USER MOD reduce.3.24.130724 H: found=0, std=0, add=600, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 600 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 44 THR OG1 : rot 180:sc= -0.187 USER MOD Set 1.2: A 47 GLN : amide:sc= 0.0128 K(o=-0.17,f=-3.4!) USER MOD Set 2.1: A 6 HIS : no HE2:sc= 0.352 K(o=0.75,f=-1) USER MOD Set 2.2: A 12 SER OG : rot 84:sc= 0.398 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -171:sc= 0 (180deg=-0.0741) USER MOD Single : A 3 HIS : no HD1:sc= -0.285 K(o=-0.28,f=-1) USER MOD Single : A 4 HIS : no HE2:sc= 0.6 K(o=0.6,f=-1.9!) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc= 0.0191 K(o=0.019,f=-1.1) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 MET CE :methyl -146:sc= 0 (180deg=-1.34) USER MOD Single : A 13 HIS : no HD1:sc= -1.28 K(o=-1.3,f=-2.5!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.813 K(o=-0.81,f=-3.5!) USER MOD Single : A 22 LYS NZ :NH3+ -154:sc= 0.649 (180deg=0.307) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 26 GLN : amide:sc= -0.215 X(o=-0.21,f=-0.2) USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= 0.402 (180deg=0.214) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 86:sc= 0.0358 USER MOD Single : A 36 HIS :FLIP no HE2:sc= 0.209 F(o=-0.74,f=0.21) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.0994 K(o=-0.099,f=-0.7) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN :FLIP amide:sc= 0 F(o=-0.58,f=0) USER MOD Single : A 54 ASN : amide:sc= 0.674 K(o=0.67,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot -75:sc= 1 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN :FLIP amide:sc= -1.53 F(o=-3.3!,f=-1.5) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot -130:sc= -0.218 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 19.756 17.487 -9.273 1.00 33.11 N ATOM 2 CA MET A 1 18.899 16.778 -10.266 1.00 1.42 C ATOM 3 C MET A 1 17.803 15.974 -9.538 1.00 33.43 C ATOM 4 O MET A 1 18.117 15.082 -8.743 1.00 5.11 O ATOM 5 CB MET A 1 19.752 15.844 -11.169 1.00 4.12 C ATOM 6 CG MET A 1 20.916 16.552 -11.877 1.00 34.44 C ATOM 7 SD MET A 1 20.386 17.988 -12.839 1.00 51.11 S ATOM 8 CE MET A 1 21.947 18.563 -13.523 1.00 25.42 C ATOM 0 H1 MET A 1 20.392 18.143 -9.769 1.00 33.11 H new ATOM 0 H2 MET A 1 19.154 18.020 -8.613 1.00 33.11 H new ATOM 0 H3 MET A 1 20.320 16.793 -8.743 1.00 33.11 H new ATOM 0 HA MET A 1 18.424 17.522 -10.906 1.00 1.42 H new ATOM 0 HB2 MET A 1 20.150 15.032 -10.561 1.00 4.12 H new ATOM 0 HB3 MET A 1 19.105 15.391 -11.920 1.00 4.12 H new ATOM 0 HG2 MET A 1 21.648 16.869 -11.134 1.00 34.44 H new ATOM 0 HG3 MET A 1 21.418 15.844 -12.537 1.00 34.44 H new ATOM 0 HE1 MET A 1 21.771 19.445 -14.139 1.00 25.42 H new ATOM 0 HE2 MET A 1 22.628 18.817 -12.711 1.00 25.42 H new ATOM 0 HE3 MET A 1 22.389 17.776 -14.134 1.00 25.42 H new ATOM 20 N GLY A 2 16.522 16.290 -9.823 1.00 65.53 N ATOM 21 CA GLY A 2 15.378 15.632 -9.166 1.00 4.13 C ATOM 22 C GLY A 2 14.987 14.289 -9.801 1.00 53.41 C ATOM 23 O GLY A 2 13.870 14.136 -10.313 1.00 23.44 O ATOM 0 H GLY A 2 16.256 16.999 -10.506 1.00 65.53 H new ATOM 0 HA2 GLY A 2 15.618 15.470 -8.115 1.00 4.13 H new ATOM 0 HA3 GLY A 2 14.519 16.302 -9.197 1.00 4.13 H new ATOM 27 N HIS A 3 15.921 13.318 -9.753 1.00 12.11 N ATOM 28 CA HIS A 3 15.722 11.935 -10.259 1.00 23.35 C ATOM 29 C HIS A 3 16.867 11.014 -9.766 1.00 72.53 C ATOM 30 O HIS A 3 17.870 11.492 -9.225 1.00 12.24 O ATOM 31 CB HIS A 3 15.607 11.888 -11.812 1.00 73.02 C ATOM 32 CG HIS A 3 16.791 12.455 -12.544 1.00 21.33 C ATOM 33 ND1 HIS A 3 17.901 11.709 -12.864 1.00 3.20 N ATOM 34 CD2 HIS A 3 17.035 13.702 -13.014 1.00 45.44 C ATOM 35 CE1 HIS A 3 18.771 12.461 -13.497 1.00 25.14 C ATOM 36 NE2 HIS A 3 18.271 13.674 -13.603 1.00 42.43 N ATOM 0 H HIS A 3 16.849 13.469 -9.357 1.00 12.11 H new ATOM 0 HA HIS A 3 14.776 11.572 -9.858 1.00 23.35 H new ATOM 0 HB2 HIS A 3 15.467 10.852 -12.122 1.00 73.02 H new ATOM 0 HB3 HIS A 3 14.714 12.435 -12.114 1.00 73.02 H new ATOM 0 HD2 HIS A 3 16.379 14.557 -12.938 1.00 45.44 H new ATOM 0 HE1 HIS A 3 19.733 12.139 -13.868 1.00 25.14 H new ATOM 0 HE2 HIS A 3 18.731 14.466 -14.052 1.00 42.43 H new ATOM 45 N HIS A 4 16.717 9.696 -9.988 1.00 30.42 N ATOM 46 CA HIS A 4 17.672 8.667 -9.503 1.00 30.23 C ATOM 47 C HIS A 4 17.633 7.389 -10.378 1.00 54.54 C ATOM 48 O HIS A 4 16.835 7.287 -11.316 1.00 42.13 O ATOM 49 CB HIS A 4 17.359 8.313 -8.023 1.00 70.42 C ATOM 50 CG HIS A 4 15.952 7.810 -7.786 1.00 54.33 C ATOM 51 ND1 HIS A 4 15.597 6.480 -7.888 1.00 12.04 N ATOM 52 CD2 HIS A 4 14.814 8.463 -7.455 1.00 3.35 C ATOM 53 CE1 HIS A 4 14.313 6.342 -7.637 1.00 54.15 C ATOM 54 NE2 HIS A 4 13.816 7.525 -7.372 1.00 40.54 N ATOM 0 H HIS A 4 15.931 9.307 -10.509 1.00 30.42 H new ATOM 0 HA HIS A 4 18.677 9.083 -9.574 1.00 30.23 H new ATOM 0 HB2 HIS A 4 18.065 7.554 -7.686 1.00 70.42 H new ATOM 0 HB3 HIS A 4 17.524 9.197 -7.408 1.00 70.42 H new ATOM 0 HD1 HIS A 4 16.234 5.719 -8.123 1.00 12.04 H new ATOM 0 HD2 HIS A 4 14.711 9.525 -7.287 1.00 3.35 H new ATOM 0 HE1 HIS A 4 13.763 5.413 -7.648 1.00 54.15 H new ATOM 63 N HIS A 5 18.498 6.413 -10.039 1.00 24.02 N ATOM 64 CA HIS A 5 18.549 5.099 -10.713 1.00 41.33 C ATOM 65 C HIS A 5 17.361 4.209 -10.269 1.00 15.10 C ATOM 66 O HIS A 5 17.015 4.181 -9.081 1.00 62.42 O ATOM 67 CB HIS A 5 19.892 4.401 -10.389 1.00 54.34 C ATOM 68 CG HIS A 5 20.075 3.070 -11.073 1.00 74.42 C ATOM 69 ND1 HIS A 5 19.912 1.861 -10.433 1.00 22.44 N ATOM 70 CD2 HIS A 5 20.391 2.767 -12.355 1.00 3.33 C ATOM 71 CE1 HIS A 5 20.117 0.883 -11.286 1.00 2.30 C ATOM 72 NE2 HIS A 5 20.406 1.404 -12.454 1.00 10.22 N ATOM 0 H HIS A 5 19.182 6.513 -9.289 1.00 24.02 H new ATOM 0 HA HIS A 5 18.474 5.253 -11.789 1.00 41.33 H new ATOM 0 HB2 HIS A 5 20.711 5.061 -10.677 1.00 54.34 H new ATOM 0 HB3 HIS A 5 19.963 4.256 -9.311 1.00 54.34 H new ATOM 0 HD2 HIS A 5 20.593 3.470 -13.149 1.00 3.33 H new ATOM 0 HE1 HIS A 5 20.058 -0.172 -11.063 1.00 2.30 H new ATOM 0 HE2 HIS A 5 20.610 0.876 -13.302 1.00 10.22 H new ATOM 81 N HIS A 6 16.760 3.472 -11.224 1.00 4.55 N ATOM 82 CA HIS A 6 15.615 2.586 -10.949 1.00 72.42 C ATOM 83 C HIS A 6 16.075 1.323 -10.182 1.00 24.41 C ATOM 84 O HIS A 6 16.731 0.436 -10.745 1.00 63.33 O ATOM 85 CB HIS A 6 14.891 2.205 -12.268 1.00 24.32 C ATOM 86 CG HIS A 6 13.574 1.493 -12.063 1.00 33.10 C ATOM 87 ND1 HIS A 6 13.469 0.138 -11.829 1.00 13.22 N ATOM 88 CD2 HIS A 6 12.304 1.965 -12.033 1.00 15.11 C ATOM 89 CE1 HIS A 6 12.203 -0.184 -11.662 1.00 21.32 C ATOM 90 NE2 HIS A 6 11.477 0.906 -11.780 1.00 64.24 N ATOM 0 H HIS A 6 17.053 3.475 -12.201 1.00 4.55 H new ATOM 0 HA HIS A 6 14.906 3.123 -10.318 1.00 72.42 H new ATOM 0 HB2 HIS A 6 14.716 3.111 -12.849 1.00 24.32 H new ATOM 0 HB3 HIS A 6 15.548 1.568 -12.860 1.00 24.32 H new ATOM 0 HD1 HIS A 6 14.252 -0.515 -11.791 1.00 13.22 H new ATOM 0 HD2 HIS A 6 12.000 2.991 -12.182 1.00 15.11 H new ATOM 0 HE1 HIS A 6 11.825 -1.176 -11.462 1.00 21.32 H new ATOM 99 N HIS A 7 15.742 1.274 -8.879 1.00 33.33 N ATOM 100 CA HIS A 7 16.067 0.131 -8.009 1.00 32.44 C ATOM 101 C HIS A 7 15.131 -1.064 -8.312 1.00 70.23 C ATOM 102 O HIS A 7 14.044 -1.197 -7.736 1.00 15.34 O ATOM 103 CB HIS A 7 16.011 0.551 -6.513 1.00 1.21 C ATOM 104 CG HIS A 7 17.053 1.579 -6.109 1.00 23.21 C ATOM 105 ND1 HIS A 7 17.123 2.118 -4.843 1.00 51.21 N ATOM 106 CD2 HIS A 7 18.097 2.121 -6.789 1.00 72.25 C ATOM 107 CE1 HIS A 7 18.155 2.929 -4.765 1.00 54.21 C ATOM 108 NE2 HIS A 7 18.760 2.948 -5.928 1.00 11.41 N ATOM 0 H HIS A 7 15.242 2.024 -8.402 1.00 33.33 H new ATOM 0 HA HIS A 7 17.087 -0.194 -8.217 1.00 32.44 H new ATOM 0 HB2 HIS A 7 15.021 0.952 -6.298 1.00 1.21 H new ATOM 0 HB3 HIS A 7 16.136 -0.338 -5.894 1.00 1.21 H new ATOM 0 HD2 HIS A 7 18.355 1.932 -7.821 1.00 72.25 H new ATOM 0 HE1 HIS A 7 18.454 3.486 -3.890 1.00 54.21 H new ATOM 0 HE2 HIS A 7 19.592 3.493 -6.153 1.00 11.41 H new ATOM 117 N HIS A 8 15.567 -1.891 -9.285 1.00 50.25 N ATOM 118 CA HIS A 8 14.872 -3.128 -9.703 1.00 53.02 C ATOM 119 C HIS A 8 14.954 -4.210 -8.588 1.00 10.41 C ATOM 120 O HIS A 8 15.791 -5.117 -8.627 1.00 0.00 O ATOM 121 CB HIS A 8 15.449 -3.633 -11.067 1.00 31.42 C ATOM 122 CG HIS A 8 16.967 -3.685 -11.136 1.00 43.11 C ATOM 123 ND1 HIS A 8 17.738 -2.602 -11.511 1.00 70.01 N ATOM 124 CD2 HIS A 8 17.852 -4.681 -10.860 1.00 13.04 C ATOM 125 CE1 HIS A 8 19.015 -2.929 -11.460 1.00 22.50 C ATOM 126 NE2 HIS A 8 19.111 -4.179 -11.069 1.00 22.50 N ATOM 0 H HIS A 8 16.424 -1.716 -9.810 1.00 50.25 H new ATOM 0 HA HIS A 8 13.814 -2.912 -9.854 1.00 53.02 H new ATOM 0 HB2 HIS A 8 15.056 -4.630 -11.265 1.00 31.42 H new ATOM 0 HB3 HIS A 8 15.085 -2.983 -11.863 1.00 31.42 H new ATOM 0 HD2 HIS A 8 17.608 -5.682 -10.536 1.00 13.04 H new ATOM 0 HE1 HIS A 8 19.843 -2.278 -11.700 1.00 22.50 H new ATOM 0 HE2 HIS A 8 19.982 -4.694 -10.941 1.00 22.50 H new ATOM 135 N SER A 9 14.084 -4.056 -7.579 1.00 34.11 N ATOM 136 CA SER A 9 14.089 -4.876 -6.341 1.00 13.15 C ATOM 137 C SER A 9 12.873 -4.495 -5.476 1.00 45.30 C ATOM 138 O SER A 9 12.170 -5.356 -4.937 1.00 31.03 O ATOM 139 CB SER A 9 15.404 -4.656 -5.533 1.00 5.14 C ATOM 140 OG SER A 9 15.456 -5.466 -4.370 1.00 4.14 O ATOM 0 H SER A 9 13.345 -3.353 -7.592 1.00 34.11 H new ATOM 0 HA SER A 9 14.032 -5.929 -6.617 1.00 13.15 H new ATOM 0 HB2 SER A 9 16.261 -4.879 -6.168 1.00 5.14 H new ATOM 0 HB3 SER A 9 15.483 -3.607 -5.248 1.00 5.14 H new ATOM 0 HG SER A 9 16.296 -5.300 -3.893 1.00 4.14 H new ATOM 146 N HIS A 10 12.649 -3.174 -5.355 1.00 42.24 N ATOM 147 CA HIS A 10 11.490 -2.594 -4.640 1.00 42.23 C ATOM 148 C HIS A 10 10.422 -2.095 -5.644 1.00 24.40 C ATOM 149 O HIS A 10 10.503 -2.388 -6.839 1.00 25.53 O ATOM 150 CB HIS A 10 11.975 -1.443 -3.721 1.00 4.43 C ATOM 151 CG HIS A 10 12.952 -1.893 -2.668 1.00 13.21 C ATOM 152 ND1 HIS A 10 14.265 -1.470 -2.618 1.00 54.30 N ATOM 153 CD2 HIS A 10 12.801 -2.740 -1.621 1.00 70.51 C ATOM 154 CE1 HIS A 10 14.869 -2.040 -1.599 1.00 31.43 C ATOM 155 NE2 HIS A 10 14.008 -2.813 -0.984 1.00 74.03 N ATOM 0 H HIS A 10 13.271 -2.470 -5.753 1.00 42.24 H new ATOM 0 HA HIS A 10 11.025 -3.364 -4.024 1.00 42.23 H new ATOM 0 HB2 HIS A 10 12.441 -0.671 -4.333 1.00 4.43 H new ATOM 0 HB3 HIS A 10 11.112 -0.987 -3.235 1.00 4.43 H new ATOM 0 HD2 HIS A 10 11.896 -3.260 -1.342 1.00 70.51 H new ATOM 0 HE1 HIS A 10 15.901 -1.895 -1.316 1.00 31.43 H new ATOM 0 HE2 HIS A 10 14.207 -3.380 -0.160 1.00 74.03 H new ATOM 164 N MET A 11 9.413 -1.370 -5.131 1.00 2.22 N ATOM 165 CA MET A 11 8.348 -0.755 -5.956 1.00 15.41 C ATOM 166 C MET A 11 8.911 0.350 -6.904 1.00 13.20 C ATOM 167 O MET A 11 9.964 0.945 -6.631 1.00 52.21 O ATOM 168 CB MET A 11 7.235 -0.170 -5.034 1.00 1.12 C ATOM 169 CG MET A 11 6.536 -1.195 -4.115 1.00 11.52 C ATOM 170 SD MET A 11 7.650 -1.926 -2.893 1.00 2.23 S ATOM 171 CE MET A 11 6.556 -3.037 -2.010 1.00 40.13 C ATOM 0 H MET A 11 9.309 -1.191 -4.132 1.00 2.22 H new ATOM 0 HA MET A 11 7.921 -1.534 -6.587 1.00 15.41 H new ATOM 0 HB2 MET A 11 7.674 0.611 -4.413 1.00 1.12 H new ATOM 0 HB3 MET A 11 6.480 0.307 -5.660 1.00 1.12 H new ATOM 0 HG2 MET A 11 5.710 -0.707 -3.599 1.00 11.52 H new ATOM 0 HG3 MET A 11 6.106 -1.988 -4.726 1.00 11.52 H new ATOM 0 HE1 MET A 11 6.852 -3.082 -0.962 1.00 40.13 H new ATOM 0 HE2 MET A 11 5.531 -2.673 -2.083 1.00 40.13 H new ATOM 0 HE3 MET A 11 6.619 -4.033 -2.448 1.00 40.13 H new ATOM 181 N SER A 12 8.185 0.631 -7.998 1.00 72.11 N ATOM 182 CA SER A 12 8.596 1.643 -9.016 1.00 14.33 C ATOM 183 C SER A 12 7.980 3.016 -8.666 1.00 74.32 C ATOM 184 O SER A 12 6.986 3.050 -7.951 1.00 21.22 O ATOM 185 CB SER A 12 8.150 1.194 -10.424 1.00 0.55 C ATOM 186 OG SER A 12 8.575 2.104 -11.429 1.00 10.45 O ATOM 0 H SER A 12 7.299 0.172 -8.212 1.00 72.11 H new ATOM 0 HA SER A 12 9.682 1.733 -9.012 1.00 14.33 H new ATOM 0 HB2 SER A 12 8.556 0.205 -10.635 1.00 0.55 H new ATOM 0 HB3 SER A 12 7.064 1.106 -10.450 1.00 0.55 H new ATOM 0 HG SER A 12 9.497 1.896 -11.690 1.00 10.45 H new ATOM 192 N HIS A 13 8.538 4.129 -9.210 1.00 14.03 N ATOM 193 CA HIS A 13 8.196 5.523 -8.781 1.00 13.11 C ATOM 194 C HIS A 13 6.668 5.803 -8.702 1.00 74.35 C ATOM 195 O HIS A 13 6.163 6.159 -7.634 1.00 61.40 O ATOM 196 CB HIS A 13 8.867 6.574 -9.705 1.00 21.11 C ATOM 197 CG HIS A 13 8.576 8.006 -9.313 1.00 51.55 C ATOM 198 ND1 HIS A 13 9.138 8.608 -8.211 1.00 25.21 N ATOM 199 CD2 HIS A 13 7.756 8.946 -9.860 1.00 10.55 C ATOM 200 CE1 HIS A 13 8.680 9.835 -8.097 1.00 75.34 C ATOM 201 NE2 HIS A 13 7.849 10.065 -9.081 1.00 62.31 N ATOM 0 H HIS A 13 9.234 4.093 -9.954 1.00 14.03 H new ATOM 0 HA HIS A 13 8.588 5.612 -7.768 1.00 13.11 H new ATOM 0 HB2 HIS A 13 9.946 6.417 -9.696 1.00 21.11 H new ATOM 0 HB3 HIS A 13 8.530 6.412 -10.729 1.00 21.11 H new ATOM 0 HD2 HIS A 13 7.146 8.829 -10.744 1.00 10.55 H new ATOM 0 HE1 HIS A 13 8.946 10.537 -7.320 1.00 75.34 H new ATOM 0 HE2 HIS A 13 7.350 10.940 -9.241 1.00 62.31 H new ATOM 210 N THR A 14 5.950 5.625 -9.829 1.00 53.10 N ATOM 211 CA THR A 14 4.491 5.909 -9.911 1.00 21.43 C ATOM 212 C THR A 14 3.698 5.008 -8.937 1.00 32.23 C ATOM 213 O THR A 14 2.814 5.479 -8.236 1.00 32.40 O ATOM 214 CB THR A 14 3.954 5.716 -11.369 1.00 14.22 C ATOM 215 OG1 THR A 14 4.744 6.494 -12.283 1.00 70.34 O ATOM 216 CG2 THR A 14 2.472 6.122 -11.516 1.00 72.05 C ATOM 0 H THR A 14 6.353 5.285 -10.702 1.00 53.10 H new ATOM 0 HA THR A 14 4.347 6.951 -9.625 1.00 21.43 H new ATOM 0 HB THR A 14 4.031 4.653 -11.598 1.00 14.22 H new ATOM 0 HG1 THR A 14 4.407 6.370 -13.195 1.00 70.34 H new ATOM 0 HG21 THR A 14 2.153 5.968 -12.547 1.00 72.05 H new ATOM 0 HG22 THR A 14 1.860 5.512 -10.851 1.00 72.05 H new ATOM 0 HG23 THR A 14 2.355 7.173 -11.254 1.00 72.05 H new ATOM 224 N GLN A 15 4.102 3.723 -8.872 1.00 34.05 N ATOM 225 CA GLN A 15 3.494 2.697 -7.991 1.00 74.21 C ATOM 226 C GLN A 15 3.600 3.084 -6.489 1.00 30.01 C ATOM 227 O GLN A 15 2.621 2.965 -5.742 1.00 11.11 O ATOM 228 CB GLN A 15 4.190 1.339 -8.262 1.00 13.01 C ATOM 229 CG GLN A 15 3.711 0.167 -7.395 1.00 64.22 C ATOM 230 CD GLN A 15 4.327 -1.164 -7.823 1.00 23.53 C ATOM 231 OE1 GLN A 15 5.388 -1.549 -7.358 1.00 43.22 O ATOM 232 NE2 GLN A 15 3.670 -1.869 -8.719 1.00 14.30 N ATOM 0 H GLN A 15 4.870 3.361 -9.437 1.00 34.05 H new ATOM 0 HA GLN A 15 2.430 2.623 -8.217 1.00 74.21 H new ATOM 0 HB2 GLN A 15 4.042 1.077 -9.310 1.00 13.01 H new ATOM 0 HB3 GLN A 15 5.263 1.464 -8.113 1.00 13.01 H new ATOM 0 HG2 GLN A 15 3.963 0.363 -6.353 1.00 64.22 H new ATOM 0 HG3 GLN A 15 2.625 0.097 -7.452 1.00 64.22 H new ATOM 0 HE21 GLN A 15 2.785 -1.524 -9.091 1.00 14.30 H new ATOM 0 HE22 GLN A 15 4.045 -2.761 -9.041 1.00 14.30 H new ATOM 241 N VAL A 16 4.799 3.553 -6.078 1.00 12.04 N ATOM 242 CA VAL A 16 5.061 4.086 -4.716 1.00 73.11 C ATOM 243 C VAL A 16 4.119 5.277 -4.403 1.00 63.51 C ATOM 244 O VAL A 16 3.581 5.357 -3.302 1.00 10.23 O ATOM 245 CB VAL A 16 6.572 4.540 -4.541 1.00 60.01 C ATOM 246 CG1 VAL A 16 6.849 5.174 -3.154 1.00 0.40 C ATOM 247 CG2 VAL A 16 7.548 3.373 -4.806 1.00 25.44 C ATOM 0 H VAL A 16 5.620 3.574 -6.683 1.00 12.04 H new ATOM 0 HA VAL A 16 4.866 3.277 -4.013 1.00 73.11 H new ATOM 0 HB VAL A 16 6.744 5.313 -5.290 1.00 60.01 H new ATOM 0 HG11 VAL A 16 7.897 5.466 -3.090 1.00 0.40 H new ATOM 0 HG12 VAL A 16 6.219 6.054 -3.024 1.00 0.40 H new ATOM 0 HG13 VAL A 16 6.626 4.449 -2.371 1.00 0.40 H new ATOM 0 HG21 VAL A 16 8.573 3.720 -4.677 1.00 25.44 H new ATOM 0 HG22 VAL A 16 7.348 2.564 -4.103 1.00 25.44 H new ATOM 0 HG23 VAL A 16 7.413 3.010 -5.825 1.00 25.44 H new ATOM 257 N ILE A 17 3.906 6.167 -5.407 1.00 12.34 N ATOM 258 CA ILE A 17 2.996 7.340 -5.278 1.00 4.31 C ATOM 259 C ILE A 17 1.534 6.891 -5.034 1.00 4.44 C ATOM 260 O ILE A 17 0.847 7.475 -4.204 1.00 40.04 O ATOM 261 CB ILE A 17 3.044 8.276 -6.549 1.00 25.22 C ATOM 262 CG1 ILE A 17 4.494 8.787 -6.814 1.00 13.53 C ATOM 263 CG2 ILE A 17 2.046 9.468 -6.430 1.00 41.44 C ATOM 264 CD1 ILE A 17 4.654 9.611 -8.077 1.00 21.23 C ATOM 0 H ILE A 17 4.354 6.095 -6.320 1.00 12.34 H new ATOM 0 HA ILE A 17 3.351 7.908 -4.418 1.00 4.31 H new ATOM 0 HB ILE A 17 2.733 7.676 -7.404 1.00 25.22 H new ATOM 0 HG12 ILE A 17 4.815 9.387 -5.962 1.00 13.53 H new ATOM 0 HG13 ILE A 17 5.163 7.928 -6.869 1.00 13.53 H new ATOM 0 HG21 ILE A 17 2.111 10.087 -7.325 1.00 41.44 H new ATOM 0 HG22 ILE A 17 1.031 9.084 -6.327 1.00 41.44 H new ATOM 0 HG23 ILE A 17 2.298 10.067 -5.555 1.00 41.44 H new ATOM 0 HD11 ILE A 17 5.694 9.923 -8.179 1.00 21.23 H new ATOM 0 HD12 ILE A 17 4.369 9.011 -8.941 1.00 21.23 H new ATOM 0 HD13 ILE A 17 4.015 10.492 -8.020 1.00 21.23 H new ATOM 276 N GLU A 18 1.081 5.837 -5.753 1.00 75.31 N ATOM 277 CA GLU A 18 -0.300 5.292 -5.615 1.00 25.05 C ATOM 278 C GLU A 18 -0.534 4.751 -4.185 1.00 51.31 C ATOM 279 O GLU A 18 -1.593 4.965 -3.578 1.00 3.10 O ATOM 280 CB GLU A 18 -0.571 4.170 -6.659 1.00 72.30 C ATOM 281 CG GLU A 18 -0.145 4.493 -8.107 1.00 22.01 C ATOM 282 CD GLU A 18 -0.699 5.821 -8.642 1.00 21.23 C ATOM 283 OE1 GLU A 18 -1.844 5.837 -9.132 1.00 21.41 O ATOM 284 OE2 GLU A 18 0.004 6.852 -8.569 1.00 74.23 O ATOM 0 H GLU A 18 1.651 5.342 -6.439 1.00 75.31 H new ATOM 0 HA GLU A 18 -0.996 6.109 -5.802 1.00 25.05 H new ATOM 0 HB2 GLU A 18 -0.052 3.267 -6.339 1.00 72.30 H new ATOM 0 HB3 GLU A 18 -1.637 3.943 -6.654 1.00 72.30 H new ATOM 0 HG2 GLU A 18 0.944 4.519 -8.157 1.00 22.01 H new ATOM 0 HG3 GLU A 18 -0.474 3.685 -8.760 1.00 22.01 H new ATOM 291 N LEU A 19 0.494 4.055 -3.671 1.00 53.34 N ATOM 292 CA LEU A 19 0.549 3.577 -2.280 1.00 51.54 C ATOM 293 C LEU A 19 0.596 4.774 -1.279 1.00 5.23 C ATOM 294 O LEU A 19 -0.003 4.706 -0.210 1.00 44.41 O ATOM 295 CB LEU A 19 1.787 2.655 -2.111 1.00 22.21 C ATOM 296 CG LEU A 19 1.800 1.346 -2.972 1.00 42.13 C ATOM 297 CD1 LEU A 19 3.198 0.689 -2.998 1.00 33.11 C ATOM 298 CD2 LEU A 19 0.726 0.345 -2.491 1.00 61.30 C ATOM 0 H LEU A 19 1.319 3.806 -4.216 1.00 53.34 H new ATOM 0 HA LEU A 19 -0.354 3.008 -2.057 1.00 51.54 H new ATOM 0 HB2 LEU A 19 2.679 3.232 -2.353 1.00 22.21 H new ATOM 0 HB3 LEU A 19 1.864 2.374 -1.061 1.00 22.21 H new ATOM 0 HG LEU A 19 1.556 1.634 -3.995 1.00 42.13 H new ATOM 0 HD11 LEU A 19 3.164 -0.215 -3.605 1.00 33.11 H new ATOM 0 HD12 LEU A 19 3.920 1.386 -3.425 1.00 33.11 H new ATOM 0 HD13 LEU A 19 3.498 0.433 -1.982 1.00 33.11 H new ATOM 0 HD21 LEU A 19 0.762 -0.552 -3.109 1.00 61.30 H new ATOM 0 HD22 LEU A 19 0.917 0.077 -1.452 1.00 61.30 H new ATOM 0 HD23 LEU A 19 -0.260 0.802 -2.572 1.00 61.30 H new ATOM 310 N GLU A 20 1.304 5.876 -1.659 1.00 64.13 N ATOM 311 CA GLU A 20 1.418 7.119 -0.836 1.00 40.01 C ATOM 312 C GLU A 20 0.081 7.886 -0.717 1.00 53.44 C ATOM 313 O GLU A 20 -0.154 8.536 0.299 1.00 12.35 O ATOM 314 CB GLU A 20 2.506 8.081 -1.401 1.00 13.14 C ATOM 315 CG GLU A 20 3.960 7.681 -1.095 1.00 1.12 C ATOM 316 CD GLU A 20 4.989 8.681 -1.649 1.00 51.24 C ATOM 317 OE1 GLU A 20 4.962 9.862 -1.234 1.00 1.25 O ATOM 318 OE2 GLU A 20 5.837 8.297 -2.482 1.00 33.31 O ATOM 0 H GLU A 20 1.811 5.929 -2.542 1.00 64.13 H new ATOM 0 HA GLU A 20 1.707 6.783 0.160 1.00 40.01 H new ATOM 0 HB2 GLU A 20 2.384 8.146 -2.482 1.00 13.14 H new ATOM 0 HB3 GLU A 20 2.329 9.079 -1.000 1.00 13.14 H new ATOM 0 HG2 GLU A 20 4.088 7.597 -0.016 1.00 1.12 H new ATOM 0 HG3 GLU A 20 4.156 6.695 -1.517 1.00 1.12 H new ATOM 325 N ARG A 21 -0.747 7.853 -1.785 1.00 2.15 N ATOM 326 CA ARG A 21 -2.116 8.432 -1.768 1.00 21.24 C ATOM 327 C ARG A 21 -2.943 7.791 -0.630 1.00 34.42 C ATOM 328 O ARG A 21 -3.498 8.479 0.232 1.00 52.03 O ATOM 329 CB ARG A 21 -2.845 8.188 -3.125 1.00 60.30 C ATOM 330 CG ARG A 21 -2.091 8.678 -4.375 1.00 21.43 C ATOM 331 CD ARG A 21 -2.800 8.259 -5.677 1.00 62.33 C ATOM 332 NE ARG A 21 -1.969 8.493 -6.871 1.00 62.31 N ATOM 333 CZ ARG A 21 -2.140 9.441 -7.768 1.00 54.21 C ATOM 334 NH1 ARG A 21 -3.051 10.355 -7.627 1.00 42.20 N ATOM 335 NH2 ARG A 21 -1.385 9.458 -8.812 1.00 40.53 N ATOM 0 H ARG A 21 -0.492 7.429 -2.677 1.00 2.15 H new ATOM 0 HA ARG A 21 -2.025 9.506 -1.605 1.00 21.24 H new ATOM 0 HB2 ARG A 21 -3.033 7.120 -3.230 1.00 60.30 H new ATOM 0 HB3 ARG A 21 -3.816 8.681 -3.090 1.00 60.30 H new ATOM 0 HG2 ARG A 21 -2.003 9.764 -4.343 1.00 21.43 H new ATOM 0 HG3 ARG A 21 -1.078 8.276 -4.368 1.00 21.43 H new ATOM 0 HD2 ARG A 21 -3.061 7.202 -5.621 1.00 62.33 H new ATOM 0 HD3 ARG A 21 -3.734 8.813 -5.773 1.00 62.33 H new ATOM 0 HE ARG A 21 -1.184 7.858 -7.017 1.00 62.31 H new ATOM 0 HH11 ARG A 21 -3.656 10.350 -6.806 1.00 42.20 H new ATOM 0 HH12 ARG A 21 -3.162 11.078 -8.338 1.00 42.20 H new ATOM 0 HH21 ARG A 21 -0.667 8.743 -8.934 1.00 40.53 H new ATOM 0 HH22 ARG A 21 -1.505 10.186 -9.516 1.00 40.53 H new ATOM 349 N LYS A 22 -2.958 6.445 -0.648 1.00 24.24 N ATOM 350 CA LYS A 22 -3.668 5.610 0.334 1.00 52.51 C ATOM 351 C LYS A 22 -3.077 5.787 1.757 1.00 64.50 C ATOM 352 O LYS A 22 -3.816 5.882 2.737 1.00 11.05 O ATOM 353 CB LYS A 22 -3.585 4.128 -0.122 1.00 55.14 C ATOM 354 CG LYS A 22 -4.486 3.147 0.657 1.00 13.15 C ATOM 355 CD LYS A 22 -5.991 3.364 0.389 1.00 31.02 C ATOM 356 CE LYS A 22 -6.871 2.337 1.120 1.00 64.03 C ATOM 357 NZ LYS A 22 -8.317 2.557 0.865 1.00 63.00 N ATOM 0 H LYS A 22 -2.468 5.900 -1.358 1.00 24.24 H new ATOM 0 HA LYS A 22 -4.712 5.921 0.383 1.00 52.51 H new ATOM 0 HB2 LYS A 22 -3.847 4.075 -1.179 1.00 55.14 H new ATOM 0 HB3 LYS A 22 -2.551 3.795 -0.033 1.00 55.14 H new ATOM 0 HG2 LYS A 22 -4.219 2.125 0.387 1.00 13.15 H new ATOM 0 HG3 LYS A 22 -4.294 3.256 1.724 1.00 13.15 H new ATOM 0 HD2 LYS A 22 -6.272 4.369 0.704 1.00 31.02 H new ATOM 0 HD3 LYS A 22 -6.179 3.302 -0.683 1.00 31.02 H new ATOM 0 HE2 LYS A 22 -6.596 1.332 0.800 1.00 64.03 H new ATOM 0 HE3 LYS A 22 -6.680 2.394 2.192 1.00 64.03 H new ATOM 0 HZ1 LYS A 22 -8.871 2.180 1.661 1.00 63.00 H new ATOM 0 HZ2 LYS A 22 -8.501 3.576 0.766 1.00 63.00 H new ATOM 0 HZ3 LYS A 22 -8.593 2.069 -0.011 1.00 63.00 H new ATOM 371 N PHE A 23 -1.738 5.876 1.824 1.00 63.41 N ATOM 372 CA PHE A 23 -0.972 6.043 3.078 1.00 73.01 C ATOM 373 C PHE A 23 -1.253 7.414 3.748 1.00 34.14 C ATOM 374 O PHE A 23 -1.333 7.522 4.983 1.00 74.54 O ATOM 375 CB PHE A 23 0.538 5.881 2.767 1.00 23.13 C ATOM 376 CG PHE A 23 1.446 5.946 3.986 1.00 11.52 C ATOM 377 CD1 PHE A 23 1.504 4.878 4.877 1.00 45.14 C ATOM 378 CD2 PHE A 23 2.223 7.076 4.254 1.00 45.45 C ATOM 379 CE1 PHE A 23 2.310 4.933 5.991 1.00 65.10 C ATOM 380 CE2 PHE A 23 3.026 7.131 5.371 1.00 10.25 C ATOM 381 CZ PHE A 23 3.069 6.061 6.238 1.00 1.33 C ATOM 0 H PHE A 23 -1.144 5.834 0.996 1.00 63.41 H new ATOM 0 HA PHE A 23 -1.288 5.278 3.787 1.00 73.01 H new ATOM 0 HB2 PHE A 23 0.692 4.925 2.266 1.00 23.13 H new ATOM 0 HB3 PHE A 23 0.837 6.660 2.066 1.00 23.13 H new ATOM 0 HD1 PHE A 23 0.909 3.996 4.692 1.00 45.14 H new ATOM 0 HD2 PHE A 23 2.193 7.917 3.577 1.00 45.45 H new ATOM 0 HE1 PHE A 23 2.349 4.095 6.672 1.00 65.10 H new ATOM 0 HE2 PHE A 23 3.621 8.011 5.567 1.00 10.25 H new ATOM 0 HZ PHE A 23 3.699 6.104 7.114 1.00 1.33 H new ATOM 391 N SER A 24 -1.369 8.459 2.905 1.00 41.32 N ATOM 392 CA SER A 24 -1.696 9.841 3.331 1.00 4.22 C ATOM 393 C SER A 24 -3.095 9.936 3.962 1.00 1.11 C ATOM 394 O SER A 24 -3.322 10.759 4.851 1.00 24.34 O ATOM 395 CB SER A 24 -1.605 10.803 2.126 1.00 42.01 C ATOM 396 OG SER A 24 -1.917 12.136 2.492 1.00 65.03 O ATOM 0 H SER A 24 -1.237 8.370 1.897 1.00 41.32 H new ATOM 0 HA SER A 24 -0.968 10.127 4.090 1.00 4.22 H new ATOM 0 HB2 SER A 24 -0.599 10.767 1.707 1.00 42.01 H new ATOM 0 HB3 SER A 24 -2.288 10.471 1.344 1.00 42.01 H new ATOM 0 HG SER A 24 -1.848 12.716 1.705 1.00 65.03 H new ATOM 402 N HIS A 25 -4.032 9.102 3.482 1.00 72.31 N ATOM 403 CA HIS A 25 -5.394 9.026 4.048 1.00 31.12 C ATOM 404 C HIS A 25 -5.413 8.175 5.342 1.00 20.42 C ATOM 405 O HIS A 25 -5.965 8.584 6.368 1.00 13.01 O ATOM 406 CB HIS A 25 -6.371 8.430 3.005 1.00 74.21 C ATOM 407 CG HIS A 25 -6.450 9.206 1.711 1.00 40.02 C ATOM 408 ND1 HIS A 25 -6.394 10.584 1.650 1.00 4.02 N ATOM 409 CD2 HIS A 25 -6.577 8.789 0.426 1.00 40.13 C ATOM 410 CE1 HIS A 25 -6.479 10.973 0.399 1.00 43.53 C ATOM 411 NE2 HIS A 25 -6.591 9.910 -0.361 1.00 50.32 N ATOM 0 H HIS A 25 -3.872 8.467 2.700 1.00 72.31 H new ATOM 0 HA HIS A 25 -5.713 10.037 4.301 1.00 31.12 H new ATOM 0 HB2 HIS A 25 -6.067 7.407 2.783 1.00 74.21 H new ATOM 0 HB3 HIS A 25 -7.367 8.379 3.445 1.00 74.21 H new ATOM 0 HD2 HIS A 25 -6.653 7.766 0.088 1.00 40.13 H new ATOM 0 HE1 HIS A 25 -6.460 11.996 0.054 1.00 43.53 H new ATOM 0 HE2 HIS A 25 -6.675 9.917 -1.377 1.00 50.32 H new ATOM 420 N GLN A 26 -4.771 6.997 5.271 1.00 21.10 N ATOM 421 CA GLN A 26 -4.797 5.985 6.342 1.00 72.54 C ATOM 422 C GLN A 26 -3.473 5.176 6.392 1.00 32.22 C ATOM 423 O GLN A 26 -2.921 4.773 5.365 1.00 13.23 O ATOM 424 CB GLN A 26 -6.018 5.045 6.145 1.00 60.12 C ATOM 425 CG GLN A 26 -6.032 4.294 4.803 1.00 43.24 C ATOM 426 CD GLN A 26 -7.305 3.484 4.570 1.00 4.14 C ATOM 427 OE1 GLN A 26 -8.276 3.981 4.015 1.00 73.51 O ATOM 428 NE2 GLN A 26 -7.310 2.243 4.996 1.00 11.03 N ATOM 0 H GLN A 26 -4.215 6.718 4.463 1.00 21.10 H new ATOM 0 HA GLN A 26 -4.896 6.497 7.299 1.00 72.54 H new ATOM 0 HB2 GLN A 26 -6.034 4.316 6.955 1.00 60.12 H new ATOM 0 HB3 GLN A 26 -6.931 5.634 6.227 1.00 60.12 H new ATOM 0 HG2 GLN A 26 -5.915 5.013 3.992 1.00 43.24 H new ATOM 0 HG3 GLN A 26 -5.173 3.625 4.762 1.00 43.24 H new ATOM 0 HE21 GLN A 26 -6.484 1.858 5.455 1.00 11.03 H new ATOM 0 HE22 GLN A 26 -8.139 1.663 4.868 1.00 11.03 H new ATOM 437 N LYS A 27 -2.980 4.964 7.613 1.00 53.33 N ATOM 438 CA LYS A 27 -1.755 4.186 7.884 1.00 55.32 C ATOM 439 C LYS A 27 -2.050 2.670 7.844 1.00 21.31 C ATOM 440 O LYS A 27 -1.293 1.890 7.258 1.00 20.53 O ATOM 441 CB LYS A 27 -1.205 4.586 9.280 1.00 32.14 C ATOM 442 CG LYS A 27 -0.843 6.084 9.413 1.00 51.23 C ATOM 443 CD LYS A 27 0.331 6.498 8.499 1.00 74.44 C ATOM 444 CE LYS A 27 0.486 8.019 8.372 1.00 4.24 C ATOM 445 NZ LYS A 27 -0.706 8.638 7.734 1.00 14.02 N ATOM 0 H LYS A 27 -3.421 5.330 8.457 1.00 53.33 H new ATOM 0 HA LYS A 27 -1.013 4.405 7.116 1.00 55.32 H new ATOM 0 HB2 LYS A 27 -1.948 4.335 10.037 1.00 32.14 H new ATOM 0 HB3 LYS A 27 -0.318 3.989 9.494 1.00 32.14 H new ATOM 0 HG2 LYS A 27 -1.717 6.688 9.170 1.00 51.23 H new ATOM 0 HG3 LYS A 27 -0.585 6.300 10.450 1.00 51.23 H new ATOM 0 HD2 LYS A 27 1.256 6.076 8.892 1.00 74.44 H new ATOM 0 HD3 LYS A 27 0.181 6.070 7.508 1.00 74.44 H new ATOM 0 HE2 LYS A 27 0.638 8.454 9.360 1.00 4.24 H new ATOM 0 HE3 LYS A 27 1.375 8.247 7.783 1.00 4.24 H new ATOM 0 HZ1 LYS A 27 -0.475 9.606 7.433 1.00 14.02 H new ATOM 0 HZ2 LYS A 27 -0.988 8.076 6.906 1.00 14.02 H new ATOM 0 HZ3 LYS A 27 -1.490 8.666 8.417 1.00 14.02 H new ATOM 459 N TYR A 28 -3.159 2.284 8.497 1.00 33.34 N ATOM 460 CA TYR A 28 -3.625 0.882 8.588 1.00 41.10 C ATOM 461 C TYR A 28 -4.626 0.568 7.453 1.00 52.33 C ATOM 462 O TYR A 28 -5.547 1.352 7.202 1.00 1.41 O ATOM 463 CB TYR A 28 -4.303 0.629 9.965 1.00 21.24 C ATOM 464 CG TYR A 28 -3.400 0.890 11.187 1.00 53.11 C ATOM 465 CD1 TYR A 28 -3.250 2.175 11.716 1.00 35.40 C ATOM 466 CD2 TYR A 28 -2.716 -0.148 11.825 1.00 1.24 C ATOM 467 CE1 TYR A 28 -2.454 2.412 12.817 1.00 0.32 C ATOM 468 CE2 TYR A 28 -1.917 0.087 12.929 1.00 44.22 C ATOM 469 CZ TYR A 28 -1.794 1.367 13.421 1.00 21.31 C ATOM 470 OH TYR A 28 -0.999 1.607 14.518 1.00 23.32 O ATOM 0 H TYR A 28 -3.768 2.942 8.984 1.00 33.34 H new ATOM 0 HA TYR A 28 -2.759 0.227 8.487 1.00 41.10 H new ATOM 0 HB2 TYR A 28 -5.186 1.263 10.041 1.00 21.24 H new ATOM 0 HB3 TYR A 28 -4.648 -0.404 10.000 1.00 21.24 H new ATOM 0 HD1 TYR A 28 -3.769 3.001 11.252 1.00 35.40 H new ATOM 0 HD2 TYR A 28 -2.813 -1.155 11.448 1.00 1.24 H new ATOM 0 HE1 TYR A 28 -2.349 3.415 13.204 1.00 0.32 H new ATOM 0 HE2 TYR A 28 -1.392 -0.729 13.403 1.00 44.22 H new ATOM 0 HH TYR A 28 -0.605 0.765 14.827 1.00 23.32 H new ATOM 480 N LEU A 29 -4.428 -0.566 6.755 1.00 22.43 N ATOM 481 CA LEU A 29 -5.366 -1.040 5.702 1.00 30.55 C ATOM 482 C LEU A 29 -6.176 -2.259 6.176 1.00 51.42 C ATOM 483 O LEU A 29 -5.642 -3.131 6.870 1.00 12.04 O ATOM 484 CB LEU A 29 -4.599 -1.437 4.413 1.00 31.13 C ATOM 485 CG LEU A 29 -3.710 -0.342 3.766 1.00 13.11 C ATOM 486 CD1 LEU A 29 -3.099 -0.841 2.443 1.00 41.02 C ATOM 487 CD2 LEU A 29 -4.486 0.973 3.573 1.00 53.32 C ATOM 0 H LEU A 29 -3.625 -1.178 6.897 1.00 22.43 H new ATOM 0 HA LEU A 29 -6.044 -0.213 5.492 1.00 30.55 H new ATOM 0 HB2 LEU A 29 -3.968 -2.295 4.643 1.00 31.13 H new ATOM 0 HB3 LEU A 29 -5.327 -1.766 3.672 1.00 31.13 H new ATOM 0 HG LEU A 29 -2.889 -0.131 4.451 1.00 13.11 H new ATOM 0 HD11 LEU A 29 -2.480 -0.056 2.009 1.00 41.02 H new ATOM 0 HD12 LEU A 29 -2.486 -1.722 2.635 1.00 41.02 H new ATOM 0 HD13 LEU A 29 -3.898 -1.099 1.748 1.00 41.02 H new ATOM 0 HD21 LEU A 29 -3.833 1.717 3.118 1.00 53.32 H new ATOM 0 HD22 LEU A 29 -5.344 0.797 2.924 1.00 53.32 H new ATOM 0 HD23 LEU A 29 -4.832 1.337 4.541 1.00 53.32 H new ATOM 499 N SER A 30 -7.449 -2.327 5.756 1.00 72.52 N ATOM 500 CA SER A 30 -8.282 -3.536 5.912 1.00 24.43 C ATOM 501 C SER A 30 -7.916 -4.554 4.806 1.00 0.14 C ATOM 502 O SER A 30 -7.346 -4.167 3.774 1.00 52.43 O ATOM 503 CB SER A 30 -9.784 -3.171 5.837 1.00 4.33 C ATOM 504 OG SER A 30 -10.126 -2.192 6.807 1.00 55.44 O ATOM 0 H SER A 30 -7.930 -1.551 5.301 1.00 72.52 H new ATOM 0 HA SER A 30 -8.091 -3.982 6.888 1.00 24.43 H new ATOM 0 HB2 SER A 30 -10.020 -2.797 4.841 1.00 4.33 H new ATOM 0 HB3 SER A 30 -10.386 -4.066 5.993 1.00 4.33 H new ATOM 0 HG SER A 30 -9.951 -1.298 6.445 1.00 55.44 H new ATOM 510 N ALA A 31 -8.251 -5.841 5.023 1.00 61.40 N ATOM 511 CA ALA A 31 -7.956 -6.939 4.060 1.00 71.21 C ATOM 512 C ALA A 31 -8.540 -6.688 2.618 1.00 53.34 C ATOM 513 O ALA A 31 -7.796 -6.862 1.639 1.00 31.32 O ATOM 514 CB ALA A 31 -8.417 -8.305 4.625 1.00 63.42 C ATOM 0 H ALA A 31 -8.732 -6.156 5.865 1.00 61.40 H new ATOM 0 HA ALA A 31 -6.873 -6.957 3.940 1.00 71.21 H new ATOM 0 HB1 ALA A 31 -8.191 -9.091 3.905 1.00 63.42 H new ATOM 0 HB2 ALA A 31 -7.894 -8.508 5.559 1.00 63.42 H new ATOM 0 HB3 ALA A 31 -9.491 -8.279 4.809 1.00 63.42 H new ATOM 520 N PRO A 32 -9.851 -6.256 2.439 1.00 43.23 N ATOM 521 CA PRO A 32 -10.388 -5.889 1.092 1.00 62.34 C ATOM 522 C PRO A 32 -9.641 -4.690 0.441 1.00 73.14 C ATOM 523 O PRO A 32 -9.258 -4.775 -0.727 1.00 43.22 O ATOM 524 CB PRO A 32 -11.880 -5.553 1.365 1.00 21.21 C ATOM 525 CG PRO A 32 -11.943 -5.242 2.830 1.00 43.45 C ATOM 526 CD PRO A 32 -10.920 -6.144 3.475 1.00 12.34 C ATOM 0 HA PRO A 32 -10.256 -6.699 0.374 1.00 62.34 H new ATOM 0 HB2 PRO A 32 -12.210 -4.704 0.766 1.00 21.21 H new ATOM 0 HB3 PRO A 32 -12.527 -6.393 1.111 1.00 21.21 H new ATOM 0 HG2 PRO A 32 -11.716 -4.193 3.019 1.00 43.45 H new ATOM 0 HG3 PRO A 32 -12.940 -5.430 3.229 1.00 43.45 H new ATOM 0 HD2 PRO A 32 -10.537 -5.718 4.402 1.00 12.34 H new ATOM 0 HD3 PRO A 32 -11.343 -7.118 3.722 1.00 12.34 H new ATOM 534 N GLU A 33 -9.410 -3.597 1.210 1.00 50.22 N ATOM 535 CA GLU A 33 -8.725 -2.371 0.705 1.00 34.34 C ATOM 536 C GLU A 33 -7.320 -2.677 0.154 1.00 33.24 C ATOM 537 O GLU A 33 -6.938 -2.196 -0.916 1.00 64.41 O ATOM 538 CB GLU A 33 -8.585 -1.315 1.828 1.00 33.11 C ATOM 539 CG GLU A 33 -9.905 -0.842 2.452 1.00 52.13 C ATOM 540 CD GLU A 33 -9.676 0.257 3.499 1.00 74.11 C ATOM 541 OE1 GLU A 33 -9.261 -0.070 4.631 1.00 2.23 O ATOM 542 OE2 GLU A 33 -9.862 1.451 3.179 1.00 62.22 O ATOM 0 H GLU A 33 -9.689 -3.536 2.189 1.00 50.22 H new ATOM 0 HA GLU A 33 -9.347 -1.985 -0.102 1.00 34.34 H new ATOM 0 HB2 GLU A 33 -7.957 -1.729 2.617 1.00 33.11 H new ATOM 0 HB3 GLU A 33 -8.061 -0.448 1.426 1.00 33.11 H new ATOM 0 HG2 GLU A 33 -10.564 -0.467 1.669 1.00 52.13 H new ATOM 0 HG3 GLU A 33 -10.412 -1.688 2.917 1.00 52.13 H new ATOM 549 N ARG A 34 -6.564 -3.482 0.920 1.00 11.13 N ATOM 550 CA ARG A 34 -5.191 -3.877 0.581 1.00 52.34 C ATOM 551 C ARG A 34 -5.149 -4.810 -0.656 1.00 24.10 C ATOM 552 O ARG A 34 -4.240 -4.701 -1.483 1.00 51.52 O ATOM 553 CB ARG A 34 -4.539 -4.553 1.807 1.00 2.53 C ATOM 554 CG ARG A 34 -3.089 -5.022 1.581 1.00 24.43 C ATOM 555 CD ARG A 34 -2.401 -5.452 2.874 1.00 62.35 C ATOM 556 NE ARG A 34 -2.290 -4.337 3.831 1.00 32.42 N ATOM 557 CZ ARG A 34 -2.123 -4.468 5.127 1.00 24.04 C ATOM 558 NH1 ARG A 34 -2.064 -5.637 5.682 1.00 22.01 N ATOM 559 NH2 ARG A 34 -2.025 -3.427 5.870 1.00 44.15 N ATOM 0 H ARG A 34 -6.894 -3.879 1.800 1.00 11.13 H new ATOM 0 HA ARG A 34 -4.627 -2.982 0.318 1.00 52.34 H new ATOM 0 HB2 ARG A 34 -4.555 -3.854 2.643 1.00 2.53 H new ATOM 0 HB3 ARG A 34 -5.144 -5.412 2.097 1.00 2.53 H new ATOM 0 HG2 ARG A 34 -3.086 -5.855 0.878 1.00 24.43 H new ATOM 0 HG3 ARG A 34 -2.518 -4.215 1.121 1.00 24.43 H new ATOM 0 HD2 ARG A 34 -2.961 -6.268 3.330 1.00 62.35 H new ATOM 0 HD3 ARG A 34 -1.407 -5.836 2.646 1.00 62.35 H new ATOM 0 HE ARG A 34 -2.347 -3.389 3.458 1.00 32.42 H new ATOM 0 HH11 ARG A 34 -2.148 -6.478 5.110 1.00 22.01 H new ATOM 0 HH12 ARG A 34 -1.934 -5.717 6.691 1.00 22.01 H new ATOM 0 HH21 ARG A 34 -2.077 -2.497 5.454 1.00 44.15 H new ATOM 0 HH22 ARG A 34 -1.895 -3.529 6.877 1.00 44.15 H new ATOM 573 N ALA A 35 -6.141 -5.719 -0.758 1.00 34.30 N ATOM 574 CA ALA A 35 -6.295 -6.635 -1.912 1.00 34.03 C ATOM 575 C ALA A 35 -6.583 -5.860 -3.223 1.00 25.24 C ATOM 576 O ALA A 35 -5.965 -6.133 -4.257 1.00 60.31 O ATOM 577 CB ALA A 35 -7.408 -7.661 -1.626 1.00 53.22 C ATOM 0 H ALA A 35 -6.859 -5.840 -0.044 1.00 34.30 H new ATOM 0 HA ALA A 35 -5.353 -7.165 -2.051 1.00 34.03 H new ATOM 0 HB1 ALA A 35 -7.514 -8.330 -2.480 1.00 53.22 H new ATOM 0 HB2 ALA A 35 -7.149 -8.241 -0.740 1.00 53.22 H new ATOM 0 HB3 ALA A 35 -8.349 -7.139 -1.455 1.00 53.22 H new ATOM 583 N HIS A 36 -7.514 -4.883 -3.155 1.00 31.45 N ATOM 584 CA HIS A 36 -7.855 -4.006 -4.303 1.00 62.12 C ATOM 585 C HIS A 36 -6.655 -3.115 -4.712 1.00 32.14 C ATOM 586 O HIS A 36 -6.354 -2.992 -5.893 1.00 42.42 O ATOM 587 CB HIS A 36 -9.112 -3.144 -4.002 1.00 62.43 C ATOM 588 CG HIS A 36 -10.413 -3.907 -4.100 1.00 71.13 C ATOM 589 ND1 HIS A 36 -11.061 -4.697 -3.210 1.00 10.52 N flip ATOM 590 CD2 HIS A 36 -11.193 -3.918 -5.236 1.00 22.25 C flip ATOM 591 CE1 HIS A 36 -12.194 -5.159 -3.820 1.00 62.12 C flip ATOM 592 NE2 HIS A 36 -12.249 -4.676 -5.038 1.00 23.14 N flip ATOM 0 H HIS A 36 -8.048 -4.679 -2.310 1.00 31.45 H new ATOM 0 HA HIS A 36 -8.089 -4.654 -5.148 1.00 62.12 H new ATOM 0 HB2 HIS A 36 -9.022 -2.725 -3.000 1.00 62.43 H new ATOM 0 HB3 HIS A 36 -9.141 -2.305 -4.697 1.00 62.43 H new ATOM 0 HD1 HIS A 36 -10.759 -4.908 -2.259 1.00 10.52 H new ATOM 0 HD2 HIS A 36 -10.971 -3.386 -6.149 1.00 22.25 H new ATOM 0 HE1 HIS A 36 -12.925 -5.815 -3.372 1.00 62.12 H new ATOM 601 N LEU A 37 -5.961 -2.542 -3.716 1.00 1.14 N ATOM 602 CA LEU A 37 -4.771 -1.682 -3.942 1.00 22.33 C ATOM 603 C LEU A 37 -3.601 -2.492 -4.581 1.00 12.31 C ATOM 604 O LEU A 37 -2.876 -1.987 -5.451 1.00 74.44 O ATOM 605 CB LEU A 37 -4.331 -1.059 -2.588 1.00 11.24 C ATOM 606 CG LEU A 37 -3.202 0.021 -2.649 1.00 24.44 C ATOM 607 CD1 LEU A 37 -3.636 1.264 -3.462 1.00 12.33 C ATOM 608 CD2 LEU A 37 -2.733 0.407 -1.231 1.00 73.34 C ATOM 0 H LEU A 37 -6.202 -2.657 -2.731 1.00 1.14 H new ATOM 0 HA LEU A 37 -5.035 -0.888 -4.641 1.00 22.33 H new ATOM 0 HB2 LEU A 37 -5.207 -0.611 -2.119 1.00 11.24 H new ATOM 0 HB3 LEU A 37 -3.997 -1.865 -1.935 1.00 11.24 H new ATOM 0 HG LEU A 37 -2.354 -0.419 -3.174 1.00 24.44 H new ATOM 0 HD11 LEU A 37 -2.823 1.990 -3.479 1.00 12.33 H new ATOM 0 HD12 LEU A 37 -3.878 0.965 -4.482 1.00 12.33 H new ATOM 0 HD13 LEU A 37 -4.514 1.714 -2.998 1.00 12.33 H new ATOM 0 HD21 LEU A 37 -1.947 1.160 -1.300 1.00 73.34 H new ATOM 0 HD22 LEU A 37 -3.574 0.811 -0.667 1.00 73.34 H new ATOM 0 HD23 LEU A 37 -2.346 -0.476 -0.723 1.00 73.34 H new ATOM 620 N ALA A 38 -3.474 -3.763 -4.151 1.00 35.41 N ATOM 621 CA ALA A 38 -2.450 -4.707 -4.644 1.00 11.55 C ATOM 622 C ALA A 38 -2.680 -5.068 -6.130 1.00 12.35 C ATOM 623 O ALA A 38 -1.778 -4.919 -6.953 1.00 64.42 O ATOM 624 CB ALA A 38 -2.438 -5.981 -3.774 1.00 21.13 C ATOM 0 H ALA A 38 -4.087 -4.168 -3.443 1.00 35.41 H new ATOM 0 HA ALA A 38 -1.479 -4.218 -4.570 1.00 11.55 H new ATOM 0 HB1 ALA A 38 -1.679 -6.669 -4.147 1.00 21.13 H new ATOM 0 HB2 ALA A 38 -2.210 -5.715 -2.742 1.00 21.13 H new ATOM 0 HB3 ALA A 38 -3.416 -6.461 -3.818 1.00 21.13 H new ATOM 630 N LYS A 39 -3.915 -5.507 -6.462 1.00 71.55 N ATOM 631 CA LYS A 39 -4.271 -5.935 -7.838 1.00 22.01 C ATOM 632 C LYS A 39 -4.227 -4.761 -8.854 1.00 32.31 C ATOM 633 O LYS A 39 -3.907 -4.971 -10.029 1.00 62.04 O ATOM 634 CB LYS A 39 -5.654 -6.650 -7.855 1.00 52.34 C ATOM 635 CG LYS A 39 -6.844 -5.782 -7.400 1.00 60.21 C ATOM 636 CD LYS A 39 -8.180 -6.560 -7.308 1.00 34.12 C ATOM 637 CE LYS A 39 -8.678 -7.045 -8.671 1.00 64.13 C ATOM 638 NZ LYS A 39 -9.960 -7.790 -8.569 1.00 10.51 N ATOM 0 H LYS A 39 -4.685 -5.575 -5.796 1.00 71.55 H new ATOM 0 HA LYS A 39 -3.513 -6.650 -8.158 1.00 22.01 H new ATOM 0 HB2 LYS A 39 -5.849 -7.006 -8.867 1.00 52.34 H new ATOM 0 HB3 LYS A 39 -5.599 -7.529 -7.213 1.00 52.34 H new ATOM 0 HG2 LYS A 39 -6.617 -5.351 -6.425 1.00 60.21 H new ATOM 0 HG3 LYS A 39 -6.964 -4.952 -8.096 1.00 60.21 H new ATOM 0 HD2 LYS A 39 -8.051 -7.417 -6.647 1.00 34.12 H new ATOM 0 HD3 LYS A 39 -8.938 -5.920 -6.856 1.00 34.12 H new ATOM 0 HE2 LYS A 39 -8.809 -6.189 -9.333 1.00 64.13 H new ATOM 0 HE3 LYS A 39 -7.922 -7.686 -9.125 1.00 64.13 H new ATOM 0 HZ1 LYS A 39 -10.258 -8.099 -9.516 1.00 10.51 H new ATOM 0 HZ2 LYS A 39 -9.830 -8.622 -7.958 1.00 10.51 H new ATOM 0 HZ3 LYS A 39 -10.690 -7.171 -8.161 1.00 10.51 H new ATOM 652 N ASN A 40 -4.518 -3.528 -8.383 1.00 12.25 N ATOM 653 CA ASN A 40 -4.392 -2.297 -9.210 1.00 12.24 C ATOM 654 C ASN A 40 -2.925 -2.023 -9.629 1.00 20.45 C ATOM 655 O ASN A 40 -2.682 -1.419 -10.674 1.00 54.12 O ATOM 656 CB ASN A 40 -4.949 -1.049 -8.468 1.00 55.13 C ATOM 657 CG ASN A 40 -6.456 -1.099 -8.225 1.00 23.32 C ATOM 658 OD1 ASN A 40 -7.208 -1.719 -8.971 1.00 50.12 O ATOM 659 ND2 ASN A 40 -6.911 -0.426 -7.192 1.00 31.12 N ATOM 0 H ASN A 40 -4.843 -3.354 -7.432 1.00 12.25 H new ATOM 0 HA ASN A 40 -4.985 -2.476 -10.107 1.00 12.24 H new ATOM 0 HB2 ASN A 40 -4.439 -0.950 -7.510 1.00 55.13 H new ATOM 0 HB3 ASN A 40 -4.713 -0.157 -9.049 1.00 55.13 H new ATOM 0 HD21 ASN A 40 -7.911 -0.410 -6.994 1.00 31.12 H new ATOM 0 HD22 ASN A 40 -6.264 0.081 -6.588 1.00 31.12 H new ATOM 666 N LEU A 41 -1.962 -2.443 -8.794 1.00 34.52 N ATOM 667 CA LEU A 41 -0.514 -2.231 -9.047 1.00 62.23 C ATOM 668 C LEU A 41 0.246 -3.547 -9.349 1.00 1.13 C ATOM 669 O LEU A 41 1.481 -3.553 -9.348 1.00 54.43 O ATOM 670 CB LEU A 41 0.096 -1.521 -7.809 1.00 64.41 C ATOM 671 CG LEU A 41 -0.515 -0.129 -7.472 1.00 31.20 C ATOM 672 CD1 LEU A 41 0.060 0.435 -6.159 1.00 54.21 C ATOM 673 CD2 LEU A 41 -0.323 0.851 -8.652 1.00 13.11 C ATOM 0 H LEU A 41 -2.157 -2.939 -7.924 1.00 34.52 H new ATOM 0 HA LEU A 41 -0.408 -1.614 -9.939 1.00 62.23 H new ATOM 0 HB2 LEU A 41 -0.023 -2.171 -6.942 1.00 64.41 H new ATOM 0 HB3 LEU A 41 1.167 -1.400 -7.971 1.00 64.41 H new ATOM 0 HG LEU A 41 -1.587 -0.257 -7.319 1.00 31.20 H new ATOM 0 HD11 LEU A 41 -0.388 1.407 -5.954 1.00 54.21 H new ATOM 0 HD12 LEU A 41 -0.165 -0.248 -5.340 1.00 54.21 H new ATOM 0 HD13 LEU A 41 1.140 0.546 -6.253 1.00 54.21 H new ATOM 0 HD21 LEU A 41 -0.757 1.818 -8.396 1.00 13.11 H new ATOM 0 HD22 LEU A 41 0.741 0.973 -8.854 1.00 13.11 H new ATOM 0 HD23 LEU A 41 -0.818 0.454 -9.539 1.00 13.11 H new ATOM 685 N LYS A 42 -0.496 -4.653 -9.615 1.00 43.55 N ATOM 686 CA LYS A 42 0.089 -6.010 -9.861 1.00 31.02 C ATOM 687 C LYS A 42 0.937 -6.546 -8.661 1.00 23.24 C ATOM 688 O LYS A 42 1.660 -7.536 -8.803 1.00 32.23 O ATOM 689 CB LYS A 42 0.918 -6.020 -11.185 1.00 53.50 C ATOM 690 CG LYS A 42 0.080 -5.864 -12.481 1.00 3.30 C ATOM 691 CD LYS A 42 -0.778 -7.119 -12.792 1.00 55.40 C ATOM 692 CE LYS A 42 -1.479 -7.056 -14.167 1.00 11.04 C ATOM 693 NZ LYS A 42 -2.469 -5.950 -14.262 1.00 50.21 N ATOM 0 H LYS A 42 -1.515 -4.636 -9.666 1.00 43.55 H new ATOM 0 HA LYS A 42 -0.752 -6.696 -9.964 1.00 31.02 H new ATOM 0 HB2 LYS A 42 1.651 -5.214 -11.144 1.00 53.50 H new ATOM 0 HB3 LYS A 42 1.476 -6.955 -11.240 1.00 53.50 H new ATOM 0 HG2 LYS A 42 -0.573 -4.997 -12.385 1.00 3.30 H new ATOM 0 HG3 LYS A 42 0.748 -5.668 -13.320 1.00 3.30 H new ATOM 0 HD2 LYS A 42 -0.142 -8.003 -12.757 1.00 55.40 H new ATOM 0 HD3 LYS A 42 -1.531 -7.237 -12.013 1.00 55.40 H new ATOM 0 HE2 LYS A 42 -0.728 -6.932 -14.947 1.00 11.04 H new ATOM 0 HE3 LYS A 42 -1.982 -8.004 -14.357 1.00 11.04 H new ATOM 0 HZ1 LYS A 42 -2.907 -5.956 -15.205 1.00 50.21 H new ATOM 0 HZ2 LYS A 42 -3.204 -6.079 -13.538 1.00 50.21 H new ATOM 0 HZ3 LYS A 42 -1.989 -5.040 -14.110 1.00 50.21 H new ATOM 707 N LEU A 43 0.800 -5.907 -7.486 1.00 2.21 N ATOM 708 CA LEU A 43 1.485 -6.316 -6.237 1.00 42.15 C ATOM 709 C LEU A 43 0.682 -7.406 -5.495 1.00 53.01 C ATOM 710 O LEU A 43 -0.412 -7.793 -5.915 1.00 4.35 O ATOM 711 CB LEU A 43 1.683 -5.085 -5.300 1.00 0.42 C ATOM 712 CG LEU A 43 2.602 -3.949 -5.833 1.00 43.13 C ATOM 713 CD1 LEU A 43 2.694 -2.784 -4.820 1.00 21.31 C ATOM 714 CD2 LEU A 43 4.004 -4.487 -6.216 1.00 42.54 C ATOM 0 H LEU A 43 0.207 -5.085 -7.371 1.00 2.21 H new ATOM 0 HA LEU A 43 2.458 -6.725 -6.509 1.00 42.15 H new ATOM 0 HB2 LEU A 43 0.703 -4.659 -5.085 1.00 0.42 H new ATOM 0 HB3 LEU A 43 2.092 -5.439 -4.353 1.00 0.42 H new ATOM 0 HG LEU A 43 2.149 -3.556 -6.743 1.00 43.13 H new ATOM 0 HD11 LEU A 43 3.343 -2.005 -5.220 1.00 21.31 H new ATOM 0 HD12 LEU A 43 1.699 -2.374 -4.646 1.00 21.31 H new ATOM 0 HD13 LEU A 43 3.105 -3.151 -3.879 1.00 21.31 H new ATOM 0 HD21 LEU A 43 4.620 -3.667 -6.584 1.00 42.54 H new ATOM 0 HD22 LEU A 43 4.476 -4.930 -5.339 1.00 42.54 H new ATOM 0 HD23 LEU A 43 3.903 -5.243 -6.994 1.00 42.54 H new ATOM 726 N THR A 44 1.238 -7.887 -4.376 1.00 24.41 N ATOM 727 CA THR A 44 0.535 -8.806 -3.454 1.00 24.31 C ATOM 728 C THR A 44 0.147 -8.051 -2.173 1.00 5.24 C ATOM 729 O THR A 44 0.704 -6.981 -1.880 1.00 53.42 O ATOM 730 CB THR A 44 1.412 -10.044 -3.067 1.00 45.44 C ATOM 731 OG1 THR A 44 2.498 -9.638 -2.215 1.00 50.34 O ATOM 732 CG2 THR A 44 1.977 -10.751 -4.311 1.00 32.13 C ATOM 0 H THR A 44 2.186 -7.654 -4.079 1.00 24.41 H new ATOM 0 HA THR A 44 -0.352 -9.171 -3.972 1.00 24.31 H new ATOM 0 HB THR A 44 0.769 -10.746 -2.536 1.00 45.44 H new ATOM 0 HG1 THR A 44 3.038 -10.421 -1.978 1.00 50.34 H new ATOM 0 HG21 THR A 44 2.580 -11.605 -4.002 1.00 32.13 H new ATOM 0 HG22 THR A 44 1.155 -11.095 -4.938 1.00 32.13 H new ATOM 0 HG23 THR A 44 2.597 -10.054 -4.875 1.00 32.13 H new ATOM 740 N GLU A 45 -0.799 -8.624 -1.410 1.00 63.31 N ATOM 741 CA GLU A 45 -1.207 -8.091 -0.085 1.00 21.31 C ATOM 742 C GLU A 45 -0.005 -8.046 0.896 1.00 52.10 C ATOM 743 O GLU A 45 0.021 -7.221 1.799 1.00 62.11 O ATOM 744 CB GLU A 45 -2.378 -8.922 0.538 1.00 74.15 C ATOM 745 CG GLU A 45 -3.719 -8.886 -0.241 1.00 33.03 C ATOM 746 CD GLU A 45 -3.695 -9.685 -1.562 1.00 34.42 C ATOM 747 OE1 GLU A 45 -3.885 -10.916 -1.524 1.00 3.01 O ATOM 748 OE2 GLU A 45 -3.459 -9.089 -2.634 1.00 54.42 O ATOM 0 H GLU A 45 -1.304 -9.466 -1.686 1.00 63.31 H new ATOM 0 HA GLU A 45 -1.563 -7.074 -0.248 1.00 21.31 H new ATOM 0 HB2 GLU A 45 -2.057 -9.960 0.623 1.00 74.15 H new ATOM 0 HB3 GLU A 45 -2.557 -8.560 1.550 1.00 74.15 H new ATOM 0 HG2 GLU A 45 -4.510 -9.281 0.397 1.00 33.03 H new ATOM 0 HG3 GLU A 45 -3.974 -7.849 -0.459 1.00 33.03 H new ATOM 755 N THR A 46 0.992 -8.928 0.686 1.00 20.32 N ATOM 756 CA THR A 46 2.234 -8.949 1.488 1.00 35.13 C ATOM 757 C THR A 46 3.141 -7.753 1.132 1.00 32.10 C ATOM 758 O THR A 46 3.610 -7.064 2.029 1.00 75.51 O ATOM 759 CB THR A 46 3.016 -10.297 1.317 1.00 33.10 C ATOM 760 OG1 THR A 46 2.198 -11.385 1.783 1.00 70.22 O ATOM 761 CG2 THR A 46 4.356 -10.312 2.082 1.00 43.33 C ATOM 0 H THR A 46 0.961 -9.643 -0.041 1.00 20.32 H new ATOM 0 HA THR A 46 1.941 -8.866 2.535 1.00 35.13 H new ATOM 0 HB THR A 46 3.243 -10.404 0.256 1.00 33.10 H new ATOM 0 HG1 THR A 46 2.684 -12.229 1.675 1.00 70.22 H new ATOM 0 HG21 THR A 46 4.853 -11.270 1.927 1.00 43.33 H new ATOM 0 HG22 THR A 46 4.994 -9.508 1.714 1.00 43.33 H new ATOM 0 HG23 THR A 46 4.169 -10.169 3.146 1.00 43.33 H new ATOM 769 N GLN A 47 3.352 -7.503 -0.176 1.00 33.43 N ATOM 770 CA GLN A 47 4.184 -6.367 -0.667 1.00 63.20 C ATOM 771 C GLN A 47 3.623 -5.007 -0.190 1.00 71.35 C ATOM 772 O GLN A 47 4.378 -4.144 0.259 1.00 64.14 O ATOM 773 CB GLN A 47 4.275 -6.379 -2.221 1.00 30.10 C ATOM 774 CG GLN A 47 5.014 -7.593 -2.810 1.00 22.54 C ATOM 775 CD GLN A 47 5.063 -7.574 -4.337 1.00 52.44 C ATOM 776 OE1 GLN A 47 4.173 -8.085 -5.007 1.00 74.20 O ATOM 777 NE2 GLN A 47 6.093 -6.969 -4.900 1.00 74.05 N ATOM 0 H GLN A 47 2.957 -8.074 -0.923 1.00 33.43 H new ATOM 0 HA GLN A 47 5.183 -6.494 -0.249 1.00 63.20 H new ATOM 0 HB2 GLN A 47 3.266 -6.351 -2.631 1.00 30.10 H new ATOM 0 HB3 GLN A 47 4.778 -5.470 -2.549 1.00 30.10 H new ATOM 0 HG2 GLN A 47 6.031 -7.618 -2.419 1.00 22.54 H new ATOM 0 HG3 GLN A 47 4.522 -8.508 -2.478 1.00 22.54 H new ATOM 0 HE21 GLN A 47 6.820 -6.552 -4.318 1.00 74.05 H new ATOM 0 HE22 GLN A 47 6.162 -6.919 -5.916 1.00 74.05 H new ATOM 786 N VAL A 48 2.292 -4.849 -0.298 1.00 30.13 N ATOM 787 CA VAL A 48 1.578 -3.645 0.179 1.00 14.43 C ATOM 788 C VAL A 48 1.666 -3.514 1.733 1.00 22.11 C ATOM 789 O VAL A 48 1.896 -2.422 2.248 1.00 12.43 O ATOM 790 CB VAL A 48 0.075 -3.657 -0.296 1.00 10.24 C ATOM 791 CG1 VAL A 48 -0.711 -2.431 0.223 1.00 64.32 C ATOM 792 CG2 VAL A 48 -0.010 -3.752 -1.839 1.00 5.53 C ATOM 0 H VAL A 48 1.680 -5.549 -0.717 1.00 30.13 H new ATOM 0 HA VAL A 48 2.067 -2.775 -0.259 1.00 14.43 H new ATOM 0 HB VAL A 48 -0.392 -4.543 0.135 1.00 10.24 H new ATOM 0 HG11 VAL A 48 -1.741 -2.483 -0.130 1.00 64.32 H new ATOM 0 HG12 VAL A 48 -0.701 -2.427 1.313 1.00 64.32 H new ATOM 0 HG13 VAL A 48 -0.246 -1.517 -0.148 1.00 64.32 H new ATOM 0 HG21 VAL A 48 -1.056 -3.759 -2.146 1.00 5.53 H new ATOM 0 HG22 VAL A 48 0.493 -2.894 -2.285 1.00 5.53 H new ATOM 0 HG23 VAL A 48 0.473 -4.670 -2.174 1.00 5.53 H new ATOM 802 N LYS A 49 1.509 -4.647 2.455 1.00 21.55 N ATOM 803 CA LYS A 49 1.635 -4.694 3.942 1.00 55.51 C ATOM 804 C LYS A 49 3.058 -4.269 4.399 1.00 11.41 C ATOM 805 O LYS A 49 3.201 -3.490 5.348 1.00 15.12 O ATOM 806 CB LYS A 49 1.267 -6.127 4.446 1.00 63.15 C ATOM 807 CG LYS A 49 1.262 -6.362 5.990 1.00 1.44 C ATOM 808 CD LYS A 49 2.637 -6.761 6.587 1.00 50.12 C ATOM 809 CE LYS A 49 3.181 -8.067 5.984 1.00 60.44 C ATOM 810 NZ LYS A 49 4.501 -8.440 6.556 1.00 0.30 N ATOM 0 H LYS A 49 1.293 -5.551 2.034 1.00 21.55 H new ATOM 0 HA LYS A 49 0.940 -3.980 4.384 1.00 55.51 H new ATOM 0 HB2 LYS A 49 0.277 -6.376 4.063 1.00 63.15 H new ATOM 0 HB3 LYS A 49 1.968 -6.832 3.999 1.00 63.15 H new ATOM 0 HG2 LYS A 49 0.917 -5.452 6.482 1.00 1.44 H new ATOM 0 HG3 LYS A 49 0.539 -7.144 6.223 1.00 1.44 H new ATOM 0 HD2 LYS A 49 3.353 -5.958 6.413 1.00 50.12 H new ATOM 0 HD3 LYS A 49 2.542 -6.874 7.667 1.00 50.12 H new ATOM 0 HE2 LYS A 49 2.469 -8.872 6.162 1.00 60.44 H new ATOM 0 HE3 LYS A 49 3.273 -7.956 4.904 1.00 60.44 H new ATOM 0 HZ1 LYS A 49 4.830 -9.326 6.121 1.00 0.30 H new ATOM 0 HZ2 LYS A 49 5.189 -7.684 6.364 1.00 0.30 H new ATOM 0 HZ3 LYS A 49 4.409 -8.572 7.584 1.00 0.30 H new ATOM 824 N ILE A 50 4.089 -4.787 3.699 1.00 15.20 N ATOM 825 CA ILE A 50 5.508 -4.487 3.985 1.00 52.13 C ATOM 826 C ILE A 50 5.811 -2.996 3.726 1.00 51.42 C ATOM 827 O ILE A 50 6.391 -2.331 4.584 1.00 43.45 O ATOM 828 CB ILE A 50 6.485 -5.404 3.139 1.00 14.41 C ATOM 829 CG1 ILE A 50 6.331 -6.905 3.554 1.00 20.11 C ATOM 830 CG2 ILE A 50 7.963 -4.949 3.269 1.00 61.43 C ATOM 831 CD1 ILE A 50 7.198 -7.880 2.771 1.00 54.54 C ATOM 0 H ILE A 50 3.960 -5.428 2.916 1.00 15.20 H new ATOM 0 HA ILE A 50 5.681 -4.704 5.039 1.00 52.13 H new ATOM 0 HB ILE A 50 6.203 -5.300 2.091 1.00 14.41 H new ATOM 0 HG12 ILE A 50 6.569 -7.000 4.613 1.00 20.11 H new ATOM 0 HG13 ILE A 50 5.287 -7.194 3.435 1.00 20.11 H new ATOM 0 HG21 ILE A 50 8.599 -5.604 2.674 1.00 61.43 H new ATOM 0 HG22 ILE A 50 8.061 -3.924 2.911 1.00 61.43 H new ATOM 0 HG23 ILE A 50 8.268 -4.999 4.314 1.00 61.43 H new ATOM 0 HD11 ILE A 50 7.021 -8.894 3.130 1.00 54.54 H new ATOM 0 HD12 ILE A 50 6.946 -7.821 1.712 1.00 54.54 H new ATOM 0 HD13 ILE A 50 8.249 -7.624 2.909 1.00 54.54 H new ATOM 843 N TRP A 51 5.375 -2.488 2.551 1.00 73.41 N ATOM 844 CA TRP A 51 5.548 -1.073 2.158 1.00 13.32 C ATOM 845 C TRP A 51 4.973 -0.144 3.254 1.00 13.24 C ATOM 846 O TRP A 51 5.699 0.659 3.838 1.00 11.42 O ATOM 847 CB TRP A 51 4.862 -0.805 0.784 1.00 14.21 C ATOM 848 CG TRP A 51 5.189 0.548 0.164 1.00 3.33 C ATOM 849 CD1 TRP A 51 6.166 0.818 -0.758 1.00 0.22 C ATOM 850 CD2 TRP A 51 4.540 1.807 0.424 1.00 74.04 C ATOM 851 NE1 TRP A 51 6.154 2.152 -1.085 1.00 13.11 N ATOM 852 CE2 TRP A 51 5.170 2.778 -0.370 1.00 3.44 C ATOM 853 CE3 TRP A 51 3.491 2.202 1.254 1.00 25.43 C ATOM 854 CZ2 TRP A 51 4.780 4.114 -0.353 1.00 74.10 C ATOM 855 CZ3 TRP A 51 3.106 3.522 1.272 1.00 75.23 C ATOM 856 CH2 TRP A 51 3.749 4.467 0.472 1.00 12.20 C ATOM 0 H TRP A 51 4.893 -3.049 1.849 1.00 73.41 H new ATOM 0 HA TRP A 51 6.612 -0.861 2.052 1.00 13.32 H new ATOM 0 HB2 TRP A 51 5.156 -1.590 0.087 1.00 14.21 H new ATOM 0 HB3 TRP A 51 3.782 -0.880 0.911 1.00 14.21 H new ATOM 0 HD1 TRP A 51 6.847 0.087 -1.168 1.00 0.22 H new ATOM 0 HE1 TRP A 51 6.778 2.603 -1.753 1.00 13.11 H new ATOM 0 HE3 TRP A 51 2.986 1.478 1.876 1.00 25.43 H new ATOM 0 HZ2 TRP A 51 5.276 4.848 -0.971 1.00 74.10 H new ATOM 0 HZ3 TRP A 51 2.295 3.831 1.914 1.00 75.23 H new ATOM 0 HH2 TRP A 51 3.426 5.497 0.505 1.00 12.20 H new ATOM 867 N PHE A 52 3.668 -0.323 3.554 1.00 72.32 N ATOM 868 CA PHE A 52 2.949 0.452 4.591 1.00 34.33 C ATOM 869 C PHE A 52 3.579 0.305 5.998 1.00 53.14 C ATOM 870 O PHE A 52 3.559 1.261 6.767 1.00 51.20 O ATOM 871 CB PHE A 52 1.437 0.068 4.617 1.00 33.04 C ATOM 872 CG PHE A 52 0.599 0.778 3.543 1.00 2.02 C ATOM 873 CD1 PHE A 52 0.707 0.435 2.197 1.00 74.34 C ATOM 874 CD2 PHE A 52 -0.281 1.809 3.884 1.00 62.34 C ATOM 875 CE1 PHE A 52 -0.027 1.093 1.230 1.00 13.44 C ATOM 876 CE2 PHE A 52 -1.019 2.461 2.915 1.00 74.41 C ATOM 877 CZ PHE A 52 -0.889 2.104 1.590 1.00 51.42 C ATOM 0 H PHE A 52 3.081 -1.011 3.083 1.00 72.32 H new ATOM 0 HA PHE A 52 3.042 1.503 4.317 1.00 34.33 H new ATOM 0 HB2 PHE A 52 1.343 -1.010 4.484 1.00 33.04 H new ATOM 0 HB3 PHE A 52 1.028 0.305 5.599 1.00 33.04 H new ATOM 0 HD1 PHE A 52 1.377 -0.360 1.905 1.00 74.34 H new ATOM 0 HD2 PHE A 52 -0.385 2.100 4.919 1.00 62.34 H new ATOM 0 HE1 PHE A 52 0.075 0.814 0.192 1.00 13.44 H new ATOM 0 HE2 PHE A 52 -1.699 3.252 3.196 1.00 74.41 H new ATOM 0 HZ PHE A 52 -1.464 2.618 0.834 1.00 51.42 H new ATOM 887 N GLN A 53 4.138 -0.881 6.328 1.00 64.11 N ATOM 888 CA GLN A 53 4.767 -1.116 7.655 1.00 4.53 C ATOM 889 C GLN A 53 6.087 -0.329 7.816 1.00 44.01 C ATOM 890 O GLN A 53 6.283 0.355 8.825 1.00 51.23 O ATOM 891 CB GLN A 53 4.996 -2.628 7.917 1.00 72.53 C ATOM 892 CG GLN A 53 5.543 -2.940 9.332 1.00 1.05 C ATOM 893 CD GLN A 53 5.610 -4.432 9.688 1.00 32.35 C ATOM 894 OE1 GLN A 53 4.670 -5.227 9.208 1.00 1.51 O flip ATOM 895 NE2 GLN A 53 6.485 -4.863 10.422 1.00 44.12 N flip ATOM 0 H GLN A 53 4.168 -1.686 5.702 1.00 64.11 H new ATOM 0 HA GLN A 53 4.067 -0.745 8.404 1.00 4.53 H new ATOM 0 HB2 GLN A 53 4.054 -3.159 7.776 1.00 72.53 H new ATOM 0 HB3 GLN A 53 5.694 -3.015 7.174 1.00 72.53 H new ATOM 0 HG2 GLN A 53 6.543 -2.516 9.420 1.00 1.05 H new ATOM 0 HG3 GLN A 53 4.916 -2.434 10.067 1.00 1.05 H new ATOM 0 HE21 GLN A 53 7.203 -4.235 10.783 1.00 44.12 H new ATOM 0 HE22 GLN A 53 6.498 -5.851 10.674 1.00 44.12 H new ATOM 904 N ASN A 54 6.979 -0.433 6.810 1.00 14.34 N ATOM 905 CA ASN A 54 8.234 0.356 6.757 1.00 24.13 C ATOM 906 C ASN A 54 7.958 1.873 6.727 1.00 4.22 C ATOM 907 O ASN A 54 8.685 2.649 7.338 1.00 33.53 O ATOM 908 CB ASN A 54 9.082 -0.027 5.523 1.00 23.01 C ATOM 909 CG ASN A 54 9.735 -1.399 5.643 1.00 34.00 C ATOM 910 OD1 ASN A 54 10.762 -1.550 6.291 1.00 74.12 O ATOM 911 ND2 ASN A 54 9.192 -2.393 4.984 1.00 25.42 N ATOM 0 H ASN A 54 6.855 -1.060 6.015 1.00 14.34 H new ATOM 0 HA ASN A 54 8.787 0.119 7.666 1.00 24.13 H new ATOM 0 HB2 ASN A 54 8.449 -0.010 4.636 1.00 23.01 H new ATOM 0 HB3 ASN A 54 9.857 0.725 5.376 1.00 23.01 H new ATOM 0 HD21 ASN A 54 9.626 -3.316 5.005 1.00 25.42 H new ATOM 0 HD22 ASN A 54 8.336 -2.244 4.451 1.00 25.42 H new ATOM 918 N ARG A 55 6.917 2.273 5.980 1.00 63.25 N ATOM 919 CA ARG A 55 6.492 3.683 5.879 1.00 32.22 C ATOM 920 C ARG A 55 5.912 4.212 7.216 1.00 42.13 C ATOM 921 O ARG A 55 6.137 5.370 7.565 1.00 5.10 O ATOM 922 CB ARG A 55 5.494 3.884 4.695 1.00 54.32 C ATOM 923 CG ARG A 55 6.120 4.355 3.358 1.00 12.01 C ATOM 924 CD ARG A 55 6.963 3.295 2.629 1.00 52.23 C ATOM 925 NE ARG A 55 8.224 2.964 3.299 1.00 43.14 N ATOM 926 CZ ARG A 55 9.419 3.260 2.851 1.00 51.13 C ATOM 927 NH1 ARG A 55 9.589 3.964 1.770 1.00 34.43 N ATOM 928 NH2 ARG A 55 10.446 2.846 3.486 1.00 60.23 N ATOM 0 H ARG A 55 6.346 1.632 5.429 1.00 63.25 H new ATOM 0 HA ARG A 55 7.381 4.278 5.668 1.00 32.22 H new ATOM 0 HB2 ARG A 55 4.974 2.942 4.519 1.00 54.32 H new ATOM 0 HB3 ARG A 55 4.742 4.612 4.998 1.00 54.32 H new ATOM 0 HG2 ARG A 55 5.320 4.681 2.694 1.00 12.01 H new ATOM 0 HG3 ARG A 55 6.747 5.225 3.554 1.00 12.01 H new ATOM 0 HD2 ARG A 55 6.371 2.386 2.524 1.00 52.23 H new ATOM 0 HD3 ARG A 55 7.182 3.651 1.622 1.00 52.23 H new ATOM 0 HE ARG A 55 8.166 2.463 4.186 1.00 43.14 H new ATOM 0 HH11 ARG A 55 8.780 4.301 1.248 1.00 34.43 H new ATOM 0 HH12 ARG A 55 10.531 4.179 1.445 1.00 34.43 H new ATOM 0 HH21 ARG A 55 10.332 2.290 4.334 1.00 60.23 H new ATOM 0 HH22 ARG A 55 11.381 3.071 3.146 1.00 60.23 H new ATOM 942 N ARG A 56 5.186 3.359 7.973 1.00 14.30 N ATOM 943 CA ARG A 56 4.683 3.724 9.327 1.00 31.43 C ATOM 944 C ARG A 56 5.854 3.807 10.330 1.00 74.40 C ATOM 945 O ARG A 56 5.820 4.595 11.277 1.00 33.03 O ATOM 946 CB ARG A 56 3.612 2.707 9.810 1.00 73.05 C ATOM 947 CG ARG A 56 2.237 2.859 9.131 1.00 71.22 C ATOM 948 CD ARG A 56 1.246 1.750 9.530 1.00 22.04 C ATOM 949 NE ARG A 56 1.613 0.440 8.960 1.00 41.43 N ATOM 950 CZ ARG A 56 1.703 -0.691 9.630 1.00 1.31 C ATOM 951 NH1 ARG A 56 1.613 -0.726 10.924 1.00 41.30 N ATOM 952 NH2 ARG A 56 1.889 -1.791 8.988 1.00 72.10 N ATOM 0 H ARG A 56 4.934 2.416 7.676 1.00 14.30 H new ATOM 0 HA ARG A 56 4.211 4.705 9.267 1.00 31.43 H new ATOM 0 HB2 ARG A 56 3.982 1.697 9.632 1.00 73.05 H new ATOM 0 HB3 ARG A 56 3.486 2.815 10.887 1.00 73.05 H new ATOM 0 HG2 ARG A 56 1.814 3.829 9.392 1.00 71.22 H new ATOM 0 HG3 ARG A 56 2.369 2.850 8.049 1.00 71.22 H new ATOM 0 HD2 ARG A 56 1.208 1.673 10.617 1.00 22.04 H new ATOM 0 HD3 ARG A 56 0.245 2.022 9.195 1.00 22.04 H new ATOM 0 HE ARG A 56 1.815 0.407 7.961 1.00 41.43 H new ATOM 0 HH11 ARG A 56 1.469 0.137 11.449 1.00 41.30 H new ATOM 0 HH12 ARG A 56 1.686 -1.616 11.416 1.00 41.30 H new ATOM 0 HH21 ARG A 56 1.965 -1.781 7.971 1.00 72.10 H new ATOM 0 HH22 ARG A 56 1.960 -2.672 9.496 1.00 72.10 H new ATOM 966 N TYR A 57 6.884 2.989 10.094 1.00 2.31 N ATOM 967 CA TYR A 57 8.144 3.032 10.857 1.00 50.40 C ATOM 968 C TYR A 57 9.009 4.254 10.427 1.00 60.32 C ATOM 969 O TYR A 57 9.826 4.754 11.197 1.00 1.41 O ATOM 970 CB TYR A 57 8.912 1.702 10.648 1.00 73.35 C ATOM 971 CG TYR A 57 10.134 1.518 11.563 1.00 63.45 C ATOM 972 CD1 TYR A 57 9.975 1.153 12.902 1.00 25.33 C ATOM 973 CD2 TYR A 57 11.439 1.712 11.095 1.00 34.52 C ATOM 974 CE1 TYR A 57 11.063 0.982 13.735 1.00 42.20 C ATOM 975 CE2 TYR A 57 12.529 1.542 11.928 1.00 34.44 C ATOM 976 CZ TYR A 57 12.335 1.181 13.247 1.00 61.02 C ATOM 977 OH TYR A 57 13.419 1.007 14.082 1.00 11.12 O ATOM 0 H TYR A 57 6.872 2.274 9.367 1.00 2.31 H new ATOM 0 HA TYR A 57 7.920 3.149 11.917 1.00 50.40 H new ATOM 0 HB2 TYR A 57 8.225 0.872 10.810 1.00 73.35 H new ATOM 0 HB3 TYR A 57 9.240 1.646 9.610 1.00 73.35 H new ATOM 0 HD1 TYR A 57 8.980 1.001 13.294 1.00 25.33 H new ATOM 0 HD2 TYR A 57 11.597 1.999 10.066 1.00 34.52 H new ATOM 0 HE1 TYR A 57 10.917 0.693 14.765 1.00 42.20 H new ATOM 0 HE2 TYR A 57 13.529 1.691 11.549 1.00 34.44 H new ATOM 0 HH TYR A 57 14.246 1.184 13.586 1.00 11.12 H new ATOM 987 N LYS A 58 8.817 4.709 9.173 1.00 50.14 N ATOM 988 CA LYS A 58 9.514 5.889 8.604 1.00 51.20 C ATOM 989 C LYS A 58 8.736 7.220 8.798 1.00 24.02 C ATOM 990 O LYS A 58 9.239 8.281 8.415 1.00 10.24 O ATOM 991 CB LYS A 58 9.912 5.648 7.114 1.00 12.33 C ATOM 992 CG LYS A 58 11.347 5.088 6.941 1.00 51.21 C ATOM 993 CD LYS A 58 11.770 4.933 5.465 1.00 71.45 C ATOM 994 CE LYS A 58 13.290 4.749 5.283 1.00 21.25 C ATOM 995 NZ LYS A 58 13.808 3.534 5.964 1.00 25.32 N ATOM 0 H LYS A 58 8.170 4.268 8.519 1.00 50.14 H new ATOM 0 HA LYS A 58 10.433 6.009 9.177 1.00 51.20 H new ATOM 0 HB2 LYS A 58 9.203 4.953 6.664 1.00 12.33 H new ATOM 0 HB3 LYS A 58 9.828 6.587 6.567 1.00 12.33 H new ATOM 0 HG2 LYS A 58 12.051 5.750 7.445 1.00 51.21 H new ATOM 0 HG3 LYS A 58 11.413 4.118 7.434 1.00 51.21 H new ATOM 0 HD2 LYS A 58 11.253 4.076 5.034 1.00 71.45 H new ATOM 0 HD3 LYS A 58 11.448 5.813 4.908 1.00 71.45 H new ATOM 0 HE2 LYS A 58 13.519 4.689 4.219 1.00 21.25 H new ATOM 0 HE3 LYS A 58 13.807 5.626 5.672 1.00 21.25 H new ATOM 0 HZ1 LYS A 58 14.834 3.460 5.809 1.00 25.32 H new ATOM 0 HZ2 LYS A 58 13.616 3.599 6.984 1.00 25.32 H new ATOM 0 HZ3 LYS A 58 13.337 2.691 5.576 1.00 25.32 H new ATOM 1009 N THR A 59 7.498 7.174 9.351 1.00 63.14 N ATOM 1010 CA THR A 59 6.790 8.420 9.782 1.00 12.41 C ATOM 1011 C THR A 59 7.586 9.141 10.898 1.00 15.44 C ATOM 1012 O THR A 59 8.428 8.516 11.552 1.00 61.32 O ATOM 1013 CB THR A 59 5.339 8.171 10.306 1.00 41.14 C ATOM 1014 OG1 THR A 59 5.364 7.353 11.484 1.00 73.35 O ATOM 1015 CG2 THR A 59 4.441 7.516 9.250 1.00 22.45 C ATOM 0 H THR A 59 6.974 6.313 9.509 1.00 63.14 H new ATOM 0 HA THR A 59 6.722 9.035 8.885 1.00 12.41 H new ATOM 0 HB THR A 59 4.919 9.149 10.543 1.00 41.14 H new ATOM 0 HG1 THR A 59 5.549 6.424 11.233 1.00 73.35 H new ATOM 0 HG21 THR A 59 3.444 7.364 9.664 1.00 22.45 H new ATOM 0 HG22 THR A 59 4.376 8.163 8.375 1.00 22.45 H new ATOM 0 HG23 THR A 59 4.863 6.554 8.959 1.00 22.45 H new ATOM 1023 N LYS A 60 7.297 10.444 11.117 1.00 41.05 N ATOM 1024 CA LYS A 60 8.020 11.287 12.106 1.00 34.52 C ATOM 1025 C LYS A 60 8.088 10.624 13.516 1.00 44.40 C ATOM 1026 O LYS A 60 7.064 10.252 14.090 1.00 21.23 O ATOM 1027 CB LYS A 60 7.373 12.700 12.185 1.00 43.35 C ATOM 1028 CG LYS A 60 5.870 12.711 12.564 1.00 60.40 C ATOM 1029 CD LYS A 60 5.311 14.139 12.770 1.00 22.11 C ATOM 1030 CE LYS A 60 5.374 15.008 11.504 1.00 11.24 C ATOM 1031 NZ LYS A 60 4.980 16.412 11.789 1.00 60.33 N ATOM 0 H LYS A 60 6.560 10.942 10.617 1.00 41.05 H new ATOM 0 HA LYS A 60 9.048 11.388 11.759 1.00 34.52 H new ATOM 0 HB2 LYS A 60 7.921 13.294 12.916 1.00 43.35 H new ATOM 0 HB3 LYS A 60 7.493 13.193 11.220 1.00 43.35 H new ATOM 0 HG2 LYS A 60 5.299 12.213 11.780 1.00 60.40 H new ATOM 0 HG3 LYS A 60 5.727 12.135 13.478 1.00 60.40 H new ATOM 0 HD2 LYS A 60 4.276 14.071 13.104 1.00 22.11 H new ATOM 0 HD3 LYS A 60 5.871 14.629 13.566 1.00 22.11 H new ATOM 0 HE2 LYS A 60 6.385 14.988 11.097 1.00 11.24 H new ATOM 0 HE3 LYS A 60 4.715 14.591 10.742 1.00 11.24 H new ATOM 0 HZ1 LYS A 60 5.033 16.972 10.914 1.00 60.33 H new ATOM 0 HZ2 LYS A 60 4.006 16.432 12.154 1.00 60.33 H new ATOM 0 HZ3 LYS A 60 5.624 16.816 12.498 1.00 60.33 H new ATOM 1045 N ARG A 61 9.315 10.442 14.035 1.00 13.51 N ATOM 1046 CA ARG A 61 9.573 9.752 15.324 1.00 24.00 C ATOM 1047 C ARG A 61 10.487 10.595 16.236 1.00 22.35 C ATOM 1048 O ARG A 61 11.313 11.382 15.758 1.00 41.31 O ATOM 1049 CB ARG A 61 10.234 8.366 15.069 1.00 73.00 C ATOM 1050 CG ARG A 61 9.293 7.285 14.489 1.00 23.32 C ATOM 1051 CD ARG A 61 10.055 6.044 13.991 1.00 44.54 C ATOM 1052 NE ARG A 61 10.900 5.424 15.027 1.00 53.03 N ATOM 1053 CZ ARG A 61 12.042 4.793 14.807 1.00 70.23 C ATOM 1054 NH1 ARG A 61 12.561 4.719 13.612 1.00 65.04 N ATOM 1055 NH2 ARG A 61 12.680 4.257 15.794 1.00 22.35 N ATOM 0 H ARG A 61 10.164 10.769 13.574 1.00 13.51 H new ATOM 0 HA ARG A 61 8.615 9.614 15.825 1.00 24.00 H new ATOM 0 HB2 ARG A 61 11.071 8.501 14.385 1.00 73.00 H new ATOM 0 HB3 ARG A 61 10.646 8.000 16.009 1.00 73.00 H new ATOM 0 HG2 ARG A 61 8.576 6.984 15.253 1.00 23.32 H new ATOM 0 HG3 ARG A 61 8.721 7.711 13.665 1.00 23.32 H new ATOM 0 HD2 ARG A 61 9.338 5.308 13.628 1.00 44.54 H new ATOM 0 HD3 ARG A 61 10.680 6.326 13.143 1.00 44.54 H new ATOM 0 HE ARG A 61 10.578 5.486 15.993 1.00 53.03 H new ATOM 0 HH11 ARG A 61 12.085 5.153 12.821 1.00 65.04 H new ATOM 0 HH12 ARG A 61 13.443 4.227 13.469 1.00 65.04 H new ATOM 0 HH21 ARG A 61 12.303 4.321 16.740 1.00 22.35 H new ATOM 0 HH22 ARG A 61 13.561 3.770 15.628 1.00 22.35 H new ATOM 1069 N LYS A 62 10.318 10.410 17.556 1.00 43.31 N ATOM 1070 CA LYS A 62 11.220 10.965 18.579 1.00 25.53 C ATOM 1071 C LYS A 62 12.564 10.191 18.557 1.00 45.01 C ATOM 1072 O LYS A 62 12.688 9.113 19.147 1.00 63.13 O ATOM 1073 CB LYS A 62 10.546 10.891 19.982 1.00 32.35 C ATOM 1074 CG LYS A 62 11.413 11.422 21.146 1.00 61.31 C ATOM 1075 CD LYS A 62 10.700 11.315 22.512 1.00 3.14 C ATOM 1076 CE LYS A 62 11.564 11.820 23.675 1.00 72.15 C ATOM 1077 NZ LYS A 62 10.891 11.661 24.994 1.00 30.53 N ATOM 0 H LYS A 62 9.547 9.868 17.946 1.00 43.31 H new ATOM 0 HA LYS A 62 11.423 12.014 18.362 1.00 25.53 H new ATOM 0 HB2 LYS A 62 9.615 11.458 19.953 1.00 32.35 H new ATOM 0 HB3 LYS A 62 10.281 9.854 20.188 1.00 32.35 H new ATOM 0 HG2 LYS A 62 12.348 10.862 21.183 1.00 61.31 H new ATOM 0 HG3 LYS A 62 11.672 12.464 20.956 1.00 61.31 H new ATOM 0 HD2 LYS A 62 9.773 11.888 22.479 1.00 3.14 H new ATOM 0 HD3 LYS A 62 10.426 10.276 22.693 1.00 3.14 H new ATOM 0 HE2 LYS A 62 12.509 11.277 23.685 1.00 72.15 H new ATOM 0 HE3 LYS A 62 11.803 12.872 23.517 1.00 72.15 H new ATOM 0 HZ1 LYS A 62 11.514 12.016 25.747 1.00 30.53 H new ATOM 0 HZ2 LYS A 62 10.002 12.200 24.997 1.00 30.53 H new ATOM 0 HZ3 LYS A 62 10.686 10.655 25.160 1.00 30.53 H new ATOM 1091 N GLN A 63 13.533 10.728 17.804 1.00 74.52 N ATOM 1092 CA GLN A 63 14.873 10.121 17.613 1.00 23.02 C ATOM 1093 C GLN A 63 15.897 11.216 17.224 1.00 72.10 C ATOM 1094 O GLN A 63 15.580 12.411 17.283 1.00 35.21 O ATOM 1095 CB GLN A 63 14.793 8.985 16.540 1.00 23.34 C ATOM 1096 CG GLN A 63 14.193 9.406 15.175 1.00 41.54 C ATOM 1097 CD GLN A 63 14.036 8.239 14.180 1.00 60.40 C ATOM 1098 OE1 GLN A 63 13.065 8.318 13.294 1.00 44.33 O flip ATOM 1099 NE2 GLN A 63 14.790 7.276 14.202 1.00 52.54 N flip ATOM 0 H GLN A 63 13.415 11.607 17.301 1.00 74.52 H new ATOM 0 HA GLN A 63 15.212 9.671 18.546 1.00 23.02 H new ATOM 0 HB2 GLN A 63 15.797 8.595 16.372 1.00 23.34 H new ATOM 0 HB3 GLN A 63 14.196 8.167 16.944 1.00 23.34 H new ATOM 0 HG2 GLN A 63 13.218 9.863 15.342 1.00 41.54 H new ATOM 0 HG3 GLN A 63 14.830 10.169 14.728 1.00 41.54 H new ATOM 0 HE21 GLN A 63 15.538 7.229 14.894 1.00 52.54 H new ATOM 0 HE22 GLN A 63 14.671 6.520 13.528 1.00 52.54 H new ATOM 1108 N LEU A 64 17.134 10.814 16.866 1.00 65.32 N ATOM 1109 CA LEU A 64 18.190 11.764 16.433 1.00 24.11 C ATOM 1110 C LEU A 64 17.884 12.247 14.992 1.00 54.34 C ATOM 1111 O LEU A 64 17.684 13.444 14.753 1.00 34.11 O ATOM 1112 CB LEU A 64 19.603 11.089 16.547 1.00 72.15 C ATOM 1113 CG LEU A 64 20.883 12.017 16.467 1.00 24.44 C ATOM 1114 CD1 LEU A 64 21.219 12.476 15.027 1.00 21.30 C ATOM 1115 CD2 LEU A 64 20.756 13.233 17.424 1.00 55.03 C ATOM 0 H LEU A 64 17.430 9.838 16.867 1.00 65.32 H new ATOM 0 HA LEU A 64 18.200 12.638 17.085 1.00 24.11 H new ATOM 0 HB2 LEU A 64 19.640 10.552 17.495 1.00 72.15 H new ATOM 0 HB3 LEU A 64 19.681 10.344 15.755 1.00 72.15 H new ATOM 0 HG LEU A 64 21.722 11.403 16.795 1.00 24.44 H new ATOM 0 HD11 LEU A 64 22.107 13.108 15.044 1.00 21.30 H new ATOM 0 HD12 LEU A 64 21.407 11.603 14.402 1.00 21.30 H new ATOM 0 HD13 LEU A 64 20.380 13.040 14.620 1.00 21.30 H new ATOM 0 HD21 LEU A 64 21.650 13.852 17.347 1.00 55.03 H new ATOM 0 HD22 LEU A 64 19.882 13.823 17.149 1.00 55.03 H new ATOM 0 HD23 LEU A 64 20.647 12.879 18.449 1.00 55.03 H new ATOM 1127 N SER A 65 17.828 11.292 14.049 1.00 61.52 N ATOM 1128 CA SER A 65 17.527 11.559 12.624 1.00 20.23 C ATOM 1129 C SER A 65 16.177 10.920 12.232 1.00 62.53 C ATOM 1130 O SER A 65 16.089 9.699 12.048 1.00 31.43 O ATOM 1131 CB SER A 65 18.665 11.013 11.725 1.00 63.11 C ATOM 1132 OG SER A 65 19.902 11.632 12.033 1.00 61.42 O ATOM 0 H SER A 65 17.991 10.305 14.251 1.00 61.52 H new ATOM 0 HA SER A 65 17.455 12.637 12.478 1.00 20.23 H new ATOM 0 HB2 SER A 65 18.752 9.935 11.858 1.00 63.11 H new ATOM 0 HB3 SER A 65 18.419 11.186 10.677 1.00 63.11 H new ATOM 0 HG SER A 65 20.603 11.268 11.453 1.00 61.42 H new ATOM 1138 N SER A 66 15.119 11.751 12.154 1.00 42.32 N ATOM 1139 CA SER A 66 13.763 11.297 11.775 1.00 62.45 C ATOM 1140 C SER A 66 13.682 11.028 10.260 1.00 33.12 C ATOM 1141 O SER A 66 13.339 11.915 9.468 1.00 51.31 O ATOM 1142 CB SER A 66 12.700 12.329 12.217 1.00 35.24 C ATOM 1143 OG SER A 66 11.380 11.851 12.014 1.00 1.50 O ATOM 0 H SER A 66 15.178 12.750 12.350 1.00 42.32 H new ATOM 0 HA SER A 66 13.556 10.360 12.292 1.00 62.45 H new ATOM 0 HB2 SER A 66 12.842 12.567 13.271 1.00 35.24 H new ATOM 0 HB3 SER A 66 12.840 13.255 11.660 1.00 35.24 H new ATOM 0 HG SER A 66 10.857 12.528 11.535 1.00 1.50 H new ATOM 1149 N GLU A 67 14.050 9.797 9.877 1.00 61.24 N ATOM 1150 CA GLU A 67 14.123 9.363 8.469 1.00 33.13 C ATOM 1151 C GLU A 67 12.719 9.148 7.865 1.00 2.33 C ATOM 1152 O GLU A 67 11.996 8.244 8.280 1.00 13.33 O ATOM 1153 CB GLU A 67 14.974 8.067 8.368 1.00 23.34 C ATOM 1154 CG GLU A 67 16.449 8.243 8.782 1.00 60.14 C ATOM 1155 CD GLU A 67 17.197 9.268 7.909 1.00 1.30 C ATOM 1156 OE1 GLU A 67 17.363 9.022 6.689 1.00 63.04 O ATOM 1157 OE2 GLU A 67 17.633 10.321 8.422 1.00 4.22 O ATOM 0 H GLU A 67 14.308 9.066 10.540 1.00 61.24 H new ATOM 0 HA GLU A 67 14.601 10.153 7.890 1.00 33.13 H new ATOM 0 HB2 GLU A 67 14.522 7.299 8.996 1.00 23.34 H new ATOM 0 HB3 GLU A 67 14.938 7.702 7.342 1.00 23.34 H new ATOM 0 HG2 GLU A 67 16.494 8.559 9.824 1.00 60.14 H new ATOM 0 HG3 GLU A 67 16.956 7.280 8.719 1.00 60.14 H new ATOM 1164 N LEU A 68 12.352 9.997 6.881 1.00 34.11 N ATOM 1165 CA LEU A 68 11.033 9.945 6.196 1.00 11.33 C ATOM 1166 C LEU A 68 10.904 8.753 5.211 1.00 54.01 C ATOM 1167 O LEU A 68 11.888 8.074 4.927 1.00 43.31 O ATOM 1168 CB LEU A 68 10.726 11.317 5.507 1.00 41.23 C ATOM 1169 CG LEU A 68 11.856 12.004 4.646 1.00 13.23 C ATOM 1170 CD1 LEU A 68 12.281 11.175 3.410 1.00 34.55 C ATOM 1171 CD2 LEU A 68 11.428 13.438 4.234 1.00 43.54 C ATOM 0 H LEU A 68 12.959 10.740 6.536 1.00 34.11 H new ATOM 0 HA LEU A 68 10.277 9.767 6.960 1.00 11.33 H new ATOM 0 HB2 LEU A 68 9.859 11.176 4.862 1.00 41.23 H new ATOM 0 HB3 LEU A 68 10.432 12.020 6.287 1.00 41.23 H new ATOM 0 HG LEU A 68 12.738 12.062 5.284 1.00 13.23 H new ATOM 0 HD11 LEU A 68 13.061 11.708 2.865 1.00 34.55 H new ATOM 0 HD12 LEU A 68 12.662 10.207 3.735 1.00 34.55 H new ATOM 0 HD13 LEU A 68 11.420 11.026 2.758 1.00 34.55 H new ATOM 0 HD21 LEU A 68 12.219 13.897 3.641 1.00 43.54 H new ATOM 0 HD22 LEU A 68 10.513 13.389 3.643 1.00 43.54 H new ATOM 0 HD23 LEU A 68 11.251 14.036 5.128 1.00 43.54 H new ATOM 1183 N GLY A 69 9.674 8.537 4.683 1.00 61.42 N ATOM 1184 CA GLY A 69 9.379 7.412 3.771 1.00 4.44 C ATOM 1185 C GLY A 69 10.099 7.490 2.427 1.00 22.42 C ATOM 1186 O GLY A 69 10.932 6.631 2.093 1.00 70.14 O ATOM 0 H GLY A 69 8.869 9.132 4.877 1.00 61.42 H new ATOM 0 HA2 GLY A 69 9.652 6.479 4.263 1.00 4.44 H new ATOM 0 HA3 GLY A 69 8.304 7.376 3.593 1.00 4.44 H new TER 1190 GLY A 69