USER MOD reduce.3.24.130724 H: found=0, std=0, add=757, rem=0, adj=29 USER MOD reduce.3.24.130724 removed 760 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 102 MET CE :methyl 134:sc= -0.276 (180deg=-1.28!) USER MOD Set 1.2: A 106 GLN : amide:sc= 0.713 K(o=0.44,f=-0.28) USER MOD Set 2.1: A 93 ASN : amide:sc= 0.32 K(o=0.32,f=-8.6!) USER MOD Set 2.2: A 95 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 28 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 39 THR OG1 : rot 180:sc= -0.252 USER MOD Single : A 3 HIS : no HD1:sc= 0.00969 K(o=0.0097,f=-6.2!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -2.52! C(o=-3.1!,f=-2.5!) USER MOD Single : A 23 SER OG : rot 55:sc= 0.885 USER MOD Single : A 31 SER OG : rot -31:sc= 0.0379! USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.353 USER MOD Single : A 36 LYS NZ :NH3+ -161:sc= 1.18 (180deg=0.95) USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 43 SER OG : rot 101:sc= 0.0105 USER MOD Single : A 44 THR OG1 : rot -7:sc= 0.599 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.144 K(o=-0.14,f=-3.1!) USER MOD Single : A 51 THR OG1 : rot -24:sc= -1.1 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -101:sc= 0.839 USER MOD Single : A 57 LYS NZ :NH3+ -169:sc= -0.0225 (180deg=-0.178) USER MOD Single : A 58 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 MET CE :methyl -144:sc= -0.26 (180deg=-1.07) USER MOD Single : A 65 LYS NZ :NH3+ 136:sc= 0.499 (180deg=-0.167) USER MOD Single : A 85 GLN :FLIP amide:sc= -0.239 F(o=-2,f=-0.24) USER MOD Single : A 87 HIS : no HD1:sc=-0.00371 X(o=-0.0037,f=0) USER MOD Single : A 88 MET CE :methyl -135:sc= -1.39 (180deg=-3.19) USER MOD Single : A 90 SER OG : rot -67:sc= 0.756 USER MOD Single : A 92 ASN : amide:sc= 0 K(o=0,f=-2.1!) USER MOD Single : A 97 MET CE :methyl -166:sc= -2.52 (180deg=-4!) USER MOD Single : A 99 ASN :FLIP amide:sc= -0.961 F(o=-2.6!,f=-0.96) USER MOD Single : A 101 LYS NZ :NH3+ -169:sc= 1.23 (180deg=1.13) USER MOD Single : A 103 THR OG1 : rot 61:sc= 1.28 USER MOD Single : A 105 GLN :FLIP amide:sc= -1.31! C(o=-2.2!,f=-1.3!) USER MOD Single : A 109 SER OG : rot 82:sc= 0.0241 USER MOD Single : A 111 TYR OH : rot 150:sc= -1.95! USER MOD ----------------------------------------------------------------- ATOM 28 N HIS A 3 13.560 -2.634 2.745 1.00 0.35 N ATOM 29 CA HIS A 3 13.614 -1.286 2.177 1.00 0.24 C ATOM 30 C HIS A 3 13.727 -1.299 0.650 1.00 0.16 C ATOM 31 O HIS A 3 13.720 -0.253 0.023 1.00 0.19 O ATOM 32 CB HIS A 3 14.772 -0.458 2.759 1.00 0.32 C ATOM 33 CG HIS A 3 14.480 0.221 4.067 1.00 0.71 C ATOM 34 ND1 HIS A 3 14.709 -0.360 5.297 1.00 1.12 N ATOM 35 CD2 HIS A 3 13.988 1.457 4.327 1.00 1.43 C ATOM 36 CE1 HIS A 3 14.368 0.486 6.254 1.00 1.64 C ATOM 37 NE2 HIS A 3 13.928 1.595 5.690 1.00 1.85 N ATOM 0 HA HIS A 3 12.669 -0.818 2.453 1.00 0.24 H new ATOM 0 HB2 HIS A 3 15.634 -1.112 2.892 1.00 0.32 H new ATOM 0 HB3 HIS A 3 15.057 0.301 2.030 1.00 0.32 H new ATOM 0 HD2 HIS A 3 13.697 2.197 3.596 1.00 1.43 H new ATOM 0 HE1 HIS A 3 14.438 0.301 7.316 1.00 1.64 H new ATOM 0 HE2 HIS A 3 13.597 2.421 6.188 1.00 1.85 H new ATOM 46 N SER A 4 13.855 -2.471 0.065 1.00 0.14 N ATOM 47 CA SER A 4 13.923 -2.602 -1.382 1.00 0.13 C ATOM 48 C SER A 4 13.669 -4.050 -1.794 1.00 0.15 C ATOM 49 O SER A 4 14.159 -4.984 -1.152 1.00 0.24 O ATOM 50 CB SER A 4 15.274 -2.109 -1.913 1.00 0.17 C ATOM 51 OG SER A 4 16.355 -2.826 -1.337 1.00 0.95 O ATOM 0 H SER A 4 13.915 -3.355 0.570 1.00 0.14 H new ATOM 0 HA SER A 4 13.146 -1.978 -1.822 1.00 0.13 H new ATOM 0 HB2 SER A 4 15.301 -2.218 -2.997 1.00 0.17 H new ATOM 0 HB3 SER A 4 15.385 -1.046 -1.696 1.00 0.17 H new ATOM 0 HG SER A 4 17.201 -2.488 -1.698 1.00 0.95 H new ATOM 57 N GLY A 5 12.894 -4.227 -2.846 1.00 0.14 N ATOM 58 CA GLY A 5 12.553 -5.545 -3.329 1.00 0.15 C ATOM 59 C GLY A 5 11.695 -5.447 -4.564 1.00 0.15 C ATOM 60 O GLY A 5 10.974 -4.468 -4.733 1.00 0.16 O ATOM 0 H GLY A 5 12.486 -3.464 -3.386 1.00 0.14 H new ATOM 0 HA2 GLY A 5 13.462 -6.103 -3.553 1.00 0.15 H new ATOM 0 HA3 GLY A 5 12.023 -6.098 -2.553 1.00 0.15 H new ATOM 64 N ALA A 6 11.770 -6.435 -5.433 1.00 0.16 N ATOM 65 CA ALA A 6 11.052 -6.372 -6.697 1.00 0.17 C ATOM 66 C ALA A 6 9.553 -6.640 -6.509 1.00 0.21 C ATOM 67 O ALA A 6 9.163 -7.531 -5.751 1.00 0.43 O ATOM 68 CB ALA A 6 11.644 -7.348 -7.700 1.00 0.21 C ATOM 0 H ALA A 6 12.315 -7.286 -5.292 1.00 0.16 H new ATOM 0 HA ALA A 6 11.163 -5.360 -7.087 1.00 0.17 H new ATOM 0 HB1 ALA A 6 11.093 -7.285 -8.638 1.00 0.21 H new ATOM 0 HB2 ALA A 6 12.690 -7.098 -7.877 1.00 0.21 H new ATOM 0 HB3 ALA A 6 11.574 -8.362 -7.306 1.00 0.21 H new ATOM 74 N ALA A 7 8.725 -5.861 -7.201 1.00 0.11 N ATOM 75 CA ALA A 7 7.273 -6.019 -7.142 1.00 0.12 C ATOM 76 C ALA A 7 6.632 -5.638 -8.470 1.00 0.12 C ATOM 77 O ALA A 7 7.203 -4.890 -9.254 1.00 0.13 O ATOM 78 CB ALA A 7 6.679 -5.160 -6.032 1.00 0.12 C ATOM 0 H ALA A 7 9.038 -5.108 -7.814 1.00 0.11 H new ATOM 0 HA ALA A 7 7.065 -7.068 -6.933 1.00 0.12 H new ATOM 0 HB1 ALA A 7 5.598 -5.294 -6.007 1.00 0.12 H new ATOM 0 HB2 ALA A 7 7.104 -5.459 -5.074 1.00 0.12 H new ATOM 0 HB3 ALA A 7 6.910 -4.112 -6.220 1.00 0.12 H new ATOM 84 N ILE A 8 5.444 -6.159 -8.711 1.00 0.15 N ATOM 85 CA ILE A 8 4.655 -5.806 -9.883 1.00 0.19 C ATOM 86 C ILE A 8 3.747 -4.642 -9.540 1.00 0.22 C ATOM 87 O ILE A 8 3.007 -4.693 -8.560 1.00 0.26 O ATOM 88 CB ILE A 8 3.779 -6.986 -10.383 1.00 0.23 C ATOM 89 CG1 ILE A 8 4.617 -8.117 -11.001 1.00 0.26 C ATOM 90 CG2 ILE A 8 2.757 -6.490 -11.392 1.00 0.29 C ATOM 91 CD1 ILE A 8 5.469 -8.880 -10.012 1.00 0.25 C ATOM 0 H ILE A 8 4.995 -6.841 -8.100 1.00 0.15 H new ATOM 0 HA ILE A 8 5.352 -5.543 -10.678 1.00 0.19 H new ATOM 0 HB ILE A 8 3.268 -7.397 -9.512 1.00 0.23 H new ATOM 0 HG12 ILE A 8 3.947 -8.817 -11.500 1.00 0.26 H new ATOM 0 HG13 ILE A 8 5.265 -7.694 -11.769 1.00 0.26 H new ATOM 0 HG21 ILE A 8 2.149 -7.327 -11.735 1.00 0.29 H new ATOM 0 HG22 ILE A 8 2.116 -5.743 -10.923 1.00 0.29 H new ATOM 0 HG23 ILE A 8 3.272 -6.043 -12.242 1.00 0.29 H new ATOM 0 HD11 ILE A 8 6.025 -9.658 -10.535 1.00 0.25 H new ATOM 0 HD12 ILE A 8 6.168 -8.196 -9.530 1.00 0.25 H new ATOM 0 HD13 ILE A 8 4.829 -9.337 -9.257 1.00 0.25 H new ATOM 103 N PHE A 9 3.809 -3.599 -10.340 1.00 0.28 N ATOM 104 CA PHE A 9 2.972 -2.440 -10.130 1.00 0.34 C ATOM 105 C PHE A 9 2.441 -1.938 -11.464 1.00 0.46 C ATOM 106 O PHE A 9 3.215 -1.573 -12.338 1.00 0.52 O ATOM 107 CB PHE A 9 3.761 -1.351 -9.398 1.00 0.35 C ATOM 108 CG PHE A 9 3.059 -0.030 -9.292 1.00 0.40 C ATOM 109 CD1 PHE A 9 2.048 0.166 -8.367 1.00 0.40 C ATOM 110 CD2 PHE A 9 3.426 1.023 -10.113 1.00 0.50 C ATOM 111 CE1 PHE A 9 1.415 1.390 -8.264 1.00 0.45 C ATOM 112 CE2 PHE A 9 2.796 2.245 -10.016 1.00 0.56 C ATOM 113 CZ PHE A 9 1.790 2.429 -9.092 1.00 0.52 C ATOM 0 H PHE A 9 4.433 -3.531 -11.144 1.00 0.28 H new ATOM 0 HA PHE A 9 2.120 -2.713 -9.508 1.00 0.34 H new ATOM 0 HB2 PHE A 9 3.995 -1.704 -8.394 1.00 0.35 H new ATOM 0 HB3 PHE A 9 4.710 -1.202 -9.912 1.00 0.35 H new ATOM 0 HD1 PHE A 9 1.751 -0.646 -7.719 1.00 0.40 H new ATOM 0 HD2 PHE A 9 4.215 0.885 -10.838 1.00 0.50 H new ATOM 0 HE1 PHE A 9 0.629 1.533 -7.538 1.00 0.45 H new ATOM 0 HE2 PHE A 9 3.090 3.058 -10.663 1.00 0.56 H new ATOM 0 HZ PHE A 9 1.295 3.386 -9.016 1.00 0.52 H new ATOM 123 N GLU A 10 1.118 -1.954 -11.605 1.00 0.58 N ATOM 124 CA GLU A 10 0.435 -1.579 -12.844 1.00 0.73 C ATOM 125 C GLU A 10 0.666 -2.626 -13.915 1.00 0.64 C ATOM 126 O GLU A 10 0.912 -2.312 -15.084 1.00 0.67 O ATOM 127 CB GLU A 10 0.861 -0.201 -13.349 1.00 0.87 C ATOM 128 CG GLU A 10 0.586 0.918 -12.367 1.00 0.98 C ATOM 129 CD GLU A 10 0.716 2.289 -12.998 1.00 1.21 C ATOM 130 OE1 GLU A 10 1.845 2.705 -13.324 1.00 1.25 O ATOM 131 OE2 GLU A 10 -0.316 2.968 -13.171 1.00 1.46 O ATOM 0 H GLU A 10 0.482 -2.230 -10.856 1.00 0.58 H new ATOM 0 HA GLU A 10 -0.630 -1.525 -12.618 1.00 0.73 H new ATOM 0 HB2 GLU A 10 1.927 -0.220 -13.575 1.00 0.87 H new ATOM 0 HB3 GLU A 10 0.341 0.011 -14.283 1.00 0.87 H new ATOM 0 HG2 GLU A 10 -0.419 0.802 -11.961 1.00 0.98 H new ATOM 0 HG3 GLU A 10 1.279 0.840 -11.529 1.00 0.98 H new ATOM 138 N LYS A 11 0.596 -3.874 -13.482 1.00 0.58 N ATOM 139 CA LYS A 11 0.648 -5.038 -14.366 1.00 0.55 C ATOM 140 C LYS A 11 2.040 -5.236 -14.970 1.00 0.49 C ATOM 141 O LYS A 11 2.225 -6.058 -15.867 1.00 0.56 O ATOM 142 CB LYS A 11 -0.406 -4.929 -15.471 1.00 0.65 C ATOM 143 CG LYS A 11 -1.793 -4.597 -14.943 1.00 0.74 C ATOM 144 CD LYS A 11 -2.401 -5.716 -14.127 1.00 1.29 C ATOM 145 CE LYS A 11 -2.190 -5.478 -12.650 1.00 1.32 C ATOM 146 NZ LYS A 11 -3.002 -6.396 -11.807 1.00 1.91 N ATOM 0 H LYS A 11 0.500 -4.115 -12.496 1.00 0.58 H new ATOM 0 HA LYS A 11 0.427 -5.915 -13.757 1.00 0.55 H new ATOM 0 HB2 LYS A 11 -0.101 -4.161 -16.181 1.00 0.65 H new ATOM 0 HB3 LYS A 11 -0.448 -5.871 -16.019 1.00 0.65 H new ATOM 0 HG2 LYS A 11 -1.736 -3.698 -14.330 1.00 0.74 H new ATOM 0 HG3 LYS A 11 -2.450 -4.369 -15.782 1.00 0.74 H new ATOM 0 HD2 LYS A 11 -3.468 -5.789 -14.340 1.00 1.29 H new ATOM 0 HD3 LYS A 11 -1.953 -6.667 -14.415 1.00 1.29 H new ATOM 0 HE2 LYS A 11 -1.134 -5.607 -12.411 1.00 1.32 H new ATOM 0 HE3 LYS A 11 -2.447 -4.446 -12.410 1.00 1.32 H new ATOM 0 HZ1 LYS A 11 -2.823 -6.194 -10.803 1.00 1.91 H new ATOM 0 HZ2 LYS A 11 -4.011 -6.256 -12.014 1.00 1.91 H new ATOM 0 HZ3 LYS A 11 -2.740 -7.381 -12.014 1.00 1.91 H new ATOM 160 N VAL A 12 3.014 -4.482 -14.480 1.00 0.44 N ATOM 161 CA VAL A 12 4.398 -4.633 -14.914 1.00 0.42 C ATOM 162 C VAL A 12 5.286 -5.035 -13.740 1.00 0.35 C ATOM 163 O VAL A 12 5.161 -4.493 -12.642 1.00 0.30 O ATOM 164 CB VAL A 12 4.950 -3.338 -15.575 1.00 0.47 C ATOM 165 CG1 VAL A 12 4.431 -2.099 -14.876 1.00 0.47 C ATOM 166 CG2 VAL A 12 6.470 -3.338 -15.566 1.00 0.46 C ATOM 0 H VAL A 12 2.871 -3.756 -13.778 1.00 0.44 H new ATOM 0 HA VAL A 12 4.412 -5.422 -15.666 1.00 0.42 H new ATOM 0 HB VAL A 12 4.600 -3.321 -16.607 1.00 0.47 H new ATOM 0 HG11 VAL A 12 4.835 -1.211 -15.362 1.00 0.47 H new ATOM 0 HG12 VAL A 12 3.343 -2.079 -14.931 1.00 0.47 H new ATOM 0 HG13 VAL A 12 4.741 -2.114 -13.831 1.00 0.47 H new ATOM 0 HG21 VAL A 12 6.837 -2.424 -16.033 1.00 0.46 H new ATOM 0 HG22 VAL A 12 6.828 -3.389 -14.538 1.00 0.46 H new ATOM 0 HG23 VAL A 12 6.837 -4.201 -16.121 1.00 0.46 H new ATOM 176 N SER A 13 6.163 -6.003 -13.973 1.00 0.35 N ATOM 177 CA SER A 13 7.114 -6.424 -12.961 1.00 0.30 C ATOM 178 C SER A 13 8.254 -5.417 -12.856 1.00 0.28 C ATOM 179 O SER A 13 8.959 -5.149 -13.832 1.00 0.40 O ATOM 180 CB SER A 13 7.658 -7.820 -13.285 1.00 0.34 C ATOM 181 OG SER A 13 8.599 -8.245 -12.312 1.00 1.02 O ATOM 0 H SER A 13 6.233 -6.510 -14.856 1.00 0.35 H new ATOM 0 HA SER A 13 6.602 -6.470 -12.000 1.00 0.30 H new ATOM 0 HB2 SER A 13 6.834 -8.532 -13.332 1.00 0.34 H new ATOM 0 HB3 SER A 13 8.128 -7.810 -14.269 1.00 0.34 H new ATOM 0 HG SER A 13 8.928 -9.139 -12.543 1.00 1.02 H new ATOM 187 N GLY A 14 8.414 -4.853 -11.674 1.00 0.16 N ATOM 188 CA GLY A 14 9.450 -3.885 -11.444 1.00 0.14 C ATOM 189 C GLY A 14 10.071 -4.037 -10.083 1.00 0.12 C ATOM 190 O GLY A 14 10.060 -5.122 -9.511 1.00 0.14 O ATOM 0 H GLY A 14 7.833 -5.055 -10.860 1.00 0.16 H new ATOM 0 HA2 GLY A 14 10.220 -3.990 -12.208 1.00 0.14 H new ATOM 0 HA3 GLY A 14 9.037 -2.881 -11.544 1.00 0.14 H new ATOM 194 N ILE A 15 10.619 -2.960 -9.565 1.00 0.11 N ATOM 195 CA ILE A 15 11.288 -2.987 -8.286 1.00 0.12 C ATOM 196 C ILE A 15 10.732 -1.920 -7.370 1.00 0.10 C ATOM 197 O ILE A 15 10.224 -0.910 -7.819 1.00 0.08 O ATOM 198 CB ILE A 15 12.802 -2.767 -8.425 1.00 0.15 C ATOM 199 CG1 ILE A 15 13.371 -3.563 -9.597 1.00 0.17 C ATOM 200 CG2 ILE A 15 13.526 -3.144 -7.142 1.00 0.17 C ATOM 201 CD1 ILE A 15 13.406 -5.060 -9.407 1.00 0.19 C ATOM 0 H ILE A 15 10.613 -2.046 -10.017 1.00 0.11 H new ATOM 0 HA ILE A 15 11.112 -3.976 -7.863 1.00 0.12 H new ATOM 0 HB ILE A 15 12.961 -1.706 -8.619 1.00 0.15 H new ATOM 0 HG12 ILE A 15 12.781 -3.340 -10.486 1.00 0.17 H new ATOM 0 HG13 ILE A 15 14.385 -3.215 -9.792 1.00 0.17 H new ATOM 0 HG21 ILE A 15 14.596 -2.979 -7.266 1.00 0.17 H new ATOM 0 HG22 ILE A 15 13.157 -2.528 -6.322 1.00 0.17 H new ATOM 0 HG23 ILE A 15 13.344 -4.195 -6.917 1.00 0.17 H new ATOM 0 HD11 ILE A 15 13.827 -5.530 -10.296 1.00 0.19 H new ATOM 0 HD12 ILE A 15 14.023 -5.303 -8.542 1.00 0.19 H new ATOM 0 HD13 ILE A 15 12.393 -5.430 -9.246 1.00 0.19 H new ATOM 213 N ILE A 16 10.833 -2.164 -6.091 1.00 0.13 N ATOM 214 CA ILE A 16 10.385 -1.231 -5.082 1.00 0.11 C ATOM 215 C ILE A 16 11.540 -0.872 -4.165 1.00 0.12 C ATOM 216 O ILE A 16 12.308 -1.740 -3.751 1.00 0.15 O ATOM 217 CB ILE A 16 9.213 -1.828 -4.276 1.00 0.12 C ATOM 218 CG1 ILE A 16 7.950 -1.034 -4.558 1.00 0.12 C ATOM 219 CG2 ILE A 16 9.494 -1.848 -2.776 1.00 0.13 C ATOM 220 CD1 ILE A 16 6.716 -1.650 -3.958 1.00 0.16 C ATOM 0 H ILE A 16 11.232 -3.023 -5.712 1.00 0.13 H new ATOM 0 HA ILE A 16 10.030 -0.324 -5.571 1.00 0.11 H new ATOM 0 HB ILE A 16 9.084 -2.863 -4.593 1.00 0.12 H new ATOM 0 HG12 ILE A 16 8.070 -0.023 -4.168 1.00 0.12 H new ATOM 0 HG13 ILE A 16 7.817 -0.946 -5.636 1.00 0.12 H new ATOM 0 HG21 ILE A 16 8.640 -2.277 -2.252 1.00 0.13 H new ATOM 0 HG22 ILE A 16 10.381 -2.451 -2.580 1.00 0.13 H new ATOM 0 HG23 ILE A 16 9.662 -0.830 -2.424 1.00 0.13 H new ATOM 0 HD11 ILE A 16 5.849 -1.034 -4.196 1.00 0.16 H new ATOM 0 HD12 ILE A 16 6.573 -2.650 -4.366 1.00 0.16 H new ATOM 0 HD13 ILE A 16 6.830 -1.713 -2.876 1.00 0.16 H new ATOM 232 N ALA A 17 11.698 0.406 -3.896 1.00 0.10 N ATOM 233 CA ALA A 17 12.727 0.852 -2.981 1.00 0.10 C ATOM 234 C ALA A 17 12.205 1.916 -2.026 1.00 0.08 C ATOM 235 O ALA A 17 11.945 3.046 -2.421 1.00 0.08 O ATOM 236 CB ALA A 17 13.927 1.358 -3.752 1.00 0.12 C ATOM 0 H ALA A 17 11.129 1.152 -4.296 1.00 0.10 H new ATOM 0 HA ALA A 17 13.034 -0.001 -2.376 1.00 0.10 H new ATOM 0 HB1 ALA A 17 14.695 1.691 -3.053 1.00 0.12 H new ATOM 0 HB2 ALA A 17 14.325 0.556 -4.373 1.00 0.12 H new ATOM 0 HB3 ALA A 17 13.627 2.193 -4.386 1.00 0.12 H new ATOM 242 N ILE A 18 12.051 1.539 -0.772 1.00 0.08 N ATOM 243 CA ILE A 18 11.719 2.475 0.277 1.00 0.08 C ATOM 244 C ILE A 18 13.003 3.091 0.788 1.00 0.09 C ATOM 245 O ILE A 18 13.836 2.401 1.378 1.00 0.18 O ATOM 246 CB ILE A 18 11.035 1.832 1.491 1.00 0.10 C ATOM 247 CG1 ILE A 18 9.871 0.936 1.070 1.00 0.12 C ATOM 248 CG2 ILE A 18 10.564 2.928 2.442 1.00 0.13 C ATOM 249 CD1 ILE A 18 10.266 -0.495 0.820 1.00 0.12 C ATOM 0 H ILE A 18 12.153 0.575 -0.455 1.00 0.08 H new ATOM 0 HA ILE A 18 11.029 3.195 -0.162 1.00 0.08 H new ATOM 0 HB ILE A 18 11.757 1.195 2.003 1.00 0.10 H new ATOM 0 HG12 ILE A 18 9.106 0.962 1.846 1.00 0.12 H new ATOM 0 HG13 ILE A 18 9.421 1.342 0.164 1.00 0.12 H new ATOM 0 HG21 ILE A 18 10.077 2.476 3.306 1.00 0.13 H new ATOM 0 HG22 ILE A 18 11.421 3.515 2.774 1.00 0.13 H new ATOM 0 HG23 ILE A 18 9.857 3.578 1.926 1.00 0.13 H new ATOM 0 HD11 ILE A 18 9.387 -1.069 0.525 1.00 0.12 H new ATOM 0 HD12 ILE A 18 11.009 -0.534 0.023 1.00 0.12 H new ATOM 0 HD13 ILE A 18 10.689 -0.920 1.730 1.00 0.12 H new ATOM 261 N ASN A 19 13.176 4.362 0.564 1.00 0.13 N ATOM 262 CA ASN A 19 14.365 5.039 1.018 1.00 0.18 C ATOM 263 C ASN A 19 13.996 6.085 2.022 1.00 0.20 C ATOM 264 O ASN A 19 13.177 6.953 1.734 1.00 0.21 O ATOM 265 CB ASN A 19 15.108 5.668 -0.171 1.00 0.22 C ATOM 266 CG ASN A 19 16.011 6.823 0.233 1.00 0.43 C ATOM 267 OD1 ASN A 19 15.481 8.037 0.146 1.00 1.12 O flip ATOM 268 ND2 ASN A 19 17.168 6.631 0.605 1.00 0.29 N flip ATOM 0 H ASN A 19 12.510 4.955 0.069 1.00 0.13 H new ATOM 0 HA ASN A 19 15.030 4.316 1.490 1.00 0.18 H new ATOM 0 HB2 ASN A 19 15.707 4.902 -0.664 1.00 0.22 H new ATOM 0 HB3 ASN A 19 14.380 6.022 -0.901 1.00 0.22 H new ATOM 0 HD21 ASN A 19 17.536 5.681 0.657 1.00 0.29 H new ATOM 0 HD22 ASN A 19 17.759 7.422 0.861 1.00 0.29 H new ATOM 275 N GLU A 20 14.553 6.011 3.219 1.00 0.24 N ATOM 276 CA GLU A 20 14.459 7.166 4.054 1.00 0.28 C ATOM 277 C GLU A 20 15.841 7.790 4.122 1.00 0.34 C ATOM 278 O GLU A 20 16.615 7.554 5.050 1.00 0.40 O ATOM 279 CB GLU A 20 14.034 6.745 5.460 1.00 0.33 C ATOM 280 CG GLU A 20 12.991 5.648 5.483 1.00 0.33 C ATOM 281 CD GLU A 20 12.871 5.005 6.845 1.00 0.55 C ATOM 282 OE1 GLU A 20 12.414 5.681 7.786 1.00 0.70 O ATOM 283 OE2 GLU A 20 13.254 3.823 6.984 1.00 0.74 O ATOM 0 H GLU A 20 15.046 5.206 3.607 1.00 0.24 H new ATOM 0 HA GLU A 20 13.728 7.870 3.656 1.00 0.28 H new ATOM 0 HB2 GLU A 20 14.913 6.408 6.009 1.00 0.33 H new ATOM 0 HB3 GLU A 20 13.643 7.616 5.987 1.00 0.33 H new ATOM 0 HG2 GLU A 20 12.025 6.061 5.191 1.00 0.33 H new ATOM 0 HG3 GLU A 20 13.249 4.888 4.745 1.00 0.33 H new ATOM 290 N ASP A 21 16.133 8.572 3.107 1.00 0.35 N ATOM 291 CA ASP A 21 17.128 9.624 3.126 1.00 0.41 C ATOM 292 C ASP A 21 16.410 10.906 2.753 1.00 0.41 C ATOM 293 O ASP A 21 16.927 12.018 2.844 1.00 0.46 O ATOM 294 CB ASP A 21 18.259 9.289 2.149 1.00 0.44 C ATOM 295 CG ASP A 21 19.272 10.400 2.002 1.00 0.51 C ATOM 296 OD1 ASP A 21 20.118 10.557 2.906 1.00 0.59 O ATOM 297 OD2 ASP A 21 19.220 11.128 0.989 1.00 0.53 O ATOM 0 H ASP A 21 15.663 8.489 2.205 1.00 0.35 H new ATOM 0 HA ASP A 21 17.590 9.733 4.107 1.00 0.41 H new ATOM 0 HB2 ASP A 21 18.767 8.386 2.488 1.00 0.44 H new ATOM 0 HB3 ASP A 21 17.831 9.066 1.172 1.00 0.44 H new ATOM 302 N VAL A 22 15.168 10.684 2.347 1.00 0.35 N ATOM 303 CA VAL A 22 14.403 11.601 1.521 1.00 0.33 C ATOM 304 C VAL A 22 13.396 12.405 2.350 1.00 0.31 C ATOM 305 O VAL A 22 13.254 12.184 3.556 1.00 0.30 O ATOM 306 CB VAL A 22 13.652 10.728 0.467 1.00 0.30 C ATOM 307 CG1 VAL A 22 12.655 9.813 1.152 1.00 0.25 C ATOM 308 CG2 VAL A 22 12.950 11.534 -0.611 1.00 0.32 C ATOM 0 H VAL A 22 14.653 9.838 2.591 1.00 0.35 H new ATOM 0 HA VAL A 22 15.067 12.325 1.049 1.00 0.33 H new ATOM 0 HB VAL A 22 14.421 10.141 -0.035 1.00 0.30 H new ATOM 0 HG11 VAL A 22 12.140 9.211 0.404 1.00 0.25 H new ATOM 0 HG12 VAL A 22 13.180 9.157 1.846 1.00 0.25 H new ATOM 0 HG13 VAL A 22 11.927 10.412 1.699 1.00 0.25 H new ATOM 0 HG21 VAL A 22 12.452 10.857 -1.305 1.00 0.32 H new ATOM 0 HG22 VAL A 22 12.212 12.191 -0.151 1.00 0.32 H new ATOM 0 HG23 VAL A 22 13.682 12.134 -1.152 1.00 0.32 H new ATOM 318 N SER A 23 12.736 13.356 1.691 1.00 0.32 N ATOM 319 CA SER A 23 11.555 14.019 2.224 1.00 0.28 C ATOM 320 C SER A 23 10.551 12.926 2.585 1.00 0.18 C ATOM 321 O SER A 23 10.722 11.821 2.083 1.00 0.16 O ATOM 322 CB SER A 23 11.025 14.997 1.171 1.00 0.35 C ATOM 323 OG SER A 23 10.960 14.388 -0.108 1.00 1.31 O ATOM 0 H SER A 23 13.010 13.688 0.766 1.00 0.32 H new ATOM 0 HA SER A 23 11.765 14.603 3.120 1.00 0.28 H new ATOM 0 HB2 SER A 23 10.034 15.346 1.461 1.00 0.35 H new ATOM 0 HB3 SER A 23 11.671 15.874 1.127 1.00 0.35 H new ATOM 0 HG SER A 23 10.432 13.564 -0.052 1.00 1.31 H new ATOM 329 N PRO A 24 9.466 13.173 3.364 1.00 0.16 N ATOM 330 CA PRO A 24 8.918 12.138 4.264 1.00 0.16 C ATOM 331 C PRO A 24 8.892 10.776 3.597 1.00 0.15 C ATOM 332 O PRO A 24 8.295 10.614 2.532 1.00 0.22 O ATOM 333 CB PRO A 24 7.482 12.627 4.509 1.00 0.21 C ATOM 334 CG PRO A 24 7.257 13.666 3.467 1.00 0.19 C ATOM 335 CD PRO A 24 8.585 14.342 3.332 1.00 0.17 C ATOM 0 HA PRO A 24 9.510 12.015 5.171 1.00 0.16 H new ATOM 0 HB2 PRO A 24 6.764 11.812 4.417 1.00 0.21 H new ATOM 0 HB3 PRO A 24 7.369 13.040 5.511 1.00 0.21 H new ATOM 0 HG2 PRO A 24 6.938 13.222 2.524 1.00 0.19 H new ATOM 0 HG3 PRO A 24 6.480 14.370 3.767 1.00 0.19 H new ATOM 0 HD2 PRO A 24 8.674 14.906 2.404 1.00 0.17 H new ATOM 0 HD3 PRO A 24 8.784 15.037 4.148 1.00 0.17 H new ATOM 343 N ALA A 25 9.496 9.807 4.306 1.00 0.15 N ATOM 344 CA ALA A 25 10.008 8.562 3.717 1.00 0.14 C ATOM 345 C ALA A 25 9.234 8.104 2.506 1.00 0.14 C ATOM 346 O ALA A 25 8.008 8.007 2.524 1.00 0.18 O ATOM 347 CB ALA A 25 10.062 7.458 4.741 1.00 0.20 C ATOM 0 H ALA A 25 9.643 9.869 5.313 1.00 0.15 H new ATOM 0 HA ALA A 25 11.018 8.793 3.378 1.00 0.14 H new ATOM 0 HB1 ALA A 25 10.445 6.549 4.276 1.00 0.20 H new ATOM 0 HB2 ALA A 25 10.720 7.752 5.559 1.00 0.20 H new ATOM 0 HB3 ALA A 25 9.061 7.273 5.130 1.00 0.20 H new ATOM 353 N GLU A 26 9.975 7.767 1.477 1.00 0.14 N ATOM 354 CA GLU A 26 9.404 7.558 0.180 1.00 0.15 C ATOM 355 C GLU A 26 9.807 6.207 -0.397 1.00 0.11 C ATOM 356 O GLU A 26 10.943 5.755 -0.249 1.00 0.13 O ATOM 357 CB GLU A 26 9.757 8.712 -0.784 1.00 0.27 C ATOM 358 CG GLU A 26 8.911 9.954 -0.546 1.00 0.66 C ATOM 359 CD GLU A 26 9.225 11.090 -1.494 1.00 0.71 C ATOM 360 OE1 GLU A 26 8.901 10.981 -2.698 1.00 1.26 O ATOM 361 OE2 GLU A 26 9.769 12.117 -1.044 1.00 1.14 O ATOM 0 H GLU A 26 10.985 7.632 1.521 1.00 0.14 H new ATOM 0 HA GLU A 26 8.320 7.550 0.298 1.00 0.15 H new ATOM 0 HB2 GLU A 26 10.810 8.967 -0.669 1.00 0.27 H new ATOM 0 HB3 GLU A 26 9.621 8.376 -1.812 1.00 0.27 H new ATOM 0 HG2 GLU A 26 7.858 9.691 -0.644 1.00 0.66 H new ATOM 0 HG3 GLU A 26 9.061 10.295 0.479 1.00 0.66 H new ATOM 368 N LEU A 27 8.846 5.580 -1.043 1.00 0.10 N ATOM 369 CA LEU A 27 9.036 4.326 -1.745 1.00 0.09 C ATOM 370 C LEU A 27 9.149 4.651 -3.207 1.00 0.09 C ATOM 371 O LEU A 27 8.482 5.550 -3.686 1.00 0.13 O ATOM 372 CB LEU A 27 7.816 3.419 -1.503 1.00 0.11 C ATOM 373 CG LEU A 27 7.655 2.179 -2.412 1.00 0.10 C ATOM 374 CD1 LEU A 27 6.655 1.243 -1.788 1.00 0.15 C ATOM 375 CD2 LEU A 27 7.162 2.538 -3.816 1.00 0.11 C ATOM 0 H LEU A 27 7.891 5.935 -1.096 1.00 0.10 H new ATOM 0 HA LEU A 27 9.929 3.808 -1.396 1.00 0.09 H new ATOM 0 HB2 LEU A 27 7.853 3.075 -0.469 1.00 0.11 H new ATOM 0 HB3 LEU A 27 6.918 4.029 -1.605 1.00 0.11 H new ATOM 0 HG LEU A 27 8.638 1.717 -2.507 1.00 0.10 H new ATOM 0 HD11 LEU A 27 6.534 0.365 -2.422 1.00 0.15 H new ATOM 0 HD12 LEU A 27 7.010 0.935 -0.804 1.00 0.15 H new ATOM 0 HD13 LEU A 27 5.696 1.751 -1.685 1.00 0.15 H new ATOM 0 HD21 LEU A 27 7.067 1.630 -4.411 1.00 0.11 H new ATOM 0 HD22 LEU A 27 6.192 3.030 -3.746 1.00 0.11 H new ATOM 0 HD23 LEU A 27 7.876 3.210 -4.291 1.00 0.11 H new ATOM 387 N THR A 28 9.962 3.931 -3.918 1.00 0.08 N ATOM 388 CA THR A 28 10.110 4.192 -5.320 1.00 0.09 C ATOM 389 C THR A 28 10.018 2.903 -6.104 1.00 0.08 C ATOM 390 O THR A 28 10.901 2.050 -6.023 1.00 0.10 O ATOM 391 CB THR A 28 11.434 4.908 -5.619 1.00 0.14 C ATOM 392 OG1 THR A 28 11.595 6.026 -4.735 1.00 0.21 O ATOM 393 CG2 THR A 28 11.451 5.398 -7.052 1.00 0.14 C ATOM 0 H THR A 28 10.529 3.164 -3.556 1.00 0.08 H new ATOM 0 HA THR A 28 9.299 4.852 -5.627 1.00 0.09 H new ATOM 0 HB THR A 28 12.252 4.204 -5.470 1.00 0.14 H new ATOM 0 HG1 THR A 28 12.443 6.478 -4.930 1.00 0.21 H new ATOM 0 HG21 THR A 28 12.395 5.904 -7.252 1.00 0.14 H new ATOM 0 HG22 THR A 28 11.344 4.550 -7.728 1.00 0.14 H new ATOM 0 HG23 THR A 28 10.626 6.093 -7.209 1.00 0.14 H new ATOM 401 N TRP A 29 8.925 2.745 -6.827 1.00 0.08 N ATOM 402 CA TRP A 29 8.772 1.592 -7.686 1.00 0.08 C ATOM 403 C TRP A 29 9.394 1.901 -9.028 1.00 0.08 C ATOM 404 O TRP A 29 8.957 2.791 -9.745 1.00 0.12 O ATOM 405 CB TRP A 29 7.307 1.169 -7.860 1.00 0.11 C ATOM 406 CG TRP A 29 7.162 -0.084 -8.685 1.00 0.11 C ATOM 407 CD1 TRP A 29 7.126 -1.375 -8.231 1.00 0.13 C ATOM 408 CD2 TRP A 29 7.059 -0.167 -10.111 1.00 0.14 C ATOM 409 NE1 TRP A 29 7.010 -2.243 -9.290 1.00 0.14 N ATOM 410 CE2 TRP A 29 6.961 -1.529 -10.446 1.00 0.14 C ATOM 411 CE3 TRP A 29 7.036 0.775 -11.137 1.00 0.19 C ATOM 412 CZ2 TRP A 29 6.846 -1.967 -11.756 1.00 0.19 C ATOM 413 CZ3 TRP A 29 6.923 0.332 -12.436 1.00 0.24 C ATOM 414 CH2 TRP A 29 6.827 -1.026 -12.735 1.00 0.24 C ATOM 0 H TRP A 29 8.139 3.395 -6.835 1.00 0.08 H new ATOM 0 HA TRP A 29 9.279 0.750 -7.214 1.00 0.08 H new ATOM 0 HB2 TRP A 29 6.860 1.008 -6.879 1.00 0.11 H new ATOM 0 HB3 TRP A 29 6.752 1.979 -8.334 1.00 0.11 H new ATOM 0 HD1 TRP A 29 7.181 -1.668 -7.193 1.00 0.13 H new ATOM 0 HE1 TRP A 29 6.967 -3.260 -9.220 1.00 0.14 H new ATOM 0 HE3 TRP A 29 7.105 1.830 -10.918 1.00 0.19 H new ATOM 0 HZ2 TRP A 29 6.774 -3.019 -11.990 1.00 0.19 H new ATOM 0 HZ3 TRP A 29 6.908 1.052 -13.240 1.00 0.24 H new ATOM 0 HH2 TRP A 29 6.736 -1.336 -13.766 1.00 0.24 H new ATOM 425 N ARG A 30 10.427 1.174 -9.337 1.00 0.10 N ATOM 426 CA ARG A 30 11.170 1.365 -10.550 1.00 0.12 C ATOM 427 C ARG A 30 11.163 0.071 -11.342 1.00 0.13 C ATOM 428 O ARG A 30 11.582 -0.956 -10.831 1.00 0.15 O ATOM 429 CB ARG A 30 12.595 1.781 -10.185 1.00 0.15 C ATOM 430 CG ARG A 30 13.552 1.797 -11.355 1.00 0.21 C ATOM 431 CD ARG A 30 14.504 0.618 -11.274 1.00 0.32 C ATOM 432 NE ARG A 30 15.385 0.523 -12.434 1.00 0.33 N ATOM 433 CZ ARG A 30 16.115 -0.555 -12.722 1.00 0.47 C ATOM 434 NH1 ARG A 30 16.079 -1.617 -11.924 1.00 0.87 N ATOM 435 NH2 ARG A 30 16.886 -0.565 -13.800 1.00 0.51 N ATOM 0 H ARG A 30 10.783 0.422 -8.747 1.00 0.10 H new ATOM 0 HA ARG A 30 10.722 2.146 -11.165 1.00 0.12 H new ATOM 0 HB2 ARG A 30 12.569 2.774 -9.737 1.00 0.15 H new ATOM 0 HB3 ARG A 30 12.978 1.099 -9.426 1.00 0.15 H new ATOM 0 HG2 ARG A 30 12.994 1.759 -12.290 1.00 0.21 H new ATOM 0 HG3 ARG A 30 14.117 2.729 -11.359 1.00 0.21 H new ATOM 0 HD2 ARG A 30 15.108 0.706 -10.371 1.00 0.32 H new ATOM 0 HD3 ARG A 30 13.928 -0.303 -11.184 1.00 0.32 H new ATOM 0 HE ARG A 30 15.446 1.326 -13.059 1.00 0.33 H new ATOM 0 HH11 ARG A 30 15.492 -1.608 -11.090 1.00 0.87 H new ATOM 0 HH12 ARG A 30 16.638 -2.441 -12.146 1.00 0.87 H new ATOM 0 HH21 ARG A 30 16.921 0.252 -14.410 1.00 0.51 H new ATOM 0 HH22 ARG A 30 17.444 -1.390 -14.020 1.00 0.51 H new ATOM 449 N SER A 31 10.693 0.121 -12.584 1.00 0.16 N ATOM 450 CA SER A 31 10.585 -1.075 -13.404 1.00 0.18 C ATOM 451 C SER A 31 11.929 -1.777 -13.486 1.00 0.20 C ATOM 452 O SER A 31 12.972 -1.131 -13.501 1.00 0.24 O ATOM 453 CB SER A 31 10.130 -0.705 -14.816 1.00 0.28 C ATOM 454 OG SER A 31 8.930 0.036 -14.795 1.00 0.75 O ATOM 0 H SER A 31 10.382 0.977 -13.042 1.00 0.16 H new ATOM 0 HA SER A 31 9.853 -1.741 -12.947 1.00 0.18 H new ATOM 0 HB2 SER A 31 10.909 -0.124 -15.310 1.00 0.28 H new ATOM 0 HB3 SER A 31 9.988 -1.612 -15.403 1.00 0.28 H new ATOM 0 HG SER A 31 8.386 -0.245 -14.030 1.00 0.75 H new ATOM 460 N THR A 32 11.884 -3.100 -13.510 1.00 0.20 N ATOM 461 CA THR A 32 13.086 -3.923 -13.608 1.00 0.26 C ATOM 462 C THR A 32 13.916 -3.529 -14.839 1.00 0.30 C ATOM 463 O THR A 32 15.131 -3.720 -14.873 1.00 0.38 O ATOM 464 CB THR A 32 12.707 -5.414 -13.691 1.00 0.31 C ATOM 465 OG1 THR A 32 11.775 -5.728 -12.648 1.00 0.31 O ATOM 466 CG2 THR A 32 13.932 -6.302 -13.552 1.00 0.39 C ATOM 0 H THR A 32 11.017 -3.635 -13.462 1.00 0.20 H new ATOM 0 HA THR A 32 13.686 -3.756 -12.714 1.00 0.26 H new ATOM 0 HB THR A 32 12.257 -5.598 -14.667 1.00 0.31 H new ATOM 0 HG1 THR A 32 11.532 -6.676 -12.701 1.00 0.31 H new ATOM 0 HG21 THR A 32 13.632 -7.348 -13.615 1.00 0.39 H new ATOM 0 HG22 THR A 32 14.637 -6.078 -14.353 1.00 0.39 H new ATOM 0 HG23 THR A 32 14.407 -6.118 -12.589 1.00 0.39 H new ATOM 474 N ASP A 33 13.239 -2.981 -15.845 1.00 0.32 N ATOM 475 CA ASP A 33 13.900 -2.472 -17.043 1.00 0.39 C ATOM 476 C ASP A 33 14.458 -1.069 -16.812 1.00 0.37 C ATOM 477 O ASP A 33 15.439 -0.668 -17.433 1.00 0.44 O ATOM 478 CB ASP A 33 12.917 -2.446 -18.215 1.00 0.52 C ATOM 479 CG ASP A 33 13.502 -1.801 -19.453 1.00 1.60 C ATOM 480 OD1 ASP A 33 14.400 -2.407 -20.077 1.00 2.07 O ATOM 481 OD2 ASP A 33 13.074 -0.684 -19.808 1.00 2.33 O ATOM 0 H ASP A 33 12.224 -2.878 -15.853 1.00 0.32 H new ATOM 0 HA ASP A 33 14.730 -3.139 -17.277 1.00 0.39 H new ATOM 0 HB2 ASP A 33 12.612 -3.466 -18.451 1.00 0.52 H new ATOM 0 HB3 ASP A 33 12.018 -1.905 -17.918 1.00 0.52 H new ATOM 486 N GLY A 34 13.833 -0.335 -15.903 1.00 0.36 N ATOM 487 CA GLY A 34 14.262 1.020 -15.624 1.00 0.37 C ATOM 488 C GLY A 34 13.451 2.059 -16.370 1.00 0.42 C ATOM 489 O GLY A 34 13.909 3.185 -16.568 1.00 0.55 O ATOM 0 H GLY A 34 13.035 -0.654 -15.353 1.00 0.36 H new ATOM 0 HA2 GLY A 34 14.186 1.207 -14.553 1.00 0.37 H new ATOM 0 HA3 GLY A 34 15.313 1.126 -15.892 1.00 0.37 H new ATOM 493 N ASP A 35 12.242 1.691 -16.777 1.00 0.45 N ATOM 494 CA ASP A 35 11.431 2.561 -17.612 1.00 0.55 C ATOM 495 C ASP A 35 10.432 3.335 -16.772 1.00 0.46 C ATOM 496 O ASP A 35 10.584 4.534 -16.550 1.00 0.74 O ATOM 497 CB ASP A 35 10.702 1.748 -18.676 1.00 0.73 C ATOM 498 CG ASP A 35 9.815 2.604 -19.554 1.00 0.89 C ATOM 499 OD1 ASP A 35 10.351 3.319 -20.426 1.00 1.13 O ATOM 500 OD2 ASP A 35 8.579 2.571 -19.374 1.00 0.92 O ATOM 0 H ASP A 35 11.805 0.800 -16.542 1.00 0.45 H new ATOM 0 HA ASP A 35 12.093 3.273 -18.105 1.00 0.55 H new ATOM 0 HB2 ASP A 35 11.433 1.231 -19.298 1.00 0.73 H new ATOM 0 HB3 ASP A 35 10.097 0.982 -18.192 1.00 0.73 H new ATOM 505 N LYS A 36 9.428 2.630 -16.292 1.00 0.34 N ATOM 506 CA LYS A 36 8.387 3.225 -15.478 1.00 0.34 C ATOM 507 C LYS A 36 8.845 3.330 -14.022 1.00 0.27 C ATOM 508 O LYS A 36 9.350 2.365 -13.444 1.00 0.34 O ATOM 509 CB LYS A 36 7.116 2.380 -15.598 1.00 0.55 C ATOM 510 CG LYS A 36 6.041 2.737 -14.599 1.00 0.92 C ATOM 511 CD LYS A 36 4.893 1.733 -14.645 1.00 0.90 C ATOM 512 CE LYS A 36 3.955 1.994 -15.812 1.00 1.25 C ATOM 513 NZ LYS A 36 3.172 3.242 -15.623 1.00 2.03 N ATOM 0 H LYS A 36 9.310 1.630 -16.455 1.00 0.34 H new ATOM 0 HA LYS A 36 8.175 4.235 -15.830 1.00 0.34 H new ATOM 0 HB2 LYS A 36 6.713 2.491 -16.605 1.00 0.55 H new ATOM 0 HB3 LYS A 36 7.378 1.329 -15.474 1.00 0.55 H new ATOM 0 HG2 LYS A 36 6.466 2.762 -13.596 1.00 0.92 H new ATOM 0 HG3 LYS A 36 5.662 3.737 -14.810 1.00 0.92 H new ATOM 0 HD2 LYS A 36 5.297 0.724 -14.723 1.00 0.90 H new ATOM 0 HD3 LYS A 36 4.332 1.780 -13.711 1.00 0.90 H new ATOM 0 HE2 LYS A 36 4.533 2.064 -16.734 1.00 1.25 H new ATOM 0 HE3 LYS A 36 3.273 1.151 -15.926 1.00 1.25 H new ATOM 0 HZ1 LYS A 36 2.339 3.227 -16.246 1.00 2.03 H new ATOM 0 HZ2 LYS A 36 2.863 3.311 -14.632 1.00 2.03 H new ATOM 0 HZ3 LYS A 36 3.765 4.063 -15.858 1.00 2.03 H new ATOM 527 N VAL A 37 8.693 4.512 -13.444 1.00 0.22 N ATOM 528 CA VAL A 37 9.097 4.757 -12.064 1.00 0.21 C ATOM 529 C VAL A 37 7.987 5.495 -11.321 1.00 0.22 C ATOM 530 O VAL A 37 7.527 6.547 -11.765 1.00 0.32 O ATOM 531 CB VAL A 37 10.402 5.586 -11.992 1.00 0.22 C ATOM 532 CG1 VAL A 37 10.787 5.873 -10.549 1.00 0.54 C ATOM 533 CG2 VAL A 37 11.538 4.870 -12.706 1.00 0.55 C ATOM 0 H VAL A 37 8.290 5.324 -13.912 1.00 0.22 H new ATOM 0 HA VAL A 37 9.280 3.790 -11.595 1.00 0.21 H new ATOM 0 HB VAL A 37 10.220 6.536 -12.495 1.00 0.22 H new ATOM 0 HG11 VAL A 37 11.707 6.457 -10.527 1.00 0.54 H new ATOM 0 HG12 VAL A 37 9.989 6.436 -10.064 1.00 0.54 H new ATOM 0 HG13 VAL A 37 10.941 4.933 -10.020 1.00 0.54 H new ATOM 0 HG21 VAL A 37 12.445 5.472 -12.642 1.00 0.55 H new ATOM 0 HG22 VAL A 37 11.711 3.902 -12.235 1.00 0.55 H new ATOM 0 HG23 VAL A 37 11.274 4.722 -13.753 1.00 0.55 H new ATOM 543 N HIS A 38 7.555 4.938 -10.202 1.00 0.17 N ATOM 544 CA HIS A 38 6.473 5.515 -9.425 1.00 0.19 C ATOM 545 C HIS A 38 6.853 5.593 -7.953 1.00 0.17 C ATOM 546 O HIS A 38 7.134 4.576 -7.328 1.00 0.17 O ATOM 547 CB HIS A 38 5.223 4.667 -9.572 1.00 0.25 C ATOM 548 CG HIS A 38 3.955 5.407 -9.264 1.00 0.41 C ATOM 549 ND1 HIS A 38 3.050 5.778 -10.232 1.00 0.52 N ATOM 550 CD2 HIS A 38 3.446 5.853 -8.090 1.00 0.56 C ATOM 551 CE1 HIS A 38 2.043 6.419 -9.671 1.00 0.67 C ATOM 552 NE2 HIS A 38 2.257 6.479 -8.369 1.00 0.69 N ATOM 0 H HIS A 38 7.942 4.080 -9.810 1.00 0.17 H new ATOM 0 HA HIS A 38 6.282 6.522 -9.797 1.00 0.19 H new ATOM 0 HB2 HIS A 38 5.172 4.284 -10.591 1.00 0.25 H new ATOM 0 HB3 HIS A 38 5.300 3.804 -8.911 1.00 0.25 H new ATOM 0 HD2 HIS A 38 3.894 5.737 -7.114 1.00 0.56 H new ATOM 0 HE1 HIS A 38 1.187 6.826 -10.189 1.00 0.67 H new ATOM 0 HE2 HIS A 38 1.641 6.918 -7.685 1.00 0.69 H new ATOM 561 N THR A 39 6.830 6.783 -7.395 1.00 0.18 N ATOM 562 CA THR A 39 7.244 6.975 -6.017 1.00 0.17 C ATOM 563 C THR A 39 6.028 7.174 -5.090 1.00 0.19 C ATOM 564 O THR A 39 5.040 7.801 -5.475 1.00 0.30 O ATOM 565 CB THR A 39 8.187 8.189 -5.910 1.00 0.22 C ATOM 566 OG1 THR A 39 9.267 8.043 -6.843 1.00 0.23 O ATOM 567 CG2 THR A 39 8.750 8.330 -4.505 1.00 0.23 C ATOM 0 H THR A 39 6.530 7.634 -7.871 1.00 0.18 H new ATOM 0 HA THR A 39 7.773 6.077 -5.698 1.00 0.17 H new ATOM 0 HB THR A 39 7.612 9.086 -6.140 1.00 0.22 H new ATOM 0 HG1 THR A 39 9.865 8.817 -6.775 1.00 0.23 H new ATOM 0 HG21 THR A 39 9.411 9.196 -4.463 1.00 0.23 H new ATOM 0 HG22 THR A 39 7.932 8.464 -3.797 1.00 0.23 H new ATOM 0 HG23 THR A 39 9.311 7.432 -4.246 1.00 0.23 H new ATOM 575 N VAL A 40 6.100 6.613 -3.881 1.00 0.13 N ATOM 576 CA VAL A 40 5.052 6.771 -2.873 1.00 0.18 C ATOM 577 C VAL A 40 5.577 7.516 -1.641 1.00 0.11 C ATOM 578 O VAL A 40 6.608 7.146 -1.086 1.00 0.11 O ATOM 579 CB VAL A 40 4.518 5.393 -2.421 1.00 0.30 C ATOM 580 CG1 VAL A 40 3.716 5.515 -1.142 1.00 0.47 C ATOM 581 CG2 VAL A 40 3.666 4.757 -3.497 1.00 0.66 C ATOM 0 H VAL A 40 6.885 6.038 -3.575 1.00 0.13 H new ATOM 0 HA VAL A 40 4.249 7.349 -3.331 1.00 0.18 H new ATOM 0 HB VAL A 40 5.382 4.755 -2.237 1.00 0.30 H new ATOM 0 HG11 VAL A 40 3.352 4.531 -0.846 1.00 0.47 H new ATOM 0 HG12 VAL A 40 4.349 5.920 -0.353 1.00 0.47 H new ATOM 0 HG13 VAL A 40 2.869 6.181 -1.306 1.00 0.47 H new ATOM 0 HG21 VAL A 40 3.305 3.789 -3.150 1.00 0.66 H new ATOM 0 HG22 VAL A 40 2.817 5.403 -3.718 1.00 0.66 H new ATOM 0 HG23 VAL A 40 4.262 4.620 -4.399 1.00 0.66 H new ATOM 591 N VAL A 41 4.867 8.559 -1.215 1.00 0.10 N ATOM 592 CA VAL A 41 5.203 9.260 0.015 1.00 0.10 C ATOM 593 C VAL A 41 4.454 8.634 1.182 1.00 0.08 C ATOM 594 O VAL A 41 3.241 8.785 1.316 1.00 0.09 O ATOM 595 CB VAL A 41 4.874 10.769 -0.051 1.00 0.13 C ATOM 596 CG1 VAL A 41 5.369 11.483 1.205 1.00 0.14 C ATOM 597 CG2 VAL A 41 5.479 11.394 -1.299 1.00 0.18 C ATOM 0 H VAL A 41 4.056 8.935 -1.706 1.00 0.10 H new ATOM 0 HA VAL A 41 6.280 9.165 0.154 1.00 0.10 H new ATOM 0 HB VAL A 41 3.791 10.882 -0.103 1.00 0.13 H new ATOM 0 HG11 VAL A 41 5.128 12.544 1.139 1.00 0.14 H new ATOM 0 HG12 VAL A 41 4.884 11.054 2.082 1.00 0.14 H new ATOM 0 HG13 VAL A 41 6.449 11.361 1.291 1.00 0.14 H new ATOM 0 HG21 VAL A 41 5.237 12.456 -1.328 1.00 0.18 H new ATOM 0 HG22 VAL A 41 6.562 11.269 -1.280 1.00 0.18 H new ATOM 0 HG23 VAL A 41 5.073 10.905 -2.184 1.00 0.18 H new ATOM 607 N LEU A 42 5.197 7.940 2.013 1.00 0.08 N ATOM 608 CA LEU A 42 4.663 7.244 3.184 1.00 0.09 C ATOM 609 C LEU A 42 3.881 8.176 4.106 1.00 0.10 C ATOM 610 O LEU A 42 2.969 7.740 4.794 1.00 0.12 O ATOM 611 CB LEU A 42 5.791 6.595 3.980 1.00 0.10 C ATOM 612 CG LEU A 42 6.346 5.275 3.431 1.00 0.10 C ATOM 613 CD1 LEU A 42 5.428 4.141 3.831 1.00 0.12 C ATOM 614 CD2 LEU A 42 6.521 5.305 1.917 1.00 0.10 C ATOM 0 H LEU A 42 6.205 7.835 1.902 1.00 0.08 H new ATOM 0 HA LEU A 42 3.980 6.482 2.809 1.00 0.09 H new ATOM 0 HB2 LEU A 42 6.613 7.308 4.050 1.00 0.10 H new ATOM 0 HB3 LEU A 42 5.435 6.419 4.995 1.00 0.10 H new ATOM 0 HG LEU A 42 7.336 5.123 3.861 1.00 0.10 H new ATOM 0 HD11 LEU A 42 5.820 3.201 3.442 1.00 0.12 H new ATOM 0 HD12 LEU A 42 5.368 4.087 4.918 1.00 0.12 H new ATOM 0 HD13 LEU A 42 4.433 4.316 3.421 1.00 0.12 H new ATOM 0 HD21 LEU A 42 6.916 4.348 1.577 1.00 0.10 H new ATOM 0 HD22 LEU A 42 5.557 5.488 1.443 1.00 0.10 H new ATOM 0 HD23 LEU A 42 7.215 6.101 1.647 1.00 0.10 H new ATOM 626 N SER A 43 4.236 9.455 4.128 1.00 0.12 N ATOM 627 CA SER A 43 3.536 10.400 4.987 1.00 0.15 C ATOM 628 C SER A 43 2.159 10.735 4.414 1.00 0.14 C ATOM 629 O SER A 43 1.221 11.030 5.155 1.00 0.17 O ATOM 630 CB SER A 43 4.352 11.671 5.184 1.00 0.20 C ATOM 631 OG SER A 43 3.689 12.584 6.044 1.00 1.06 O ATOM 0 H SER A 43 4.991 9.856 3.571 1.00 0.12 H new ATOM 0 HA SER A 43 3.401 9.928 5.960 1.00 0.15 H new ATOM 0 HB2 SER A 43 5.327 11.418 5.601 1.00 0.20 H new ATOM 0 HB3 SER A 43 4.531 12.143 4.218 1.00 0.20 H new ATOM 0 HG SER A 43 4.085 12.537 6.939 1.00 1.06 H new ATOM 637 N THR A 44 2.038 10.698 3.091 1.00 0.13 N ATOM 638 CA THR A 44 0.740 10.877 2.454 1.00 0.14 C ATOM 639 C THR A 44 -0.041 9.570 2.513 1.00 0.13 C ATOM 640 O THR A 44 -1.232 9.526 2.225 1.00 0.18 O ATOM 641 CB THR A 44 0.865 11.355 0.990 1.00 0.16 C ATOM 642 OG1 THR A 44 1.569 10.393 0.195 1.00 0.17 O ATOM 643 CG2 THR A 44 1.589 12.690 0.921 1.00 0.20 C ATOM 0 H THR A 44 2.814 10.547 2.446 1.00 0.13 H new ATOM 0 HA THR A 44 0.208 11.655 3.001 1.00 0.14 H new ATOM 0 HB THR A 44 -0.144 11.472 0.595 1.00 0.16 H new ATOM 0 HG1 THR A 44 1.917 9.683 0.773 1.00 0.17 H new ATOM 0 HG21 THR A 44 1.666 13.009 -0.119 1.00 0.20 H new ATOM 0 HG22 THR A 44 1.032 13.436 1.489 1.00 0.20 H new ATOM 0 HG23 THR A 44 2.588 12.584 1.343 1.00 0.20 H new ATOM 651 N ILE A 45 0.661 8.508 2.882 1.00 0.11 N ATOM 652 CA ILE A 45 0.059 7.213 3.116 1.00 0.12 C ATOM 653 C ILE A 45 -0.462 7.102 4.551 1.00 0.16 C ATOM 654 O ILE A 45 0.266 7.350 5.511 1.00 0.23 O ATOM 655 CB ILE A 45 1.078 6.091 2.868 1.00 0.12 C ATOM 656 CG1 ILE A 45 1.631 6.152 1.441 1.00 0.10 C ATOM 657 CG2 ILE A 45 0.440 4.748 3.127 1.00 0.16 C ATOM 658 CD1 ILE A 45 0.601 5.876 0.351 1.00 0.10 C ATOM 0 H ILE A 45 1.670 8.526 3.027 1.00 0.11 H new ATOM 0 HA ILE A 45 -0.775 7.109 2.422 1.00 0.12 H new ATOM 0 HB ILE A 45 1.912 6.228 3.556 1.00 0.12 H new ATOM 0 HG12 ILE A 45 2.062 7.139 1.274 1.00 0.10 H new ATOM 0 HG13 ILE A 45 2.442 5.430 1.348 1.00 0.10 H new ATOM 0 HG21 ILE A 45 1.170 3.958 2.949 1.00 0.16 H new ATOM 0 HG22 ILE A 45 0.099 4.700 4.161 1.00 0.16 H new ATOM 0 HG23 ILE A 45 -0.410 4.614 2.458 1.00 0.16 H new ATOM 0 HD11 ILE A 45 1.079 5.940 -0.626 1.00 0.10 H new ATOM 0 HD12 ILE A 45 0.186 4.877 0.487 1.00 0.10 H new ATOM 0 HD13 ILE A 45 -0.200 6.613 0.412 1.00 0.10 H new ATOM 670 N ASP A 46 -1.734 6.758 4.685 1.00 0.16 N ATOM 671 CA ASP A 46 -2.360 6.581 5.987 1.00 0.22 C ATOM 672 C ASP A 46 -2.107 5.185 6.534 1.00 0.22 C ATOM 673 O ASP A 46 -1.887 5.003 7.730 1.00 0.28 O ATOM 674 CB ASP A 46 -3.864 6.800 5.887 1.00 0.28 C ATOM 675 CG ASP A 46 -4.566 6.505 7.196 1.00 0.46 C ATOM 676 OD1 ASP A 46 -4.234 7.161 8.210 1.00 0.70 O ATOM 677 OD2 ASP A 46 -5.430 5.608 7.225 1.00 0.61 O ATOM 0 H ASP A 46 -2.360 6.594 3.897 1.00 0.16 H new ATOM 0 HA ASP A 46 -1.920 7.315 6.662 1.00 0.22 H new ATOM 0 HB2 ASP A 46 -4.062 7.831 5.593 1.00 0.28 H new ATOM 0 HB3 ASP A 46 -4.273 6.161 5.104 1.00 0.28 H new ATOM 682 N LYS A 47 -2.148 4.202 5.651 1.00 0.21 N ATOM 683 CA LYS A 47 -2.016 2.811 6.051 1.00 0.27 C ATOM 684 C LYS A 47 -1.243 2.039 5.000 1.00 0.18 C ATOM 685 O LYS A 47 -1.236 2.405 3.836 1.00 0.20 O ATOM 686 CB LYS A 47 -3.400 2.170 6.211 1.00 0.41 C ATOM 687 CG LYS A 47 -3.366 0.823 6.913 1.00 1.07 C ATOM 688 CD LYS A 47 -3.063 0.970 8.391 1.00 1.01 C ATOM 689 CE LYS A 47 -4.297 1.414 9.155 1.00 1.60 C ATOM 690 NZ LYS A 47 -4.038 1.552 10.611 1.00 1.95 N ATOM 0 H LYS A 47 -2.272 4.342 4.648 1.00 0.21 H new ATOM 0 HA LYS A 47 -1.484 2.778 7.002 1.00 0.27 H new ATOM 0 HB2 LYS A 47 -4.043 2.848 6.773 1.00 0.41 H new ATOM 0 HB3 LYS A 47 -3.851 2.046 5.226 1.00 0.41 H new ATOM 0 HG2 LYS A 47 -4.326 0.322 6.786 1.00 1.07 H new ATOM 0 HG3 LYS A 47 -2.611 0.189 6.448 1.00 1.07 H new ATOM 0 HD2 LYS A 47 -2.706 0.020 8.789 1.00 1.01 H new ATOM 0 HD3 LYS A 47 -2.262 1.696 8.532 1.00 1.01 H new ATOM 0 HE2 LYS A 47 -4.644 2.368 8.758 1.00 1.60 H new ATOM 0 HE3 LYS A 47 -5.099 0.692 8.997 1.00 1.60 H new ATOM 0 HZ1 LYS A 47 -4.909 1.857 11.091 1.00 1.95 H new ATOM 0 HZ2 LYS A 47 -3.732 0.636 10.997 1.00 1.95 H new ATOM 0 HZ3 LYS A 47 -3.292 2.260 10.765 1.00 1.95 H new ATOM 704 N LEU A 48 -0.590 0.978 5.406 1.00 0.14 N ATOM 705 CA LEU A 48 -0.036 0.041 4.459 1.00 0.10 C ATOM 706 C LEU A 48 -0.640 -1.324 4.704 1.00 0.11 C ATOM 707 O LEU A 48 -0.892 -1.714 5.842 1.00 0.14 O ATOM 708 CB LEU A 48 1.476 -0.046 4.562 1.00 0.10 C ATOM 709 CG LEU A 48 2.066 -1.318 3.977 1.00 0.11 C ATOM 710 CD1 LEU A 48 2.020 -1.292 2.467 1.00 0.12 C ATOM 711 CD2 LEU A 48 3.480 -1.495 4.444 1.00 0.13 C ATOM 0 H LEU A 48 -0.429 0.741 6.385 1.00 0.14 H new ATOM 0 HA LEU A 48 -0.277 0.392 3.456 1.00 0.10 H new ATOM 0 HB2 LEU A 48 1.914 0.812 4.053 1.00 0.10 H new ATOM 0 HB3 LEU A 48 1.763 0.025 5.611 1.00 0.10 H new ATOM 0 HG LEU A 48 1.467 -2.160 4.323 1.00 0.11 H new ATOM 0 HD11 LEU A 48 2.448 -2.214 2.074 1.00 0.12 H new ATOM 0 HD12 LEU A 48 0.985 -1.203 2.136 1.00 0.12 H new ATOM 0 HD13 LEU A 48 2.593 -0.440 2.100 1.00 0.12 H new ATOM 0 HD21 LEU A 48 3.892 -2.410 4.018 1.00 0.13 H new ATOM 0 HD22 LEU A 48 4.079 -0.643 4.122 1.00 0.13 H new ATOM 0 HD23 LEU A 48 3.498 -1.561 5.532 1.00 0.13 H new ATOM 723 N GLN A 49 -0.848 -2.035 3.632 1.00 0.10 N ATOM 724 CA GLN A 49 -1.426 -3.355 3.677 1.00 0.11 C ATOM 725 C GLN A 49 -0.444 -4.358 3.122 1.00 0.10 C ATOM 726 O GLN A 49 0.448 -4.012 2.350 1.00 0.12 O ATOM 727 CB GLN A 49 -2.702 -3.423 2.853 1.00 0.15 C ATOM 728 CG GLN A 49 -3.807 -2.491 3.325 1.00 0.27 C ATOM 729 CD GLN A 49 -4.321 -2.840 4.709 1.00 0.86 C ATOM 730 OE1 GLN A 49 -3.830 -2.333 5.711 1.00 1.49 O ATOM 731 NE2 GLN A 49 -5.315 -3.713 4.772 1.00 1.03 N ATOM 0 H GLN A 49 -0.620 -1.714 2.691 1.00 0.10 H new ATOM 0 HA GLN A 49 -1.661 -3.583 4.717 1.00 0.11 H new ATOM 0 HB2 GLN A 49 -2.463 -3.187 1.816 1.00 0.15 H new ATOM 0 HB3 GLN A 49 -3.076 -4.447 2.869 1.00 0.15 H new ATOM 0 HG2 GLN A 49 -3.435 -1.467 3.329 1.00 0.27 H new ATOM 0 HG3 GLN A 49 -4.634 -2.527 2.616 1.00 0.27 H new ATOM 0 HE21 GLN A 49 -5.697 -4.113 3.915 1.00 1.03 H new ATOM 0 HE22 GLN A 49 -5.698 -3.985 5.677 1.00 1.03 H new ATOM 740 N ALA A 50 -0.631 -5.590 3.510 1.00 0.11 N ATOM 741 CA ALA A 50 0.184 -6.685 3.036 1.00 0.13 C ATOM 742 C ALA A 50 -0.554 -7.990 3.298 1.00 0.18 C ATOM 743 O ALA A 50 -1.244 -8.120 4.309 1.00 0.25 O ATOM 744 CB ALA A 50 1.549 -6.672 3.720 1.00 0.16 C ATOM 0 H ALA A 50 -1.358 -5.869 4.169 1.00 0.11 H new ATOM 0 HA ALA A 50 0.359 -6.582 1.965 1.00 0.13 H new ATOM 0 HB1 ALA A 50 2.149 -7.504 3.351 1.00 0.16 H new ATOM 0 HB2 ALA A 50 2.057 -5.733 3.501 1.00 0.16 H new ATOM 0 HB3 ALA A 50 1.417 -6.770 4.798 1.00 0.16 H new ATOM 750 N THR A 51 -0.456 -8.918 2.358 1.00 0.17 N ATOM 751 CA THR A 51 -1.061 -10.239 2.496 1.00 0.22 C ATOM 752 C THR A 51 -0.733 -10.847 3.853 1.00 0.33 C ATOM 753 O THR A 51 0.416 -10.829 4.295 1.00 0.37 O ATOM 754 CB THR A 51 -0.538 -11.178 1.398 1.00 0.21 C ATOM 755 OG1 THR A 51 0.889 -11.181 1.400 1.00 0.25 O ATOM 756 CG2 THR A 51 -1.029 -10.761 0.026 1.00 0.20 C ATOM 0 H THR A 51 0.043 -8.780 1.479 1.00 0.17 H new ATOM 0 HA THR A 51 -2.141 -10.122 2.405 1.00 0.22 H new ATOM 0 HB THR A 51 -0.917 -12.177 1.612 1.00 0.21 H new ATOM 0 HG1 THR A 51 1.217 -10.349 1.801 1.00 0.25 H new ATOM 0 HG21 THR A 51 -0.639 -11.448 -0.725 1.00 0.20 H new ATOM 0 HG22 THR A 51 -2.119 -10.784 0.007 1.00 0.20 H new ATOM 0 HG23 THR A 51 -0.683 -9.751 -0.193 1.00 0.20 H new ATOM 764 N PRO A 52 -1.756 -11.360 4.529 1.00 0.41 N ATOM 765 CA PRO A 52 -1.612 -12.058 5.812 1.00 0.54 C ATOM 766 C PRO A 52 -0.850 -13.366 5.654 1.00 0.61 C ATOM 767 O PRO A 52 -0.686 -13.865 4.543 1.00 0.58 O ATOM 768 CB PRO A 52 -3.063 -12.338 6.210 1.00 0.64 C ATOM 769 CG PRO A 52 -3.799 -12.349 4.926 1.00 0.60 C ATOM 770 CD PRO A 52 -3.156 -11.299 4.092 1.00 0.45 C ATOM 0 HA PRO A 52 -1.054 -11.478 6.547 1.00 0.54 H new ATOM 0 HB2 PRO A 52 -3.156 -13.292 6.730 1.00 0.64 H new ATOM 0 HB3 PRO A 52 -3.446 -11.570 6.882 1.00 0.64 H new ATOM 0 HG2 PRO A 52 -3.736 -13.325 4.446 1.00 0.60 H new ATOM 0 HG3 PRO A 52 -4.857 -12.136 5.078 1.00 0.60 H new ATOM 0 HD2 PRO A 52 -3.258 -11.507 3.027 1.00 0.45 H new ATOM 0 HD3 PRO A 52 -3.594 -10.316 4.268 1.00 0.45 H new ATOM 778 N ALA A 53 -0.393 -13.925 6.766 1.00 0.73 N ATOM 779 CA ALA A 53 0.324 -15.197 6.750 1.00 0.86 C ATOM 780 C ALA A 53 -0.590 -16.336 6.300 1.00 0.91 C ATOM 781 O ALA A 53 -0.128 -17.432 5.988 1.00 1.00 O ATOM 782 CB ALA A 53 0.910 -15.492 8.120 1.00 1.02 C ATOM 0 H ALA A 53 -0.505 -13.518 7.694 1.00 0.73 H new ATOM 0 HA ALA A 53 1.140 -15.118 6.032 1.00 0.86 H new ATOM 0 HB1 ALA A 53 1.441 -16.443 8.091 1.00 1.02 H new ATOM 0 HB2 ALA A 53 1.603 -14.698 8.398 1.00 1.02 H new ATOM 0 HB3 ALA A 53 0.107 -15.547 8.855 1.00 1.02 H new ATOM 788 N SER A 54 -1.891 -16.068 6.290 1.00 0.89 N ATOM 789 CA SER A 54 -2.869 -17.020 5.789 1.00 0.98 C ATOM 790 C SER A 54 -3.010 -16.905 4.272 1.00 0.88 C ATOM 791 O SER A 54 -3.425 -17.852 3.600 1.00 0.97 O ATOM 792 CB SER A 54 -4.217 -16.779 6.464 1.00 1.07 C ATOM 793 OG SER A 54 -4.118 -16.944 7.869 1.00 1.58 O ATOM 0 H SER A 54 -2.292 -15.193 6.626 1.00 0.89 H new ATOM 0 HA SER A 54 -2.526 -18.028 6.023 1.00 0.98 H new ATOM 0 HB2 SER A 54 -4.567 -15.772 6.236 1.00 1.07 H new ATOM 0 HB3 SER A 54 -4.957 -17.472 6.064 1.00 1.07 H new ATOM 0 HG SER A 54 -4.993 -16.783 8.280 1.00 1.58 H new ATOM 799 N SER A 55 -2.653 -15.739 3.747 1.00 0.71 N ATOM 800 CA SER A 55 -2.709 -15.473 2.315 1.00 0.61 C ATOM 801 C SER A 55 -1.770 -16.409 1.558 1.00 0.63 C ATOM 802 O SER A 55 -0.639 -16.651 1.987 1.00 0.71 O ATOM 803 CB SER A 55 -2.320 -14.013 2.031 1.00 0.55 C ATOM 804 OG SER A 55 -2.198 -13.766 0.639 1.00 0.54 O ATOM 0 H SER A 55 -2.317 -14.952 4.302 1.00 0.71 H new ATOM 0 HA SER A 55 -3.730 -15.647 1.975 1.00 0.61 H new ATOM 0 HB2 SER A 55 -3.071 -13.347 2.455 1.00 0.55 H new ATOM 0 HB3 SER A 55 -1.376 -13.785 2.526 1.00 0.55 H new ATOM 0 HG SER A 55 -1.251 -13.770 0.388 1.00 0.54 H new ATOM 810 N GLU A 56 -2.244 -16.934 0.436 1.00 0.61 N ATOM 811 CA GLU A 56 -1.422 -17.775 -0.421 1.00 0.69 C ATOM 812 C GLU A 56 -0.575 -16.914 -1.337 1.00 0.60 C ATOM 813 O GLU A 56 0.340 -17.396 -2.005 1.00 0.70 O ATOM 814 CB GLU A 56 -2.291 -18.699 -1.250 1.00 0.80 C ATOM 815 CG GLU A 56 -3.020 -19.733 -0.428 1.00 1.19 C ATOM 816 CD GLU A 56 -2.078 -20.594 0.386 1.00 2.20 C ATOM 817 OE1 GLU A 56 -1.361 -21.428 -0.208 1.00 2.89 O ATOM 818 OE2 GLU A 56 -2.041 -20.431 1.623 1.00 2.66 O ATOM 0 H GLU A 56 -3.196 -16.791 0.098 1.00 0.61 H new ATOM 0 HA GLU A 56 -0.770 -18.378 0.211 1.00 0.69 H new ATOM 0 HB2 GLU A 56 -3.019 -18.104 -1.801 1.00 0.80 H new ATOM 0 HB3 GLU A 56 -1.669 -19.205 -1.989 1.00 0.80 H new ATOM 0 HG2 GLU A 56 -3.720 -19.233 0.241 1.00 1.19 H new ATOM 0 HG3 GLU A 56 -3.609 -20.369 -1.089 1.00 1.19 H new ATOM 825 N LYS A 57 -0.905 -15.634 -1.372 1.00 0.46 N ATOM 826 CA LYS A 57 -0.209 -14.683 -2.217 1.00 0.39 C ATOM 827 C LYS A 57 0.626 -13.759 -1.356 1.00 0.32 C ATOM 828 O LYS A 57 0.517 -13.772 -0.130 1.00 0.39 O ATOM 829 CB LYS A 57 -1.200 -13.849 -3.038 1.00 0.41 C ATOM 830 CG LYS A 57 -2.545 -14.523 -3.292 1.00 0.56 C ATOM 831 CD LYS A 57 -2.432 -15.758 -4.168 1.00 0.89 C ATOM 832 CE LYS A 57 -1.899 -15.438 -5.556 1.00 1.84 C ATOM 833 NZ LYS A 57 -2.739 -14.436 -6.271 1.00 2.59 N ATOM 0 H LYS A 57 -1.659 -15.228 -0.818 1.00 0.46 H new ATOM 0 HA LYS A 57 0.431 -15.238 -2.903 1.00 0.39 H new ATOM 0 HB2 LYS A 57 -1.374 -12.905 -2.522 1.00 0.41 H new ATOM 0 HB3 LYS A 57 -0.743 -13.608 -3.998 1.00 0.41 H new ATOM 0 HG2 LYS A 57 -2.992 -14.801 -2.338 1.00 0.56 H new ATOM 0 HG3 LYS A 57 -3.220 -13.809 -3.765 1.00 0.56 H new ATOM 0 HD2 LYS A 57 -1.774 -16.482 -3.687 1.00 0.89 H new ATOM 0 HD3 LYS A 57 -3.412 -16.228 -4.257 1.00 0.89 H new ATOM 0 HE2 LYS A 57 -0.880 -15.060 -5.473 1.00 1.84 H new ATOM 0 HE3 LYS A 57 -1.852 -16.354 -6.144 1.00 1.84 H new ATOM 0 HZ1 LYS A 57 -2.450 -14.389 -7.269 1.00 2.59 H new ATOM 0 HZ2 LYS A 57 -3.739 -14.717 -6.213 1.00 2.59 H new ATOM 0 HZ3 LYS A 57 -2.616 -13.502 -5.830 1.00 2.59 H new ATOM 847 N MET A 58 1.444 -12.957 -2.009 1.00 0.27 N ATOM 848 CA MET A 58 2.339 -12.036 -1.332 1.00 0.25 C ATOM 849 C MET A 58 2.157 -10.665 -1.960 1.00 0.23 C ATOM 850 O MET A 58 2.476 -10.464 -3.124 1.00 0.29 O ATOM 851 CB MET A 58 3.784 -12.505 -1.500 1.00 0.29 C ATOM 852 CG MET A 58 3.903 -13.955 -1.960 1.00 0.42 C ATOM 853 SD MET A 58 3.569 -15.135 -0.638 1.00 1.78 S ATOM 854 CE MET A 58 3.707 -16.685 -1.526 1.00 1.53 C ATOM 0 H MET A 58 1.508 -12.925 -3.027 1.00 0.27 H new ATOM 0 HA MET A 58 2.114 -11.994 -0.266 1.00 0.25 H new ATOM 0 HB2 MET A 58 4.285 -11.861 -2.222 1.00 0.29 H new ATOM 0 HB3 MET A 58 4.308 -12.389 -0.551 1.00 0.29 H new ATOM 0 HG2 MET A 58 3.208 -14.129 -2.781 1.00 0.42 H new ATOM 0 HG3 MET A 58 4.906 -14.127 -2.350 1.00 0.42 H new ATOM 0 HE1 MET A 58 3.526 -17.514 -0.842 1.00 1.53 H new ATOM 0 HE2 MET A 58 2.971 -16.711 -2.330 1.00 1.53 H new ATOM 0 HE3 MET A 58 4.708 -16.775 -1.948 1.00 1.53 H new ATOM 864 N MET A 59 1.616 -9.727 -1.220 1.00 0.20 N ATOM 865 CA MET A 59 1.252 -8.453 -1.816 1.00 0.21 C ATOM 866 C MET A 59 1.208 -7.335 -0.796 1.00 0.18 C ATOM 867 O MET A 59 0.759 -7.529 0.327 1.00 0.26 O ATOM 868 CB MET A 59 -0.103 -8.574 -2.515 1.00 0.27 C ATOM 869 CG MET A 59 -0.039 -8.360 -4.018 1.00 0.64 C ATOM 870 SD MET A 59 -1.616 -8.647 -4.846 1.00 1.30 S ATOM 871 CE MET A 59 -1.945 -10.345 -4.379 1.00 0.62 C ATOM 0 H MET A 59 1.419 -9.813 -0.223 1.00 0.20 H new ATOM 0 HA MET A 59 2.023 -8.200 -2.544 1.00 0.21 H new ATOM 0 HB2 MET A 59 -0.517 -9.562 -2.315 1.00 0.27 H new ATOM 0 HB3 MET A 59 -0.791 -7.847 -2.083 1.00 0.27 H new ATOM 0 HG2 MET A 59 0.289 -7.340 -4.219 1.00 0.64 H new ATOM 0 HG3 MET A 59 0.713 -9.026 -4.441 1.00 0.64 H new ATOM 0 HE1 MET A 59 -2.429 -10.863 -5.207 1.00 0.62 H new ATOM 0 HE2 MET A 59 -1.007 -10.844 -4.138 1.00 0.62 H new ATOM 0 HE3 MET A 59 -2.600 -10.362 -3.508 1.00 0.62 H new ATOM 881 N LEU A 60 1.676 -6.169 -1.204 1.00 0.12 N ATOM 882 CA LEU A 60 1.521 -4.951 -0.408 1.00 0.10 C ATOM 883 C LEU A 60 0.521 -3.994 -1.063 1.00 0.10 C ATOM 884 O LEU A 60 0.232 -4.093 -2.254 1.00 0.13 O ATOM 885 CB LEU A 60 2.843 -4.208 -0.252 1.00 0.13 C ATOM 886 CG LEU A 60 3.619 -4.471 1.030 1.00 0.11 C ATOM 887 CD1 LEU A 60 4.427 -5.745 0.952 1.00 0.12 C ATOM 888 CD2 LEU A 60 4.529 -3.310 1.311 1.00 0.14 C ATOM 0 H LEU A 60 2.170 -6.033 -2.086 1.00 0.12 H new ATOM 0 HA LEU A 60 1.161 -5.266 0.571 1.00 0.10 H new ATOM 0 HB2 LEU A 60 3.482 -4.466 -1.097 1.00 0.13 H new ATOM 0 HB3 LEU A 60 2.644 -3.138 -0.318 1.00 0.13 H new ATOM 0 HG LEU A 60 2.898 -4.588 1.839 1.00 0.11 H new ATOM 0 HD11 LEU A 60 4.965 -5.893 1.889 1.00 0.12 H new ATOM 0 HD12 LEU A 60 3.759 -6.589 0.780 1.00 0.12 H new ATOM 0 HD13 LEU A 60 5.141 -5.673 0.131 1.00 0.12 H new ATOM 0 HD21 LEU A 60 5.085 -3.498 2.229 1.00 0.14 H new ATOM 0 HD22 LEU A 60 5.227 -3.186 0.483 1.00 0.14 H new ATOM 0 HD23 LEU A 60 3.936 -2.402 1.425 1.00 0.14 H new ATOM 900 N ARG A 61 0.011 -3.064 -0.268 1.00 0.10 N ATOM 901 CA ARG A 61 -0.863 -2.001 -0.754 1.00 0.11 C ATOM 902 C ARG A 61 -0.782 -0.784 0.170 1.00 0.11 C ATOM 903 O ARG A 61 -1.205 -0.842 1.317 1.00 0.11 O ATOM 904 CB ARG A 61 -2.312 -2.481 -0.870 1.00 0.16 C ATOM 905 CG ARG A 61 -3.226 -1.492 -1.571 1.00 0.32 C ATOM 906 CD ARG A 61 -4.682 -1.775 -1.253 1.00 0.56 C ATOM 907 NE ARG A 61 -4.985 -3.204 -1.274 1.00 1.35 N ATOM 908 CZ ARG A 61 -6.209 -3.701 -1.433 1.00 1.67 C ATOM 909 NH1 ARG A 61 -7.219 -2.900 -1.722 1.00 1.46 N ATOM 910 NH2 ARG A 61 -6.412 -5.008 -1.360 1.00 2.72 N ATOM 0 H ARG A 61 0.191 -3.024 0.735 1.00 0.10 H new ATOM 0 HA ARG A 61 -0.522 -1.716 -1.749 1.00 0.11 H new ATOM 0 HB2 ARG A 61 -2.330 -3.427 -1.412 1.00 0.16 H new ATOM 0 HB3 ARG A 61 -2.702 -2.678 0.129 1.00 0.16 H new ATOM 0 HG2 ARG A 61 -2.974 -0.477 -1.263 1.00 0.32 H new ATOM 0 HG3 ARG A 61 -3.068 -1.547 -2.648 1.00 0.32 H new ATOM 0 HD2 ARG A 61 -4.923 -1.369 -0.271 1.00 0.56 H new ATOM 0 HD3 ARG A 61 -5.316 -1.260 -1.975 1.00 0.56 H new ATOM 0 HE ARG A 61 -4.212 -3.860 -1.160 1.00 1.35 H new ATOM 0 HH11 ARG A 61 -7.062 -1.897 -1.824 1.00 1.46 H new ATOM 0 HH12 ARG A 61 -8.156 -3.284 -1.843 1.00 1.46 H new ATOM 0 HH21 ARG A 61 -5.629 -5.637 -1.181 1.00 2.72 H new ATOM 0 HH22 ARG A 61 -7.352 -5.386 -1.482 1.00 2.72 H new ATOM 924 N LEU A 62 -0.253 0.315 -0.341 1.00 0.11 N ATOM 925 CA LEU A 62 -0.072 1.531 0.445 1.00 0.11 C ATOM 926 C LEU A 62 -1.265 2.480 0.283 1.00 0.15 C ATOM 927 O LEU A 62 -1.512 3.014 -0.792 1.00 0.19 O ATOM 928 CB LEU A 62 1.253 2.196 0.050 1.00 0.12 C ATOM 929 CG LEU A 62 2.458 1.668 0.839 1.00 0.20 C ATOM 930 CD1 LEU A 62 3.771 1.935 0.129 1.00 0.90 C ATOM 931 CD2 LEU A 62 2.506 2.292 2.212 1.00 0.86 C ATOM 0 H LEU A 62 0.063 0.393 -1.308 1.00 0.11 H new ATOM 0 HA LEU A 62 -0.027 1.274 1.503 1.00 0.11 H new ATOM 0 HB2 LEU A 62 1.427 2.038 -1.014 1.00 0.12 H new ATOM 0 HB3 LEU A 62 1.171 3.272 0.203 1.00 0.12 H new ATOM 0 HG LEU A 62 2.328 0.589 0.923 1.00 0.20 H new ATOM 0 HD11 LEU A 62 4.594 1.543 0.727 1.00 0.90 H new ATOM 0 HD12 LEU A 62 3.764 1.445 -0.845 1.00 0.90 H new ATOM 0 HD13 LEU A 62 3.900 3.009 -0.006 1.00 0.90 H new ATOM 0 HD21 LEU A 62 3.367 1.906 2.757 1.00 0.86 H new ATOM 0 HD22 LEU A 62 2.592 3.374 2.117 1.00 0.86 H new ATOM 0 HD23 LEU A 62 1.593 2.047 2.755 1.00 0.86 H new ATOM 943 N ILE A 63 -1.983 2.681 1.378 1.00 0.17 N ATOM 944 CA ILE A 63 -3.236 3.437 1.403 1.00 0.23 C ATOM 945 C ILE A 63 -2.961 4.924 1.610 1.00 0.21 C ATOM 946 O ILE A 63 -2.577 5.326 2.700 1.00 0.25 O ATOM 947 CB ILE A 63 -4.126 2.980 2.592 1.00 0.30 C ATOM 948 CG1 ILE A 63 -4.033 1.467 2.825 1.00 0.30 C ATOM 949 CG2 ILE A 63 -5.575 3.401 2.390 1.00 0.40 C ATOM 950 CD1 ILE A 63 -4.418 0.625 1.642 1.00 0.33 C ATOM 0 H ILE A 63 -1.711 2.319 2.292 1.00 0.17 H new ATOM 0 HA ILE A 63 -3.736 3.261 0.450 1.00 0.23 H new ATOM 0 HB ILE A 63 -3.745 3.477 3.484 1.00 0.30 H new ATOM 0 HG12 ILE A 63 -3.011 1.220 3.113 1.00 0.30 H new ATOM 0 HG13 ILE A 63 -4.674 1.203 3.666 1.00 0.30 H new ATOM 0 HG21 ILE A 63 -6.173 3.067 3.238 1.00 0.40 H new ATOM 0 HG22 ILE A 63 -5.631 4.487 2.312 1.00 0.40 H new ATOM 0 HG23 ILE A 63 -5.960 2.951 1.475 1.00 0.40 H new ATOM 0 HD11 ILE A 63 -4.322 -0.430 1.899 1.00 0.33 H new ATOM 0 HD12 ILE A 63 -5.450 0.838 1.364 1.00 0.33 H new ATOM 0 HD13 ILE A 63 -3.762 0.855 0.803 1.00 0.33 H new ATOM 962 N GLY A 64 -3.160 5.738 0.584 1.00 0.27 N ATOM 963 CA GLY A 64 -2.943 7.169 0.730 1.00 0.30 C ATOM 964 C GLY A 64 -4.117 7.857 1.393 1.00 0.35 C ATOM 965 O GLY A 64 -5.261 7.501 1.128 1.00 0.48 O ATOM 0 H GLY A 64 -3.466 5.440 -0.342 1.00 0.27 H new ATOM 0 HA2 GLY A 64 -2.042 7.341 1.320 1.00 0.30 H new ATOM 0 HA3 GLY A 64 -2.771 7.611 -0.251 1.00 0.30 H new ATOM 969 N LYS A 65 -3.838 8.834 2.260 1.00 0.30 N ATOM 970 CA LYS A 65 -4.894 9.574 2.943 1.00 0.33 C ATOM 971 C LYS A 65 -5.846 10.185 1.932 1.00 0.38 C ATOM 972 O LYS A 65 -5.418 10.836 0.976 1.00 0.41 O ATOM 973 CB LYS A 65 -4.344 10.704 3.816 1.00 0.34 C ATOM 974 CG LYS A 65 -3.794 10.279 5.171 1.00 0.36 C ATOM 975 CD LYS A 65 -2.405 9.694 5.069 1.00 0.40 C ATOM 976 CE LYS A 65 -1.603 9.918 6.343 1.00 0.43 C ATOM 977 NZ LYS A 65 -1.278 11.355 6.560 1.00 1.15 N ATOM 0 H LYS A 65 -2.892 9.128 2.503 1.00 0.30 H new ATOM 0 HA LYS A 65 -5.410 8.856 3.581 1.00 0.33 H new ATOM 0 HB2 LYS A 65 -3.552 11.212 3.265 1.00 0.34 H new ATOM 0 HB3 LYS A 65 -5.138 11.433 3.978 1.00 0.34 H new ATOM 0 HG2 LYS A 65 -3.775 11.140 5.839 1.00 0.36 H new ATOM 0 HG3 LYS A 65 -4.463 9.544 5.618 1.00 0.36 H new ATOM 0 HD2 LYS A 65 -2.475 8.625 4.866 1.00 0.40 H new ATOM 0 HD3 LYS A 65 -1.882 10.145 4.226 1.00 0.40 H new ATOM 0 HE2 LYS A 65 -2.168 9.543 7.196 1.00 0.43 H new ATOM 0 HE3 LYS A 65 -0.679 9.342 6.294 1.00 0.43 H new ATOM 0 HZ1 LYS A 65 -1.442 11.601 7.557 1.00 1.15 H new ATOM 0 HZ2 LYS A 65 -0.280 11.525 6.321 1.00 1.15 H new ATOM 0 HZ3 LYS A 65 -1.884 11.943 5.954 1.00 1.15 H new ATOM 991 N VAL A 66 -7.130 9.982 2.154 1.00 0.42 N ATOM 992 CA VAL A 66 -8.145 10.538 1.280 1.00 0.51 C ATOM 993 C VAL A 66 -8.363 12.003 1.615 1.00 0.57 C ATOM 994 O VAL A 66 -8.147 12.431 2.751 1.00 0.61 O ATOM 995 CB VAL A 66 -9.473 9.758 1.379 1.00 0.57 C ATOM 996 CG1 VAL A 66 -10.047 9.823 2.786 1.00 0.58 C ATOM 997 CG2 VAL A 66 -10.488 10.255 0.355 1.00 0.69 C ATOM 0 H VAL A 66 -7.496 9.435 2.934 1.00 0.42 H new ATOM 0 HA VAL A 66 -7.793 10.450 0.252 1.00 0.51 H new ATOM 0 HB VAL A 66 -9.255 8.714 1.153 1.00 0.57 H new ATOM 0 HG11 VAL A 66 -10.982 9.264 2.824 1.00 0.58 H new ATOM 0 HG12 VAL A 66 -9.336 9.389 3.489 1.00 0.58 H new ATOM 0 HG13 VAL A 66 -10.234 10.863 3.055 1.00 0.58 H new ATOM 0 HG21 VAL A 66 -11.412 9.685 0.452 1.00 0.69 H new ATOM 0 HG22 VAL A 66 -10.694 11.311 0.530 1.00 0.69 H new ATOM 0 HG23 VAL A 66 -10.085 10.125 -0.649 1.00 0.69 H new ATOM 1294 N GLN A 85 -7.165 6.592 -2.150 1.00 0.51 N ATOM 1295 CA GLN A 85 -6.382 6.034 -3.246 1.00 0.52 C ATOM 1296 C GLN A 85 -5.201 5.255 -2.702 1.00 0.43 C ATOM 1297 O GLN A 85 -4.333 5.789 -2.015 1.00 0.54 O ATOM 1298 CB GLN A 85 -5.907 7.123 -4.226 1.00 0.62 C ATOM 1299 CG GLN A 85 -6.261 8.546 -3.812 1.00 0.85 C ATOM 1300 CD GLN A 85 -5.529 9.003 -2.564 1.00 0.87 C ATOM 1301 OE1 GLN A 85 -4.297 8.554 -2.398 1.00 1.78 O flip ATOM 1302 NE2 GLN A 85 -6.065 9.768 -1.769 1.00 0.97 N flip ATOM 0 HA GLN A 85 -7.029 5.357 -3.804 1.00 0.52 H new ATOM 0 HB2 GLN A 85 -4.825 7.049 -4.335 1.00 0.62 H new ATOM 0 HB3 GLN A 85 -6.340 6.925 -5.206 1.00 0.62 H new ATOM 0 HG2 GLN A 85 -6.028 9.225 -4.632 1.00 0.85 H new ATOM 0 HG3 GLN A 85 -7.335 8.611 -3.640 1.00 0.85 H new ATOM 0 HE21 GLN A 85 -7.018 10.091 -1.935 1.00 0.97 H new ATOM 0 HE22 GLN A 85 -5.557 10.082 -0.942 1.00 0.97 H new ATOM 1311 N ARG A 86 -5.185 3.980 -3.010 1.00 0.31 N ATOM 1312 CA ARG A 86 -4.188 3.084 -2.479 1.00 0.27 C ATOM 1313 C ARG A 86 -3.265 2.607 -3.594 1.00 0.26 C ATOM 1314 O ARG A 86 -3.686 2.455 -4.738 1.00 0.40 O ATOM 1315 CB ARG A 86 -4.867 1.885 -1.815 1.00 0.36 C ATOM 1316 CG ARG A 86 -6.110 2.251 -1.011 1.00 0.72 C ATOM 1317 CD ARG A 86 -6.934 1.018 -0.668 1.00 0.54 C ATOM 1318 NE ARG A 86 -7.820 1.213 0.483 1.00 1.21 N ATOM 1319 CZ ARG A 86 -8.700 0.297 0.903 1.00 1.48 C ATOM 1320 NH1 ARG A 86 -8.892 -0.811 0.198 1.00 1.48 N ATOM 1321 NH2 ARG A 86 -9.406 0.500 2.005 1.00 2.29 N ATOM 0 H ARG A 86 -5.860 3.537 -3.633 1.00 0.31 H new ATOM 0 HA ARG A 86 -3.596 3.616 -1.734 1.00 0.27 H new ATOM 0 HB2 ARG A 86 -5.142 1.163 -2.584 1.00 0.36 H new ATOM 0 HB3 ARG A 86 -4.151 1.392 -1.157 1.00 0.36 H new ATOM 0 HG2 ARG A 86 -5.815 2.760 -0.093 1.00 0.72 H new ATOM 0 HG3 ARG A 86 -6.721 2.951 -1.581 1.00 0.72 H new ATOM 0 HD2 ARG A 86 -7.533 0.737 -1.535 1.00 0.54 H new ATOM 0 HD3 ARG A 86 -6.261 0.186 -0.462 1.00 0.54 H new ATOM 0 HE ARG A 86 -7.763 2.095 0.992 1.00 1.21 H new ATOM 0 HH11 ARG A 86 -8.369 -0.964 -0.664 1.00 1.48 H new ATOM 0 HH12 ARG A 86 -9.563 -1.509 0.518 1.00 1.48 H new ATOM 0 HH21 ARG A 86 -9.281 1.359 2.540 1.00 2.29 H new ATOM 0 HH22 ARG A 86 -10.075 -0.203 2.319 1.00 2.29 H new ATOM 1335 N HIS A 87 -2.013 2.374 -3.252 1.00 0.19 N ATOM 1336 CA HIS A 87 -1.012 1.938 -4.214 1.00 0.18 C ATOM 1337 C HIS A 87 -0.659 0.478 -3.958 1.00 0.15 C ATOM 1338 O HIS A 87 -0.066 0.154 -2.937 1.00 0.14 O ATOM 1339 CB HIS A 87 0.242 2.809 -4.079 1.00 0.21 C ATOM 1340 CG HIS A 87 -0.031 4.280 -4.195 1.00 0.28 C ATOM 1341 ND1 HIS A 87 -0.176 4.933 -5.397 1.00 0.41 N ATOM 1342 CD2 HIS A 87 -0.193 5.225 -3.238 1.00 0.36 C ATOM 1343 CE1 HIS A 87 -0.412 6.213 -5.175 1.00 0.50 C ATOM 1344 NE2 HIS A 87 -0.429 6.414 -3.873 1.00 0.47 N ATOM 0 H HIS A 87 -1.658 2.481 -2.302 1.00 0.19 H new ATOM 0 HA HIS A 87 -1.410 2.037 -5.224 1.00 0.18 H new ATOM 0 HB2 HIS A 87 0.710 2.610 -3.115 1.00 0.21 H new ATOM 0 HB3 HIS A 87 0.959 2.520 -4.847 1.00 0.21 H new ATOM 0 HD2 HIS A 87 -0.145 5.069 -2.170 1.00 0.36 H new ATOM 0 HE1 HIS A 87 -0.565 6.967 -5.932 1.00 0.50 H new ATOM 0 HE2 HIS A 87 -0.592 7.310 -3.413 1.00 0.47 H new ATOM 1353 N MET A 88 -1.014 -0.396 -4.881 1.00 0.16 N ATOM 1354 CA MET A 88 -0.834 -1.830 -4.674 1.00 0.15 C ATOM 1355 C MET A 88 0.305 -2.373 -5.515 1.00 0.20 C ATOM 1356 O MET A 88 0.375 -2.111 -6.714 1.00 0.30 O ATOM 1357 CB MET A 88 -2.109 -2.596 -5.022 1.00 0.20 C ATOM 1358 CG MET A 88 -1.992 -4.088 -4.758 1.00 0.23 C ATOM 1359 SD MET A 88 -3.446 -5.015 -5.282 1.00 0.32 S ATOM 1360 CE MET A 88 -4.719 -4.199 -4.328 1.00 0.42 C ATOM 0 H MET A 88 -1.427 -0.145 -5.779 1.00 0.16 H new ATOM 0 HA MET A 88 -0.598 -1.970 -3.619 1.00 0.15 H new ATOM 0 HB2 MET A 88 -2.939 -2.193 -4.441 1.00 0.20 H new ATOM 0 HB3 MET A 88 -2.348 -2.436 -6.073 1.00 0.20 H new ATOM 0 HG2 MET A 88 -1.115 -4.475 -5.277 1.00 0.23 H new ATOM 0 HG3 MET A 88 -1.829 -4.251 -3.693 1.00 0.23 H new ATOM 0 HE1 MET A 88 -5.372 -4.947 -3.879 1.00 0.42 H new ATOM 0 HE2 MET A 88 -4.258 -3.601 -3.542 1.00 0.42 H new ATOM 0 HE3 MET A 88 -5.304 -3.551 -4.981 1.00 0.42 H new ATOM 1370 N PHE A 89 1.200 -3.124 -4.888 1.00 0.18 N ATOM 1371 CA PHE A 89 2.245 -3.803 -5.613 1.00 0.28 C ATOM 1372 C PHE A 89 2.124 -5.299 -5.354 1.00 0.31 C ATOM 1373 O PHE A 89 1.776 -5.713 -4.248 1.00 0.43 O ATOM 1374 CB PHE A 89 3.599 -3.270 -5.151 1.00 0.34 C ATOM 1375 CG PHE A 89 3.493 -1.923 -4.486 1.00 0.57 C ATOM 1376 CD1 PHE A 89 3.446 -0.762 -5.244 1.00 0.81 C ATOM 1377 CD2 PHE A 89 3.458 -1.818 -3.108 1.00 0.93 C ATOM 1378 CE1 PHE A 89 3.363 0.475 -4.637 1.00 1.17 C ATOM 1379 CE2 PHE A 89 3.378 -0.584 -2.494 1.00 1.26 C ATOM 1380 CZ PHE A 89 3.265 0.559 -3.262 1.00 1.33 C ATOM 0 H PHE A 89 1.217 -3.273 -3.879 1.00 0.18 H new ATOM 0 HA PHE A 89 2.154 -3.625 -6.685 1.00 0.28 H new ATOM 0 HB2 PHE A 89 4.047 -3.980 -4.456 1.00 0.34 H new ATOM 0 HB3 PHE A 89 4.268 -3.197 -6.008 1.00 0.34 H new ATOM 0 HD1 PHE A 89 3.475 -0.827 -6.322 1.00 0.81 H new ATOM 0 HD2 PHE A 89 3.494 -2.713 -2.504 1.00 0.93 H new ATOM 0 HE1 PHE A 89 3.375 1.374 -5.235 1.00 1.17 H new ATOM 0 HE2 PHE A 89 3.404 -0.512 -1.417 1.00 1.26 H new ATOM 0 HZ PHE A 89 3.100 1.516 -2.788 1.00 1.33 H new ATOM 1390 N SER A 90 2.369 -6.106 -6.368 1.00 0.26 N ATOM 1391 CA SER A 90 2.300 -7.546 -6.210 1.00 0.26 C ATOM 1392 C SER A 90 3.695 -8.132 -6.074 1.00 0.23 C ATOM 1393 O SER A 90 4.558 -7.921 -6.922 1.00 0.24 O ATOM 1394 CB SER A 90 1.547 -8.182 -7.376 1.00 0.28 C ATOM 1395 OG SER A 90 0.220 -7.686 -7.449 1.00 0.94 O ATOM 0 H SER A 90 2.617 -5.791 -7.306 1.00 0.26 H new ATOM 0 HA SER A 90 1.749 -7.768 -5.296 1.00 0.26 H new ATOM 0 HB2 SER A 90 2.070 -7.974 -8.309 1.00 0.28 H new ATOM 0 HB3 SER A 90 1.529 -9.265 -7.256 1.00 0.28 H new ATOM 0 HG SER A 90 -0.287 -7.991 -6.668 1.00 0.94 H new ATOM 1401 N PHE A 91 3.909 -8.852 -4.989 1.00 0.21 N ATOM 1402 CA PHE A 91 5.221 -9.395 -4.675 1.00 0.21 C ATOM 1403 C PHE A 91 5.231 -10.906 -4.885 1.00 0.23 C ATOM 1404 O PHE A 91 4.227 -11.581 -4.676 1.00 0.28 O ATOM 1405 CB PHE A 91 5.583 -9.035 -3.224 1.00 0.30 C ATOM 1406 CG PHE A 91 5.541 -7.546 -2.962 1.00 0.63 C ATOM 1407 CD1 PHE A 91 4.353 -6.842 -2.983 1.00 0.99 C ATOM 1408 CD2 PHE A 91 6.699 -6.859 -2.672 1.00 0.91 C ATOM 1409 CE1 PHE A 91 4.335 -5.480 -2.719 1.00 1.29 C ATOM 1410 CE2 PHE A 91 6.682 -5.511 -2.411 1.00 1.20 C ATOM 1411 CZ PHE A 91 5.431 -4.807 -2.525 1.00 1.33 C ATOM 0 H PHE A 91 3.187 -9.077 -4.305 1.00 0.21 H new ATOM 0 HA PHE A 91 5.967 -8.962 -5.341 1.00 0.21 H new ATOM 0 HB2 PHE A 91 4.893 -9.538 -2.547 1.00 0.30 H new ATOM 0 HB3 PHE A 91 6.581 -9.411 -2.999 1.00 0.30 H new ATOM 0 HD1 PHE A 91 3.430 -7.356 -3.207 1.00 0.99 H new ATOM 0 HD2 PHE A 91 7.639 -7.391 -2.649 1.00 0.91 H new ATOM 0 HE1 PHE A 91 3.387 -4.965 -2.673 1.00 1.29 H new ATOM 0 HE2 PHE A 91 7.585 -4.991 -2.127 1.00 1.20 H new ATOM 0 HZ PHE A 91 5.403 -3.730 -2.450 1.00 1.33 H new ATOM 1421 N ASN A 92 6.357 -11.435 -5.322 1.00 0.31 N ATOM 1422 CA ASN A 92 6.444 -12.847 -5.665 1.00 0.39 C ATOM 1423 C ASN A 92 7.087 -13.631 -4.540 1.00 0.35 C ATOM 1424 O ASN A 92 7.229 -14.852 -4.616 1.00 0.42 O ATOM 1425 CB ASN A 92 7.251 -13.039 -6.947 1.00 0.51 C ATOM 1426 CG ASN A 92 6.668 -12.285 -8.123 1.00 0.80 C ATOM 1427 OD1 ASN A 92 7.059 -11.152 -8.401 1.00 1.53 O ATOM 1428 ND2 ASN A 92 5.723 -12.900 -8.814 1.00 1.27 N ATOM 0 H ASN A 92 7.224 -10.913 -5.449 1.00 0.31 H new ATOM 0 HA ASN A 92 5.431 -13.217 -5.822 1.00 0.39 H new ATOM 0 HB2 ASN A 92 8.276 -12.707 -6.780 1.00 0.51 H new ATOM 0 HB3 ASN A 92 7.296 -14.101 -7.188 1.00 0.51 H new ATOM 0 HD21 ASN A 92 5.289 -12.434 -9.611 1.00 1.27 H new ATOM 0 HD22 ASN A 92 5.428 -13.840 -8.550 1.00 1.27 H new ATOM 1435 N ASN A 93 7.489 -12.925 -3.501 1.00 0.30 N ATOM 1436 CA ASN A 93 8.150 -13.552 -2.373 1.00 0.32 C ATOM 1437 C ASN A 93 7.527 -13.085 -1.063 1.00 0.28 C ATOM 1438 O ASN A 93 7.444 -11.883 -0.789 1.00 0.23 O ATOM 1439 CB ASN A 93 9.638 -13.207 -2.405 1.00 0.37 C ATOM 1440 CG ASN A 93 10.471 -14.043 -1.448 1.00 0.44 C ATOM 1441 OD1 ASN A 93 9.983 -14.535 -0.431 1.00 0.71 O ATOM 1442 ND2 ASN A 93 11.746 -14.187 -1.761 1.00 0.83 N ATOM 0 H ASN A 93 7.369 -11.916 -3.415 1.00 0.30 H new ATOM 0 HA ASN A 93 8.028 -14.633 -2.441 1.00 0.32 H new ATOM 0 HB2 ASN A 93 10.014 -13.346 -3.419 1.00 0.37 H new ATOM 0 HB3 ASN A 93 9.764 -12.153 -2.159 1.00 0.37 H new ATOM 0 HD21 ASN A 93 12.364 -14.722 -1.150 1.00 0.83 H new ATOM 0 HD22 ASN A 93 12.113 -13.764 -2.613 1.00 0.83 H new ATOM 1449 N ARG A 94 7.089 -14.056 -0.265 1.00 0.34 N ATOM 1450 CA ARG A 94 6.497 -13.802 1.047 1.00 0.37 C ATOM 1451 C ARG A 94 7.459 -13.028 1.940 1.00 0.30 C ATOM 1452 O ARG A 94 7.048 -12.178 2.725 1.00 0.27 O ATOM 1453 CB ARG A 94 6.127 -15.134 1.715 1.00 0.57 C ATOM 1454 CG ARG A 94 5.708 -15.009 3.167 1.00 0.90 C ATOM 1455 CD ARG A 94 4.395 -14.278 3.283 1.00 0.71 C ATOM 1456 NE ARG A 94 4.033 -13.999 4.670 1.00 0.99 N ATOM 1457 CZ ARG A 94 3.092 -13.129 5.019 1.00 1.35 C ATOM 1458 NH1 ARG A 94 2.402 -12.500 4.079 1.00 2.16 N ATOM 1459 NH2 ARG A 94 2.839 -12.893 6.301 1.00 1.70 N ATOM 0 H ARG A 94 7.135 -15.045 -0.511 1.00 0.34 H new ATOM 0 HA ARG A 94 5.599 -13.200 0.908 1.00 0.37 H new ATOM 0 HB2 ARG A 94 5.315 -15.595 1.153 1.00 0.57 H new ATOM 0 HB3 ARG A 94 6.981 -15.808 1.652 1.00 0.57 H new ATOM 0 HG2 ARG A 94 5.618 -16.000 3.611 1.00 0.90 H new ATOM 0 HG3 ARG A 94 6.477 -14.477 3.728 1.00 0.90 H new ATOM 0 HD2 ARG A 94 4.454 -13.340 2.730 1.00 0.71 H new ATOM 0 HD3 ARG A 94 3.609 -14.873 2.818 1.00 0.71 H new ATOM 0 HE ARG A 94 4.528 -14.498 5.409 1.00 0.99 H new ATOM 0 HH11 ARG A 94 2.595 -12.685 3.095 1.00 2.16 H new ATOM 0 HH12 ARG A 94 1.678 -11.831 4.340 1.00 2.16 H new ATOM 0 HH21 ARG A 94 3.368 -13.381 7.024 1.00 1.70 H new ATOM 0 HH22 ARG A 94 2.115 -12.224 6.563 1.00 1.70 H new ATOM 1473 N THR A 95 8.738 -13.319 1.795 1.00 0.30 N ATOM 1474 CA THR A 95 9.759 -12.710 2.622 1.00 0.27 C ATOM 1475 C THR A 95 9.952 -11.247 2.248 1.00 0.21 C ATOM 1476 O THR A 95 9.820 -10.362 3.089 1.00 0.18 O ATOM 1477 CB THR A 95 11.091 -13.462 2.480 1.00 0.32 C ATOM 1478 OG1 THR A 95 10.912 -14.840 2.831 1.00 0.40 O ATOM 1479 CG2 THR A 95 12.149 -12.833 3.362 1.00 0.32 C ATOM 0 H THR A 95 9.095 -13.980 1.105 1.00 0.30 H new ATOM 0 HA THR A 95 9.429 -12.768 3.659 1.00 0.27 H new ATOM 0 HB THR A 95 11.422 -13.398 1.443 1.00 0.32 H new ATOM 0 HG1 THR A 95 11.764 -15.315 2.737 1.00 0.40 H new ATOM 0 HG21 THR A 95 13.087 -13.377 3.250 1.00 0.32 H new ATOM 0 HG22 THR A 95 12.296 -11.793 3.069 1.00 0.32 H new ATOM 0 HG23 THR A 95 11.827 -12.875 4.403 1.00 0.32 H new ATOM 1487 N VAL A 96 10.258 -11.011 0.976 1.00 0.23 N ATOM 1488 CA VAL A 96 10.389 -9.661 0.432 1.00 0.21 C ATOM 1489 C VAL A 96 9.243 -8.774 0.873 1.00 0.19 C ATOM 1490 O VAL A 96 9.462 -7.711 1.447 1.00 0.19 O ATOM 1491 CB VAL A 96 10.401 -9.678 -1.107 1.00 0.25 C ATOM 1492 CG1 VAL A 96 10.474 -8.262 -1.659 1.00 0.28 C ATOM 1493 CG2 VAL A 96 11.562 -10.511 -1.624 1.00 0.29 C ATOM 0 H VAL A 96 10.422 -11.750 0.292 1.00 0.23 H new ATOM 0 HA VAL A 96 11.332 -9.268 0.811 1.00 0.21 H new ATOM 0 HB VAL A 96 9.472 -10.133 -1.450 1.00 0.25 H new ATOM 0 HG11 VAL A 96 10.481 -8.296 -2.748 1.00 0.28 H new ATOM 0 HG12 VAL A 96 9.608 -7.694 -1.320 1.00 0.28 H new ATOM 0 HG13 VAL A 96 11.385 -7.780 -1.305 1.00 0.28 H new ATOM 0 HG21 VAL A 96 11.553 -10.511 -2.714 1.00 0.29 H new ATOM 0 HG22 VAL A 96 12.501 -10.087 -1.269 1.00 0.29 H new ATOM 0 HG23 VAL A 96 11.466 -11.534 -1.261 1.00 0.29 H new ATOM 1503 N MET A 97 8.021 -9.215 0.616 1.00 0.19 N ATOM 1504 CA MET A 97 6.864 -8.412 0.940 1.00 0.19 C ATOM 1505 C MET A 97 6.739 -8.219 2.447 1.00 0.17 C ATOM 1506 O MET A 97 6.248 -7.192 2.901 1.00 0.19 O ATOM 1507 CB MET A 97 5.600 -9.032 0.339 1.00 0.21 C ATOM 1508 CG MET A 97 5.089 -10.282 1.039 1.00 0.22 C ATOM 1509 SD MET A 97 3.468 -10.071 1.804 1.00 0.29 S ATOM 1510 CE MET A 97 3.890 -9.339 3.373 1.00 0.17 C ATOM 0 H MET A 97 7.811 -10.117 0.188 1.00 0.19 H new ATOM 0 HA MET A 97 6.991 -7.423 0.499 1.00 0.19 H new ATOM 0 HB2 MET A 97 4.809 -8.282 0.348 1.00 0.21 H new ATOM 0 HB3 MET A 97 5.797 -9.276 -0.705 1.00 0.21 H new ATOM 0 HG2 MET A 97 5.037 -11.097 0.317 1.00 0.22 H new ATOM 0 HG3 MET A 97 5.807 -10.579 1.804 1.00 0.22 H new ATOM 0 HE1 MET A 97 3.028 -9.384 4.039 1.00 0.17 H new ATOM 0 HE2 MET A 97 4.722 -9.886 3.818 1.00 0.17 H new ATOM 0 HE3 MET A 97 4.179 -8.299 3.223 1.00 0.17 H new ATOM 1520 N ASP A 98 7.219 -9.183 3.226 1.00 0.16 N ATOM 1521 CA ASP A 98 7.178 -9.060 4.681 1.00 0.16 C ATOM 1522 C ASP A 98 8.179 -8.007 5.122 1.00 0.15 C ATOM 1523 O ASP A 98 7.969 -7.283 6.094 1.00 0.22 O ATOM 1524 CB ASP A 98 7.488 -10.402 5.352 1.00 0.21 C ATOM 1525 CG ASP A 98 7.539 -10.303 6.864 1.00 0.30 C ATOM 1526 OD1 ASP A 98 6.500 -9.973 7.473 1.00 0.38 O ATOM 1527 OD2 ASP A 98 8.614 -10.559 7.450 1.00 0.39 O ATOM 0 H ASP A 98 7.636 -10.048 2.881 1.00 0.16 H new ATOM 0 HA ASP A 98 6.175 -8.759 4.983 1.00 0.16 H new ATOM 0 HB2 ASP A 98 6.730 -11.131 5.065 1.00 0.21 H new ATOM 0 HB3 ASP A 98 8.444 -10.775 4.984 1.00 0.21 H new ATOM 1532 N ASN A 99 9.243 -7.902 4.349 1.00 0.12 N ATOM 1533 CA ASN A 99 10.322 -6.963 4.616 1.00 0.13 C ATOM 1534 C ASN A 99 9.913 -5.564 4.180 1.00 0.15 C ATOM 1535 O ASN A 99 10.060 -4.593 4.921 1.00 0.24 O ATOM 1536 CB ASN A 99 11.578 -7.396 3.851 1.00 0.22 C ATOM 1537 CG ASN A 99 12.141 -8.720 4.319 1.00 0.71 C ATOM 1538 OD1 ASN A 99 12.616 -9.527 3.381 1.00 1.55 O flip ATOM 1539 ND2 ASN A 99 12.124 -9.036 5.507 1.00 0.50 N flip ATOM 0 H ASN A 99 9.386 -8.468 3.513 1.00 0.12 H new ATOM 0 HA ASN A 99 10.533 -6.954 5.685 1.00 0.13 H new ATOM 0 HB2 ASN A 99 11.342 -7.465 2.789 1.00 0.22 H new ATOM 0 HB3 ASN A 99 12.343 -6.627 3.958 1.00 0.22 H new ATOM 0 HD21 ASN A 99 11.751 -8.389 6.202 1.00 0.50 H new ATOM 0 HD22 ASN A 99 12.483 -9.945 5.798 1.00 0.50 H new ATOM 1546 N ILE A 100 9.399 -5.480 2.964 1.00 0.12 N ATOM 1547 CA ILE A 100 8.897 -4.233 2.403 1.00 0.12 C ATOM 1548 C ILE A 100 7.784 -3.661 3.281 1.00 0.11 C ATOM 1549 O ILE A 100 7.824 -2.491 3.665 1.00 0.13 O ATOM 1550 CB ILE A 100 8.356 -4.477 0.976 1.00 0.11 C ATOM 1551 CG1 ILE A 100 9.489 -4.909 0.050 1.00 0.13 C ATOM 1552 CG2 ILE A 100 7.687 -3.234 0.419 1.00 0.12 C ATOM 1553 CD1 ILE A 100 10.559 -3.858 -0.104 1.00 0.11 C ATOM 0 H ILE A 100 9.317 -6.278 2.334 1.00 0.12 H new ATOM 0 HA ILE A 100 9.718 -3.517 2.363 1.00 0.12 H new ATOM 0 HB ILE A 100 7.611 -5.270 1.034 1.00 0.11 H new ATOM 0 HG12 ILE A 100 9.939 -5.823 0.438 1.00 0.13 H new ATOM 0 HG13 ILE A 100 9.078 -5.147 -0.931 1.00 0.13 H new ATOM 0 HG21 ILE A 100 7.317 -3.439 -0.586 1.00 0.12 H new ATOM 0 HG22 ILE A 100 6.853 -2.951 1.061 1.00 0.12 H new ATOM 0 HG23 ILE A 100 8.409 -2.418 0.381 1.00 0.12 H new ATOM 0 HD11 ILE A 100 11.336 -4.225 -0.774 1.00 0.11 H new ATOM 0 HD12 ILE A 100 10.121 -2.951 -0.520 1.00 0.11 H new ATOM 0 HD13 ILE A 100 10.995 -3.637 0.870 1.00 0.11 H new ATOM 1565 N LYS A 101 6.803 -4.503 3.610 1.00 0.11 N ATOM 1566 CA LYS A 101 5.694 -4.105 4.457 1.00 0.12 C ATOM 1567 C LYS A 101 6.193 -3.567 5.796 1.00 0.11 C ATOM 1568 O LYS A 101 5.780 -2.494 6.236 1.00 0.14 O ATOM 1569 CB LYS A 101 4.747 -5.298 4.662 1.00 0.18 C ATOM 1570 CG LYS A 101 3.781 -5.163 5.835 1.00 0.89 C ATOM 1571 CD LYS A 101 4.362 -5.655 7.162 1.00 0.75 C ATOM 1572 CE LYS A 101 4.975 -7.046 7.052 1.00 0.42 C ATOM 1573 NZ LYS A 101 5.352 -7.612 8.377 1.00 1.11 N ATOM 0 H LYS A 101 6.761 -5.472 3.296 1.00 0.11 H new ATOM 0 HA LYS A 101 5.147 -3.301 3.965 1.00 0.12 H new ATOM 0 HB2 LYS A 101 4.168 -5.444 3.750 1.00 0.18 H new ATOM 0 HB3 LYS A 101 5.346 -6.197 4.806 1.00 0.18 H new ATOM 0 HG2 LYS A 101 3.492 -4.117 5.939 1.00 0.89 H new ATOM 0 HG3 LYS A 101 2.873 -5.724 5.614 1.00 0.89 H new ATOM 0 HD2 LYS A 101 5.122 -4.953 7.504 1.00 0.75 H new ATOM 0 HD3 LYS A 101 3.576 -5.667 7.917 1.00 0.75 H new ATOM 0 HE2 LYS A 101 4.265 -7.714 6.564 1.00 0.42 H new ATOM 0 HE3 LYS A 101 5.859 -7.000 6.416 1.00 0.42 H new ATOM 0 HZ1 LYS A 101 5.928 -8.467 8.238 1.00 1.11 H new ATOM 0 HZ2 LYS A 101 5.900 -6.908 8.912 1.00 1.11 H new ATOM 0 HZ3 LYS A 101 4.492 -7.857 8.908 1.00 1.11 H new ATOM 1587 N MET A 102 7.095 -4.309 6.431 1.00 0.09 N ATOM 1588 CA MET A 102 7.566 -3.953 7.764 1.00 0.09 C ATOM 1589 C MET A 102 8.413 -2.692 7.701 1.00 0.09 C ATOM 1590 O MET A 102 8.550 -1.971 8.682 1.00 0.12 O ATOM 1591 CB MET A 102 8.348 -5.119 8.385 1.00 0.10 C ATOM 1592 CG MET A 102 9.762 -5.301 7.861 1.00 0.16 C ATOM 1593 SD MET A 102 10.990 -4.301 8.726 1.00 0.88 S ATOM 1594 CE MET A 102 10.825 -4.941 10.392 1.00 1.17 C ATOM 0 H MET A 102 7.512 -5.156 6.046 1.00 0.09 H new ATOM 0 HA MET A 102 6.706 -3.751 8.402 1.00 0.09 H new ATOM 0 HB2 MET A 102 8.394 -4.971 9.464 1.00 0.10 H new ATOM 0 HB3 MET A 102 7.792 -6.041 8.213 1.00 0.10 H new ATOM 0 HG2 MET A 102 10.038 -6.352 7.944 1.00 0.16 H new ATOM 0 HG3 MET A 102 9.782 -5.049 6.801 1.00 0.16 H new ATOM 0 HE1 MET A 102 11.814 -5.129 10.809 1.00 1.17 H new ATOM 0 HE2 MET A 102 10.303 -4.212 11.012 1.00 1.17 H new ATOM 0 HE3 MET A 102 10.257 -5.871 10.370 1.00 1.17 H new ATOM 1604 N THR A 103 8.965 -2.433 6.529 1.00 0.08 N ATOM 1605 CA THR A 103 9.710 -1.221 6.287 1.00 0.08 C ATOM 1606 C THR A 103 8.777 -0.019 6.322 1.00 0.08 C ATOM 1607 O THR A 103 9.006 0.947 7.052 1.00 0.09 O ATOM 1608 CB THR A 103 10.399 -1.274 4.914 1.00 0.10 C ATOM 1609 OG1 THR A 103 11.400 -2.302 4.892 1.00 0.15 O ATOM 1610 CG2 THR A 103 11.022 0.058 4.573 1.00 0.11 C ATOM 0 H THR A 103 8.907 -3.057 5.724 1.00 0.08 H new ATOM 0 HA THR A 103 10.466 -1.127 7.067 1.00 0.08 H new ATOM 0 HB THR A 103 9.640 -1.504 4.166 1.00 0.10 H new ATOM 0 HG1 THR A 103 10.980 -3.171 5.063 1.00 0.15 H new ATOM 0 HG21 THR A 103 11.503 -0.005 3.597 1.00 0.11 H new ATOM 0 HG22 THR A 103 10.249 0.826 4.547 1.00 0.11 H new ATOM 0 HG23 THR A 103 11.765 0.316 5.328 1.00 0.11 H new ATOM 1618 N LEU A 104 7.713 -0.110 5.541 1.00 0.08 N ATOM 1619 CA LEU A 104 6.807 1.003 5.347 1.00 0.09 C ATOM 1620 C LEU A 104 5.989 1.280 6.593 1.00 0.11 C ATOM 1621 O LEU A 104 6.012 2.385 7.107 1.00 0.13 O ATOM 1622 CB LEU A 104 5.866 0.719 4.177 1.00 0.09 C ATOM 1623 CG LEU A 104 6.532 0.435 2.830 1.00 0.09 C ATOM 1624 CD1 LEU A 104 5.624 -0.380 1.945 1.00 0.11 C ATOM 1625 CD2 LEU A 104 6.876 1.712 2.124 1.00 0.11 C ATOM 0 H LEU A 104 7.457 -0.953 5.028 1.00 0.08 H new ATOM 0 HA LEU A 104 7.412 1.884 5.130 1.00 0.09 H new ATOM 0 HB2 LEU A 104 5.243 -0.136 4.438 1.00 0.09 H new ATOM 0 HB3 LEU A 104 5.201 1.574 4.057 1.00 0.09 H new ATOM 0 HG LEU A 104 7.445 -0.126 3.030 1.00 0.09 H new ATOM 0 HD11 LEU A 104 6.119 -0.570 0.992 1.00 0.11 H new ATOM 0 HD12 LEU A 104 5.397 -1.329 2.431 1.00 0.11 H new ATOM 0 HD13 LEU A 104 4.698 0.168 1.770 1.00 0.11 H new ATOM 0 HD21 LEU A 104 7.348 1.484 1.169 1.00 0.11 H new ATOM 0 HD22 LEU A 104 5.967 2.288 1.951 1.00 0.11 H new ATOM 0 HD23 LEU A 104 7.563 2.294 2.739 1.00 0.11 H new ATOM 1637 N GLN A 105 5.253 0.279 7.056 1.00 0.12 N ATOM 1638 CA GLN A 105 4.385 0.429 8.232 1.00 0.18 C ATOM 1639 C GLN A 105 5.113 1.031 9.426 1.00 0.18 C ATOM 1640 O GLN A 105 4.496 1.709 10.248 1.00 0.22 O ATOM 1641 CB GLN A 105 3.751 -0.898 8.639 1.00 0.28 C ATOM 1642 CG GLN A 105 2.756 -1.407 7.622 1.00 0.39 C ATOM 1643 CD GLN A 105 1.758 -2.394 8.181 1.00 0.64 C ATOM 1644 OE1 GLN A 105 1.275 -3.284 7.328 1.00 1.45 O flip ATOM 1645 NE2 GLN A 105 1.401 -2.344 9.354 1.00 0.99 N flip ATOM 0 H GLN A 105 5.235 -0.651 6.638 1.00 0.12 H new ATOM 0 HA GLN A 105 3.599 1.122 7.931 1.00 0.18 H new ATOM 0 HB2 GLN A 105 4.535 -1.643 8.778 1.00 0.28 H new ATOM 0 HB3 GLN A 105 3.252 -0.777 9.600 1.00 0.28 H new ATOM 0 HG2 GLN A 105 2.216 -0.559 7.201 1.00 0.39 H new ATOM 0 HG3 GLN A 105 3.298 -1.879 6.802 1.00 0.39 H new ATOM 0 HE21 GLN A 105 1.798 -1.642 9.979 1.00 0.99 H new ATOM 0 HE22 GLN A 105 0.707 -3.004 9.704 1.00 0.99 H new ATOM 1654 N GLN A 106 6.422 0.816 9.512 1.00 0.17 N ATOM 1655 CA GLN A 106 7.203 1.404 10.576 1.00 0.20 C ATOM 1656 C GLN A 106 7.188 2.911 10.417 1.00 0.20 C ATOM 1657 O GLN A 106 6.943 3.653 11.357 1.00 0.36 O ATOM 1658 CB GLN A 106 8.626 0.884 10.527 1.00 0.25 C ATOM 1659 CG GLN A 106 8.849 -0.392 11.318 1.00 0.30 C ATOM 1660 CD GLN A 106 10.312 -0.781 11.377 1.00 0.38 C ATOM 1661 OE1 GLN A 106 11.042 -0.366 12.282 1.00 0.65 O ATOM 1662 NE2 GLN A 106 10.752 -1.583 10.422 1.00 0.47 N ATOM 0 H GLN A 106 6.955 0.242 8.859 1.00 0.17 H new ATOM 0 HA GLN A 106 6.774 1.134 11.541 1.00 0.20 H new ATOM 0 HB2 GLN A 106 8.901 0.706 9.487 1.00 0.25 H new ATOM 0 HB3 GLN A 106 9.296 1.655 10.906 1.00 0.25 H new ATOM 0 HG2 GLN A 106 8.469 -0.261 12.331 1.00 0.30 H new ATOM 0 HG3 GLN A 106 8.277 -1.202 10.866 1.00 0.30 H new ATOM 0 HE21 GLN A 106 10.116 -1.904 9.692 1.00 0.47 H new ATOM 0 HE22 GLN A 106 11.727 -1.881 10.415 1.00 0.47 H new ATOM 1671 N ILE A 107 7.408 3.323 9.184 1.00 0.13 N ATOM 1672 CA ILE A 107 7.375 4.716 8.775 1.00 0.13 C ATOM 1673 C ILE A 107 5.986 5.306 8.967 1.00 0.14 C ATOM 1674 O ILE A 107 5.834 6.421 9.454 1.00 0.17 O ATOM 1675 CB ILE A 107 7.723 4.798 7.276 1.00 0.13 C ATOM 1676 CG1 ILE A 107 9.094 4.178 6.995 1.00 0.13 C ATOM 1677 CG2 ILE A 107 7.655 6.224 6.785 1.00 0.16 C ATOM 1678 CD1 ILE A 107 9.376 3.956 5.526 1.00 0.14 C ATOM 0 H ILE A 107 7.620 2.683 8.419 1.00 0.13 H new ATOM 0 HA ILE A 107 8.089 5.273 9.382 1.00 0.13 H new ATOM 0 HB ILE A 107 6.981 4.220 6.725 1.00 0.13 H new ATOM 0 HG12 ILE A 107 9.867 4.826 7.410 1.00 0.13 H new ATOM 0 HG13 ILE A 107 9.164 3.224 7.517 1.00 0.13 H new ATOM 0 HG21 ILE A 107 7.905 6.256 5.724 1.00 0.16 H new ATOM 0 HG22 ILE A 107 6.647 6.612 6.932 1.00 0.16 H new ATOM 0 HG23 ILE A 107 8.364 6.835 7.343 1.00 0.16 H new ATOM 0 HD11 ILE A 107 10.365 3.514 5.408 1.00 0.14 H new ATOM 0 HD12 ILE A 107 8.626 3.283 5.109 1.00 0.14 H new ATOM 0 HD13 ILE A 107 9.340 4.910 5.000 1.00 0.14 H new ATOM 1690 N ILE A 108 4.986 4.543 8.575 1.00 0.13 N ATOM 1691 CA ILE A 108 3.607 5.006 8.586 1.00 0.17 C ATOM 1692 C ILE A 108 3.151 5.334 9.998 1.00 0.23 C ATOM 1693 O ILE A 108 2.812 6.478 10.294 1.00 0.29 O ATOM 1694 CB ILE A 108 2.707 3.932 7.962 1.00 0.19 C ATOM 1695 CG1 ILE A 108 3.351 3.491 6.650 1.00 0.18 C ATOM 1696 CG2 ILE A 108 1.284 4.432 7.776 1.00 0.26 C ATOM 1697 CD1 ILE A 108 2.399 3.146 5.539 1.00 0.15 C ATOM 0 H ILE A 108 5.102 3.587 8.240 1.00 0.13 H new ATOM 0 HA ILE A 108 3.537 5.922 7.999 1.00 0.17 H new ATOM 0 HB ILE A 108 2.623 3.074 8.629 1.00 0.19 H new ATOM 0 HG12 ILE A 108 4.010 4.288 6.305 1.00 0.18 H new ATOM 0 HG13 ILE A 108 3.978 2.622 6.849 1.00 0.18 H new ATOM 0 HG21 ILE A 108 0.676 3.644 7.332 1.00 0.26 H new ATOM 0 HG22 ILE A 108 0.867 4.710 8.744 1.00 0.26 H new ATOM 0 HG23 ILE A 108 1.287 5.302 7.119 1.00 0.26 H new ATOM 0 HD11 ILE A 108 2.964 2.847 4.656 1.00 0.15 H new ATOM 0 HD12 ILE A 108 1.755 2.325 5.854 1.00 0.15 H new ATOM 0 HD13 ILE A 108 1.787 4.016 5.301 1.00 0.15 H new ATOM 1709 N SER A 109 3.162 4.337 10.862 1.00 0.28 N ATOM 1710 CA SER A 109 2.880 4.536 12.281 1.00 0.37 C ATOM 1711 C SER A 109 3.771 5.636 12.877 1.00 0.37 C ATOM 1712 O SER A 109 3.381 6.327 13.820 1.00 0.43 O ATOM 1713 CB SER A 109 3.081 3.220 13.031 1.00 0.45 C ATOM 1714 OG SER A 109 2.255 2.205 12.487 1.00 1.22 O ATOM 0 H SER A 109 3.365 3.370 10.608 1.00 0.28 H new ATOM 0 HA SER A 109 1.844 4.858 12.387 1.00 0.37 H new ATOM 0 HB2 SER A 109 4.126 2.917 12.971 1.00 0.45 H new ATOM 0 HB3 SER A 109 2.849 3.358 14.087 1.00 0.45 H new ATOM 0 HG SER A 109 2.687 1.821 11.696 1.00 1.22 H new ATOM 1720 N ARG A 110 4.952 5.810 12.300 1.00 0.33 N ATOM 1721 CA ARG A 110 5.889 6.836 12.735 1.00 0.35 C ATOM 1722 C ARG A 110 5.394 8.222 12.334 1.00 0.38 C ATOM 1723 O ARG A 110 5.558 9.195 13.070 1.00 0.48 O ATOM 1724 CB ARG A 110 7.268 6.555 12.134 1.00 0.34 C ATOM 1725 CG ARG A 110 8.163 5.741 13.022 1.00 1.27 C ATOM 1726 CD ARG A 110 9.481 5.500 12.336 1.00 1.25 C ATOM 1727 NE ARG A 110 10.356 4.595 13.082 1.00 2.39 N ATOM 1728 CZ ARG A 110 11.627 4.354 12.762 1.00 2.70 C ATOM 1729 NH1 ARG A 110 12.183 4.964 11.722 1.00 1.97 N ATOM 1730 NH2 ARG A 110 12.342 3.502 13.481 1.00 3.79 N ATOM 0 H ARG A 110 5.287 5.245 11.519 1.00 0.33 H new ATOM 0 HA ARG A 110 5.965 6.813 13.822 1.00 0.35 H new ATOM 0 HB2 ARG A 110 7.141 6.033 11.186 1.00 0.34 H new ATOM 0 HB3 ARG A 110 7.757 7.503 11.912 1.00 0.34 H new ATOM 0 HG2 ARG A 110 8.324 6.261 13.966 1.00 1.27 H new ATOM 0 HG3 ARG A 110 7.687 4.790 13.259 1.00 1.27 H new ATOM 0 HD2 ARG A 110 9.298 5.085 11.345 1.00 1.25 H new ATOM 0 HD3 ARG A 110 9.990 6.453 12.193 1.00 1.25 H new ATOM 0 HE ARG A 110 9.969 4.119 13.897 1.00 2.39 H new ATOM 0 HH11 ARG A 110 11.637 5.620 11.164 1.00 1.97 H new ATOM 0 HH12 ARG A 110 13.156 4.776 11.481 1.00 1.97 H new ATOM 0 HH21 ARG A 110 11.920 3.030 14.280 1.00 3.79 H new ATOM 0 HH22 ARG A 110 13.315 3.318 13.235 1.00 3.79 H new ATOM 1744 N TYR A 111 4.761 8.293 11.175 1.00 0.34 N ATOM 1745 CA TYR A 111 4.271 9.559 10.649 1.00 0.41 C ATOM 1746 C TYR A 111 2.864 9.875 11.130 1.00 0.49 C ATOM 1747 O TYR A 111 2.428 11.020 11.067 1.00 0.60 O ATOM 1748 CB TYR A 111 4.319 9.565 9.125 1.00 0.37 C ATOM 1749 CG TYR A 111 5.638 10.058 8.588 1.00 0.38 C ATOM 1750 CD1 TYR A 111 5.940 11.412 8.547 1.00 0.48 C ATOM 1751 CD2 TYR A 111 6.583 9.163 8.139 1.00 0.34 C ATOM 1752 CE1 TYR A 111 7.159 11.852 8.065 1.00 0.53 C ATOM 1753 CE2 TYR A 111 7.804 9.590 7.659 1.00 0.40 C ATOM 1754 CZ TYR A 111 8.087 10.934 7.623 1.00 0.48 C ATOM 1755 OH TYR A 111 9.303 11.360 7.145 1.00 0.55 O ATOM 0 H TYR A 111 4.573 7.487 10.578 1.00 0.34 H new ATOM 0 HA TYR A 111 4.931 10.338 11.030 1.00 0.41 H new ATOM 0 HB2 TYR A 111 4.135 8.556 8.756 1.00 0.37 H new ATOM 0 HB3 TYR A 111 3.517 10.196 8.743 1.00 0.37 H new ATOM 0 HD1 TYR A 111 5.214 12.131 8.896 1.00 0.48 H new ATOM 0 HD2 TYR A 111 6.364 8.106 8.163 1.00 0.34 H new ATOM 0 HE1 TYR A 111 7.382 12.908 8.035 1.00 0.53 H new ATOM 0 HE2 TYR A 111 8.533 8.872 7.314 1.00 0.40 H new ATOM 0 HH TYR A 111 9.982 10.676 7.323 1.00 0.55 H new ATOM 2059 N PHE B 261 -5.672 -8.272 2.136 1.00 0.48 N ATOM 2060 CA PHE B 261 -4.444 -7.909 2.828 1.00 0.48 C ATOM 2061 C PHE B 261 -4.779 -7.415 4.230 1.00 0.66 C ATOM 2062 O PHE B 261 -5.922 -7.057 4.509 1.00 0.95 O ATOM 2063 CB PHE B 261 -3.687 -6.791 2.093 1.00 0.50 C ATOM 2064 CG PHE B 261 -3.492 -6.988 0.612 1.00 0.46 C ATOM 2065 CD1 PHE B 261 -3.450 -8.249 0.045 1.00 0.44 C ATOM 2066 CD2 PHE B 261 -3.361 -5.888 -0.215 1.00 0.67 C ATOM 2067 CE1 PHE B 261 -3.284 -8.409 -1.315 1.00 0.51 C ATOM 2068 CE2 PHE B 261 -3.193 -6.040 -1.576 1.00 0.75 C ATOM 2069 CZ PHE B 261 -3.157 -7.302 -2.127 1.00 0.62 C ATOM 0 HA PHE B 261 -3.812 -8.796 2.865 1.00 0.48 H new ATOM 0 HB2 PHE B 261 -4.223 -5.854 2.247 1.00 0.50 H new ATOM 0 HB3 PHE B 261 -2.707 -6.678 2.556 1.00 0.50 H new ATOM 0 HD1 PHE B 261 -3.549 -9.120 0.676 1.00 0.44 H new ATOM 0 HD2 PHE B 261 -3.391 -4.896 0.210 1.00 0.67 H new ATOM 0 HE1 PHE B 261 -3.254 -9.400 -1.743 1.00 0.51 H new ATOM 0 HE2 PHE B 261 -3.090 -5.171 -2.209 1.00 0.75 H new ATOM 0 HZ PHE B 261 -3.030 -7.424 -3.192 1.00 0.62 H new ATOM 2079 N VAL B 262 -3.778 -7.380 5.093 1.00 0.55 N ATOM 2080 CA VAL B 262 -3.934 -6.856 6.446 1.00 0.67 C ATOM 2081 C VAL B 262 -2.748 -5.968 6.788 1.00 0.54 C ATOM 2082 O VAL B 262 -1.765 -5.928 6.045 1.00 0.50 O ATOM 2083 CB VAL B 262 -4.024 -7.988 7.495 1.00 0.84 C ATOM 2084 CG1 VAL B 262 -5.258 -8.844 7.266 1.00 1.37 C ATOM 2085 CG2 VAL B 262 -2.763 -8.841 7.475 1.00 1.14 C ATOM 0 H VAL B 262 -2.837 -7.711 4.880 1.00 0.55 H new ATOM 0 HA VAL B 262 -4.863 -6.287 6.473 1.00 0.67 H new ATOM 0 HB VAL B 262 -4.111 -7.530 8.480 1.00 0.84 H new ATOM 0 HG11 VAL B 262 -5.298 -9.633 8.017 1.00 1.37 H new ATOM 0 HG12 VAL B 262 -6.151 -8.223 7.344 1.00 1.37 H new ATOM 0 HG13 VAL B 262 -5.212 -9.291 6.273 1.00 1.37 H new ATOM 0 HG21 VAL B 262 -2.847 -9.632 8.221 1.00 1.14 H new ATOM 0 HG22 VAL B 262 -2.640 -9.285 6.487 1.00 1.14 H new ATOM 0 HG23 VAL B 262 -1.898 -8.218 7.703 1.00 1.14 H new ATOM 2095 N GLU B 263 -2.834 -5.246 7.891 1.00 0.57 N ATOM 2096 CA GLU B 263 -1.692 -4.491 8.367 1.00 0.55 C ATOM 2097 C GLU B 263 -1.021 -5.206 9.528 1.00 0.56 C ATOM 2098 O GLU B 263 -1.641 -5.462 10.558 1.00 0.62 O ATOM 2099 CB GLU B 263 -2.057 -3.064 8.779 1.00 0.73 C ATOM 2100 CG GLU B 263 -3.532 -2.806 9.015 1.00 1.21 C ATOM 2101 CD GLU B 263 -4.146 -3.671 10.096 1.00 1.73 C ATOM 2102 OE1 GLU B 263 -3.871 -3.426 11.289 1.00 2.20 O ATOM 2103 OE2 GLU B 263 -4.915 -4.596 9.754 1.00 2.24 O ATOM 0 H GLU B 263 -3.672 -5.167 8.467 1.00 0.57 H new ATOM 0 HA GLU B 263 -0.997 -4.422 7.530 1.00 0.55 H new ATOM 0 HB2 GLU B 263 -1.513 -2.818 9.691 1.00 0.73 H new ATOM 0 HB3 GLU B 263 -1.707 -2.381 8.005 1.00 0.73 H new ATOM 0 HG2 GLU B 263 -3.668 -1.758 9.282 1.00 1.21 H new ATOM 0 HG3 GLU B 263 -4.072 -2.970 8.083 1.00 1.21 H new