE A 24 20.728 8.093 -0.199 1.00 54.11 C ATOM 379 CG1 ILE A 24 20.833 6.805 -1.019 1.00 2.25 C ATOM 380 CG2 ILE A 24 19.953 7.847 1.087 1.00 55.23 C ATOM 381 CD1 ILE A 24 22.207 6.576 -1.609 1.00 32.52 C ATOM 0 H ILE A 24 18.426 7.906 -1.292 1.00 20.54 H new ATOM 0 HA ILE A 24 20.082 10.133 -0.465 1.00 15.34 H new ATOM 0 HB ILE A 24 21.735 8.418 0.064 1.00 54.11 H new ATOM 0 HG12 ILE A 24 20.573 5.958 -0.385 1.00 2.25 H new ATOM 0 HG13 ILE A 24 20.100 6.836 -1.826 1.00 2.25 H new ATOM 0 HG21 ILE A 24 20.443 7.061 1.662 1.00 55.23 H new ATOM 0 HG22 ILE A 24 19.925 8.764 1.676 1.00 55.23 H new ATOM 0 HG23 ILE A 24 18.936 7.539 0.845 1.00 55.23 H new ATOM 0 HD11 ILE A 24 22.209 5.646 -2.177 1.00 32.52 H new ATOM 0 HD12 ILE A 24 22.462 7.405 -2.269 1.00 32.52 H new ATOM 0 HD13 ILE A 24 22.942 6.512 -0.806 1.00 32.52 H new ATOM 393 N ALA A 25 20.335 8.725 -3.389 1.00 43.12 N ATOM 394 CA ALA A 25 20.970 8.813 -4.698 1.00 40.44 C ATOM 395 C ALA A 25 20.853 10.222 -5.272 1.00 33.44 C ATOM 396 O ALA A 25 21.742 10.688 -5.984 1.00 63.21 O ATOM 397 CB ALA A 25 20.355 7.800 -5.653 1.00 0.25 C ATOM 0 H ALA A 25 19.508 8.129 -3.361 1.00 43.12 H new ATOM 0 HA ALA A 25 22.029 8.585 -4.576 1.00 40.44 H new ATOM 0 HB1 ALA A 25 20.839 7.877 -6.627 1.00 0.25 H new ATOM 0 HB2 ALA A 25 20.496 6.794 -5.257 1.00 0.25 H new ATOM 0 HB3 ALA A 25 19.289 8.002 -5.761 1.00 0.25 H new ATOM 403 N ILE A 26 19.750 10.894 -4.957 1.00 25.52 N ATOM 404 CA ILE A 26 19.518 12.249 -5.441 1.00 21.33 C ATOM 405 C ILE A 26 19.919 13.283 -4.394 1.00 20.52 C ATOM 406 O ILE A 26 20.221 14.429 -4.724 1.00 74.01 O ATOM 407 CB ILE A 26 18.041 12.465 -5.821 1.00 4.44 C ATOM 408 CG1 ILE A 26 17.588 11.400 -6.821 1.00 10.10 C ATOM 409 CG2 ILE A 26 17.842 13.859 -6.396 1.00 53.41 C ATOM 410 CD1 ILE A 26 18.469 11.309 -8.047 1.00 61.41 C ATOM 0 H ILE A 26 19.004 10.522 -4.369 1.00 25.52 H new ATOM 0 HA ILE A 26 20.136 12.377 -6.330 1.00 21.33 H new ATOM 0 HB ILE A 26 17.432 12.373 -4.922 1.00 4.44 H new ATOM 0 HG12 ILE A 26 17.570 10.430 -6.324 1.00 10.10 H new ATOM 0 HG13 ILE A 26 16.566 11.617 -7.133 1.00 10.10 H new ATOM 0 HG21 ILE A 26 16.794 13.997 -6.660 1.00 53.41 H new ATOM 0 HG22 ILE A 26 18.131 14.603 -5.654 1.00 53.41 H new ATOM 0 HG23 ILE A 26 18.459 13.977 -7.287 1.00 53.41 H new ATOM 0 HD11 ILE A 26 18.088 10.534 -8.712 1.00 61.41 H new ATOM 0 HD12 ILE A 26 18.468 12.266 -8.568 1.00 61.41 H new ATOM 0 HD13 ILE A 26 19.487 11.061 -7.746 1.00 61.41 H new ATOM 422 N GLN A 27 19.921 12.868 -3.131 1.00 64.21 N ATOM 423 CA GLN A 27 20.287 13.758 -2.036 1.00 13.22 C ATOM 424 C GLN A 27 21.776 14.084 -2.073 1.00 21.03 C ATOM 425 O GLN A 27 22.181 15.217 -1.814 1.00 73.33 O ATOM 426 CB GLN A 27 19.924 13.123 -0.692 1.00 45.40 C ATOM 427 CG GLN A 27 20.416 13.917 0.508 1.00 52.11 C ATOM 428 CD GLN A 27 19.644 13.599 1.773 1.00 11.44 C ATOM 429 OE1 GLN A 27 18.624 12.911 1.736 1.00 72.22 O ATOM 430 NE2 GLN A 27 20.128 14.101 2.904 1.00 72.22 N ATOM 0 H GLN A 27 19.673 11.922 -2.841 1.00 64.21 H new ATOM 0 HA GLN A 27 19.728 14.687 -2.154 1.00 13.22 H new ATOM 0 HB2 GLN A 27 18.841 13.019 -0.629 1.00 45.40 H new ATOM 0 HB3 GLN A 27 20.344 12.118 -0.649 1.00 45.40 H new ATOM 0 HG2 GLN A 27 21.473 13.707 0.669 1.00 52.11 H new ATOM 0 HG3 GLN A 27 20.332 14.982 0.293 1.00 52.11 H new ATOM 0 HE21 GLN A 27 20.977 14.666 2.889 1.00 72.22 H new ATOM 0 HE22 GLN A 27 19.651 13.921 3.787 1.00 72.22 H new ATOM 439 N GLY A 28 22.588 13.082 -2.396 1.00 24.04 N ATOM 440 CA GLY A 28 24.024 13.282 -2.460 1.00 3.32 C ATOM 441 C GLY A 28 24.465 13.900 -3.772 1.00 4.44 C ATOM 442 O GLY A 28 25.455 14.629 -3.821 1.00 4.13 O ATOM 0 H GLY A 28 22.277 12.135 -2.614 1.00 24.04 H new ATOM 0 HA2 GLY A 28 24.335 13.925 -1.636 1.00 3.32 H new ATOM 0 HA3 GLY A 28 24.528 12.325 -2.325 1.00 3.32 H new ATOM 446 N GLY A 29 23.729 13.608 -4.839 1.00 61.45 N ATOM 447 CA GLY A 29 24.067 14.147 -6.144 1.00 31.41 C ATOM 448 C GLY A 29 24.392 13.063 -7.152 1.00 63.24 C ATOM 449 O GLY A 29 23.558 12.677 -7.972 1.00 23.33 O ATOM 0 H GLY A 29 22.904 13.008 -4.824 1.00 61.45 H new ATOM 0 HA2 GLY A 29 23.234 14.745 -6.514 1.00 31.41 H new ATOM 0 HA3 GLY A 29 24.921 14.817 -6.047 1.00 31.41 H new ATOM 453 N PRO A 30 25.633 12.555 -7.101 1.00 75.44 N ATOM 454 CA PRO A 30 26.095 11.503 -8.012 1.00 21.45 C ATOM 455 C PRO A 30 25.428 10.160 -7.733 1.00 11.15 C ATOM 456 O PRO A 30 25.006 9.463 -8.655 1.00 34.31 O ATOM 457 CB PRO A 30 27.597 11.423 -7.727 1.00 60.32 C ATOM 458 CG PRO A 30 27.746 11.923 -6.332 1.00 14.31 C ATOM 459 CD PRO A 30 26.679 12.967 -6.151 1.00 13.42 C ATOM 0 HA PRO A 30 25.855 11.729 -9.051 1.00 21.45 H new ATOM 0 HB2 PRO A 30 27.964 10.401 -7.822 1.00 60.32 H new ATOM 0 HB3 PRO A 30 28.166 12.033 -8.429 1.00 60.32 H new ATOM 0 HG2 PRO A 30 27.626 11.113 -5.612 1.00 14.31 H new ATOM 0 HG3 PRO A 30 28.738 12.347 -6.173 1.00 14.31 H new ATOM 0 HD2 PRO A 30 26.306 12.987 -5.127 1.00 13.42 H new ATOM 0 HD3 PRO A 30 27.053 13.966 -6.374 1.00 13.42 H new ATOM 467 N ARG A 31 25.336 9.804 -6.455 1.00 50.34 N ATOM 468 CA ARG A 31 24.721 8.545 -6.056 1.00 35.44 C ATOM 469 C ARG A 31 23.339 8.391 -6.685 1.00 31.23 C ATOM 470 O ARG A 31 23.140 7.564 -7.575 1.00 30.12 O ATOM 471 CB ARG A 31 24.610 8.467 -4.532 1.00 3.22 C ATOM 472 CG ARG A 31 25.951 8.319 -3.831 1.00 11.41 C ATOM 473 CD ARG A 31 26.306 9.568 -3.038 1.00 74.31 C ATOM 474 NE ARG A 31 27.186 9.269 -1.912 1.00 2.00 N ATOM 475 CZ ARG A 31 27.767 10.202 -1.166 1.00 31.15 C ATOM 476 NH1 ARG A 31 27.561 11.486 -1.424 1.00 72.22 N ATOM 477 NH2 ARG A 31 28.555 9.851 -0.158 1.00 2.15 N ATOM 0 H ARG A 31 25.680 10.370 -5.679 1.00 50.34 H new ATOM 0 HA ARG A 31 25.355 7.732 -6.410 1.00 35.44 H new ATOM 0 HB2 ARG A 31 24.115 9.366 -4.166 1.00 3.22 H new ATOM 0 HB3 ARG A 31 23.975 7.622 -4.265 1.00 3.22 H new ATOM 0 HG2 ARG A 31 25.920 7.459 -3.162 1.00 11.41 H new ATOM 0 HG3 ARG A 31 26.729 8.122 -4.569 1.00 11.41 H new ATOM 0 HD2 ARG A 31 26.791 10.289 -3.696 1.00 74.31 H new ATOM 0 HD3 ARG A 31 25.393 10.036 -2.670 1.00 74.31 H new ATOM 0 HE ARG A 31 27.364 8.291 -1.686 1.00 2.00 H new ATOM 0 HH11 ARG A 31 26.955 11.760 -2.197 1.00 72.22 H new ATOM 0 HH12 ARG A 31 28.009 12.200 -0.849 1.00 72.22 H new ATOM 0 HH21 ARG A 31 28.715 8.864 0.045 1.00 2.15 H new ATOM 0 HH22 ARG A 31 29.001 10.568 0.414 1.00 2.15 H new TER 491 ARG A 31