USER MOD reduce.3.24.130724 H: found=0, std=0, add=556, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 556 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 57 SER OG : rot 145:sc= -0.394 USER MOD Set 1.2: A 70 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 4 HIS : no HD1:sc= 1.03 K(o=2.2,f=-8.9!) USER MOD Set 2.2: A 27 SER OG : rot -88:sc= 1.15 USER MOD Set 3.1: A 11 GLN : amide:sc= -1.14 X(o=-1.1,f=-0.85) USER MOD Set 3.2: A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -18:sc= 0.858 USER MOD Single : A 17 SER OG : rot 121:sc= 1.28 USER MOD Single : A 22 HIS : no HE2:sc= 0.357 K(o=0.36,f=-7.2!) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.107 F(o=-1.3,f=-0.11) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl -161:sc= -0.12 (180deg=-0.609) USER MOD Single : A 46 GLN :FLIP amide:sc= -1.12! C(o=-3.7!,f=-1.1!) USER MOD Single : A 49 LYS NZ :NH3+ 172:sc= 1.11 (180deg=0.888) USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 132:sc= 0.566 USER MOD Single : A 74 GLN : amide:sc= -2.41! C(o=-2.4!,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 10 N PRO A 2 11.184 -7.264 -6.304 1.00 0.70 N ATOM 11 CA PRO A 2 9.932 -7.725 -6.915 1.00 0.54 C ATOM 12 C PRO A 2 8.727 -6.925 -6.445 1.00 0.42 C ATOM 13 O PRO A 2 8.638 -6.535 -5.276 1.00 0.41 O ATOM 14 CB PRO A 2 9.807 -9.180 -6.445 1.00 0.73 C ATOM 15 CG PRO A 2 11.178 -9.556 -6.009 1.00 0.95 C ATOM 16 CD PRO A 2 11.782 -8.300 -5.455 1.00 0.85 C ATOM 0 HA PRO A 2 9.954 -7.611 -7.999 1.00 0.54 H new ATOM 0 HB2 PRO A 2 9.092 -9.272 -5.627 1.00 0.73 H new ATOM 0 HB3 PRO A 2 9.456 -9.827 -7.249 1.00 0.73 H new ATOM 0 HG2 PRO A 2 11.148 -10.343 -5.255 1.00 0.95 H new ATOM 0 HG3 PRO A 2 11.764 -9.938 -6.845 1.00 0.95 H new ATOM 0 HD2 PRO A 2 11.532 -8.158 -4.404 1.00 0.85 H new ATOM 0 HD3 PRO A 2 12.870 -8.306 -5.526 1.00 0.85 H new ATOM 24 N GLU A 3 7.801 -6.696 -7.358 1.00 0.42 N ATOM 25 CA GLU A 3 6.586 -5.963 -7.049 1.00 0.34 C ATOM 26 C GLU A 3 5.494 -6.916 -6.589 1.00 0.32 C ATOM 27 O GLU A 3 5.226 -7.931 -7.232 1.00 0.45 O ATOM 28 CB GLU A 3 6.100 -5.179 -8.267 1.00 0.40 C ATOM 29 CG GLU A 3 4.807 -4.415 -8.016 1.00 0.46 C ATOM 30 CD GLU A 3 4.085 -4.054 -9.295 1.00 0.75 C ATOM 31 OE1 GLU A 3 3.948 -4.927 -10.177 1.00 1.02 O ATOM 32 OE2 GLU A 3 3.684 -2.880 -9.433 1.00 1.13 O ATOM 0 H GLU A 3 7.868 -7.009 -8.326 1.00 0.42 H new ATOM 0 HA GLU A 3 6.812 -5.261 -6.246 1.00 0.34 H new ATOM 0 HB2 GLU A 3 6.876 -4.476 -8.571 1.00 0.40 H new ATOM 0 HB3 GLU A 3 5.951 -5.868 -9.098 1.00 0.40 H new ATOM 0 HG2 GLU A 3 4.149 -5.018 -7.390 1.00 0.46 H new ATOM 0 HG3 GLU A 3 5.030 -3.504 -7.460 1.00 0.46 H new ATOM 39 N HIS A 4 4.873 -6.588 -5.471 1.00 0.26 N ATOM 40 CA HIS A 4 3.780 -7.382 -4.943 1.00 0.28 C ATOM 41 C HIS A 4 2.524 -6.526 -4.862 1.00 0.27 C ATOM 42 O HIS A 4 2.602 -5.338 -4.556 1.00 0.36 O ATOM 43 CB HIS A 4 4.125 -7.923 -3.551 1.00 0.33 C ATOM 44 CG HIS A 4 5.439 -8.647 -3.482 1.00 0.40 C ATOM 45 ND1 HIS A 4 5.597 -9.960 -3.865 1.00 0.49 N ATOM 46 CD2 HIS A 4 6.659 -8.233 -3.066 1.00 0.46 C ATOM 47 CE1 HIS A 4 6.853 -10.321 -3.690 1.00 0.55 C ATOM 48 NE2 HIS A 4 7.522 -9.293 -3.203 1.00 0.54 N ATOM 0 H HIS A 4 5.110 -5.771 -4.908 1.00 0.26 H new ATOM 0 HA HIS A 4 3.609 -8.227 -5.610 1.00 0.28 H new ATOM 0 HB2 HIS A 4 4.142 -7.093 -2.845 1.00 0.33 H new ATOM 0 HB3 HIS A 4 3.333 -8.599 -3.229 1.00 0.33 H new ATOM 0 HD2 HIS A 4 6.908 -7.250 -2.695 1.00 0.46 H new ATOM 0 HE1 HIS A 4 7.265 -11.295 -3.909 1.00 0.55 H new ATOM 0 HE2 HIS A 4 8.514 -9.287 -2.968 1.00 0.54 H new ATOM 57 N ARG A 5 1.377 -7.122 -5.152 1.00 0.30 N ATOM 58 CA ARG A 5 0.102 -6.418 -5.045 1.00 0.33 C ATOM 59 C ARG A 5 -0.343 -6.351 -3.593 1.00 0.23 C ATOM 60 O ARG A 5 -0.209 -7.328 -2.854 1.00 0.32 O ATOM 61 CB ARG A 5 -0.980 -7.104 -5.882 1.00 0.49 C ATOM 62 CG ARG A 5 -0.987 -6.695 -7.346 1.00 0.85 C ATOM 63 CD ARG A 5 -1.250 -5.204 -7.504 1.00 0.80 C ATOM 64 NE ARG A 5 -1.738 -4.868 -8.841 1.00 1.37 N ATOM 65 CZ ARG A 5 -1.541 -3.690 -9.437 1.00 1.81 C ATOM 66 NH1 ARG A 5 -0.804 -2.756 -8.857 1.00 2.17 N ATOM 67 NH2 ARG A 5 -2.085 -3.446 -10.619 1.00 2.51 N ATOM 0 H ARG A 5 1.300 -8.090 -5.463 1.00 0.30 H new ATOM 0 HA ARG A 5 0.246 -5.407 -5.427 1.00 0.33 H new ATOM 0 HB2 ARG A 5 -0.843 -8.183 -5.818 1.00 0.49 H new ATOM 0 HB3 ARG A 5 -1.955 -6.880 -5.449 1.00 0.49 H new ATOM 0 HG2 ARG A 5 -0.029 -6.947 -7.801 1.00 0.85 H new ATOM 0 HG3 ARG A 5 -1.752 -7.260 -7.880 1.00 0.85 H new ATOM 0 HD2 ARG A 5 -1.981 -4.885 -6.761 1.00 0.80 H new ATOM 0 HD3 ARG A 5 -0.332 -4.652 -7.305 1.00 0.80 H new ATOM 0 HE ARG A 5 -2.262 -5.579 -9.351 1.00 1.37 H new ATOM 0 HH11 ARG A 5 -0.380 -2.933 -7.946 1.00 2.17 H new ATOM 0 HH12 ARG A 5 -0.660 -1.859 -9.321 1.00 2.17 H new ATOM 0 HH21 ARG A 5 -2.655 -4.158 -11.075 1.00 2.51 H new ATOM 0 HH22 ARG A 5 -1.934 -2.546 -11.074 1.00 2.51 H new ATOM 81 N ALA A 6 -0.871 -5.204 -3.190 1.00 0.18 N ATOM 82 CA ALA A 6 -1.297 -5.007 -1.818 1.00 0.24 C ATOM 83 C ALA A 6 -2.464 -4.034 -1.733 1.00 0.21 C ATOM 84 O ALA A 6 -2.460 -2.979 -2.362 1.00 0.23 O ATOM 85 CB ALA A 6 -0.133 -4.508 -0.980 1.00 0.41 C ATOM 0 H ALA A 6 -1.013 -4.397 -3.797 1.00 0.18 H new ATOM 0 HA ALA A 6 -1.635 -5.967 -1.428 1.00 0.24 H new ATOM 0 HB1 ALA A 6 -0.462 -4.363 0.049 1.00 0.41 H new ATOM 0 HB2 ALA A 6 0.673 -5.241 -1.003 1.00 0.41 H new ATOM 0 HB3 ALA A 6 0.226 -3.561 -1.383 1.00 0.41 H new ATOM 91 N VAL A 7 -3.468 -4.399 -0.961 1.00 0.19 N ATOM 92 CA VAL A 7 -4.597 -3.518 -0.707 1.00 0.16 C ATOM 93 C VAL A 7 -4.739 -3.289 0.791 1.00 0.16 C ATOM 94 O VAL A 7 -4.322 -4.131 1.589 1.00 0.20 O ATOM 95 CB VAL A 7 -5.915 -4.091 -1.279 1.00 0.19 C ATOM 96 CG1 VAL A 7 -5.855 -4.156 -2.796 1.00 0.20 C ATOM 97 CG2 VAL A 7 -6.210 -5.466 -0.699 1.00 0.24 C ATOM 0 H VAL A 7 -3.527 -5.304 -0.495 1.00 0.19 H new ATOM 0 HA VAL A 7 -4.403 -2.571 -1.211 1.00 0.16 H new ATOM 0 HB VAL A 7 -6.726 -3.421 -0.992 1.00 0.19 H new ATOM 0 HG11 VAL A 7 -6.791 -4.562 -3.180 1.00 0.20 H new ATOM 0 HG12 VAL A 7 -5.702 -3.154 -3.197 1.00 0.20 H new ATOM 0 HG13 VAL A 7 -5.029 -4.799 -3.100 1.00 0.20 H new ATOM 0 HG21 VAL A 7 -7.142 -5.845 -1.118 1.00 0.24 H new ATOM 0 HG22 VAL A 7 -5.397 -6.148 -0.947 1.00 0.24 H new ATOM 0 HG23 VAL A 7 -6.303 -5.392 0.384 1.00 0.24 H new ATOM 107 N GLY A 8 -5.291 -2.152 1.182 1.00 0.19 N ATOM 108 CA GLY A 8 -5.461 -1.883 2.592 1.00 0.23 C ATOM 109 C GLY A 8 -6.142 -0.564 2.876 1.00 0.20 C ATOM 110 O GLY A 8 -6.709 0.065 1.979 1.00 0.28 O ATOM 0 H GLY A 8 -5.621 -1.418 0.556 1.00 0.19 H new ATOM 0 HA2 GLY A 8 -6.044 -2.688 3.040 1.00 0.23 H new ATOM 0 HA3 GLY A 8 -4.484 -1.890 3.076 1.00 0.23 H new ATOM 114 N ARG A 9 -6.063 -0.149 4.131 1.00 0.19 N ATOM 115 CA ARG A 9 -6.723 1.054 4.610 1.00 0.19 C ATOM 116 C ARG A 9 -5.672 2.036 5.109 1.00 0.19 C ATOM 117 O ARG A 9 -4.807 1.672 5.908 1.00 0.24 O ATOM 118 CB ARG A 9 -7.682 0.685 5.744 1.00 0.25 C ATOM 119 CG ARG A 9 -8.674 1.772 6.111 1.00 0.49 C ATOM 120 CD ARG A 9 -9.465 1.377 7.348 1.00 0.63 C ATOM 121 NE ARG A 9 -10.871 1.764 7.262 1.00 1.52 N ATOM 122 CZ ARG A 9 -11.882 0.921 7.480 1.00 2.08 C ATOM 123 NH1 ARG A 9 -11.637 -0.340 7.823 1.00 2.10 N ATOM 124 NH2 ARG A 9 -13.132 1.343 7.374 1.00 3.19 N ATOM 0 H ARG A 9 -5.535 -0.642 4.851 1.00 0.19 H new ATOM 0 HA ARG A 9 -7.289 1.517 3.802 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -8.234 -0.211 5.459 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -7.098 0.431 6.628 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -8.146 2.708 6.294 1.00 0.49 H new ATOM 0 HG3 ARG A 9 -9.355 1.948 5.278 1.00 0.49 H new ATOM 0 HD2 ARG A 9 -9.397 0.298 7.489 1.00 0.63 H new ATOM 0 HD3 ARG A 9 -9.017 1.843 8.226 1.00 0.63 H new ATOM 0 HE ARG A 9 -11.092 2.731 7.022 1.00 1.52 H new ATOM 0 HH11 ARG A 9 -10.675 -0.664 7.920 1.00 2.10 H new ATOM 0 HH12 ARG A 9 -12.411 -0.983 7.989 1.00 2.10 H new ATOM 0 HH21 ARG A 9 -13.323 2.314 7.125 1.00 3.19 H new ATOM 0 HH22 ARG A 9 -13.904 0.698 7.541 1.00 3.19 H new ATOM 138 N ILE A 10 -5.740 3.269 4.636 1.00 0.17 N ATOM 139 CA ILE A 10 -4.745 4.266 4.988 1.00 0.18 C ATOM 140 C ILE A 10 -4.823 4.597 6.469 1.00 0.19 C ATOM 141 O ILE A 10 -5.900 4.863 6.999 1.00 0.22 O ATOM 142 CB ILE A 10 -4.919 5.561 4.177 1.00 0.19 C ATOM 143 CG1 ILE A 10 -4.956 5.259 2.681 1.00 0.20 C ATOM 144 CG2 ILE A 10 -3.796 6.536 4.495 1.00 0.21 C ATOM 145 CD1 ILE A 10 -3.698 4.603 2.170 1.00 0.23 C ATOM 0 H ILE A 10 -6.472 3.602 4.009 1.00 0.17 H new ATOM 0 HA ILE A 10 -3.770 3.838 4.753 1.00 0.18 H new ATOM 0 HB ILE A 10 -5.868 6.018 4.456 1.00 0.19 H new ATOM 0 HG12 ILE A 10 -5.806 4.610 2.470 1.00 0.20 H new ATOM 0 HG13 ILE A 10 -5.120 6.188 2.135 1.00 0.20 H new ATOM 0 HG21 ILE A 10 -3.931 7.448 3.914 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -3.813 6.776 5.558 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -2.838 6.083 4.241 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -3.793 4.417 1.100 1.00 0.23 H new ATOM 0 HD12 ILE A 10 -2.847 5.259 2.350 1.00 0.23 H new ATOM 0 HD13 ILE A 10 -3.543 3.658 2.690 1.00 0.23 H new ATOM 157 N GLN A 11 -3.679 4.571 7.123 1.00 0.21 N ATOM 158 CA GLN A 11 -3.610 4.841 8.543 1.00 0.26 C ATOM 159 C GLN A 11 -3.339 6.324 8.767 1.00 0.26 C ATOM 160 O GLN A 11 -4.060 6.990 9.508 1.00 0.32 O ATOM 161 CB GLN A 11 -2.507 3.992 9.173 1.00 0.34 C ATOM 162 CG GLN A 11 -2.750 3.636 10.628 1.00 0.62 C ATOM 163 CD GLN A 11 -4.078 2.939 10.838 1.00 0.60 C ATOM 164 OE1 GLN A 11 -5.088 3.575 11.136 1.00 1.13 O ATOM 165 NE2 GLN A 11 -4.092 1.628 10.647 1.00 0.52 N ATOM 0 H GLN A 11 -2.779 4.364 6.689 1.00 0.21 H new ATOM 0 HA GLN A 11 -4.559 4.584 9.013 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -2.399 3.072 8.599 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -1.562 4.529 9.095 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -1.945 2.992 10.981 1.00 0.62 H new ATOM 0 HG3 GLN A 11 -2.720 4.543 11.231 1.00 0.62 H new ATOM 0 HE21 GLN A 11 -3.231 1.139 10.401 1.00 0.52 H new ATOM 0 HE22 GLN A 11 -4.964 1.107 10.746 1.00 0.52 H new ATOM 174 N SER A 12 -2.296 6.829 8.112 1.00 0.24 N ATOM 175 CA SER A 12 -1.951 8.249 8.159 1.00 0.26 C ATOM 176 C SER A 12 -1.047 8.602 6.979 1.00 0.24 C ATOM 177 O SER A 12 -0.292 7.755 6.498 1.00 0.31 O ATOM 178 CB SER A 12 -1.241 8.600 9.471 1.00 0.33 C ATOM 179 OG SER A 12 -2.023 8.240 10.598 1.00 0.75 O ATOM 0 H SER A 12 -1.668 6.269 7.536 1.00 0.24 H new ATOM 0 HA SER A 12 -2.874 8.825 8.101 1.00 0.26 H new ATOM 0 HB2 SER A 12 -0.280 8.087 9.515 1.00 0.33 H new ATOM 0 HB3 SER A 12 -1.033 9.670 9.498 1.00 0.33 H new ATOM 0 HG SER A 12 -2.953 8.105 10.321 1.00 0.75 H new ATOM 185 N ILE A 13 -1.132 9.845 6.515 1.00 0.28 N ATOM 186 CA ILE A 13 -0.328 10.309 5.390 1.00 0.30 C ATOM 187 C ILE A 13 0.900 11.076 5.878 1.00 0.36 C ATOM 188 O ILE A 13 0.837 11.806 6.868 1.00 0.44 O ATOM 189 CB ILE A 13 -1.158 11.205 4.437 1.00 0.41 C ATOM 190 CG1 ILE A 13 -2.303 10.399 3.820 1.00 0.47 C ATOM 191 CG2 ILE A 13 -0.282 11.800 3.343 1.00 0.49 C ATOM 192 CD1 ILE A 13 -3.190 11.209 2.900 1.00 0.77 C ATOM 0 H ILE A 13 -1.754 10.553 6.904 1.00 0.28 H new ATOM 0 HA ILE A 13 -0.000 9.427 4.840 1.00 0.30 H new ATOM 0 HB ILE A 13 -1.575 12.026 5.020 1.00 0.41 H new ATOM 0 HG12 ILE A 13 -1.886 9.560 3.263 1.00 0.47 H new ATOM 0 HG13 ILE A 13 -2.912 9.979 4.620 1.00 0.47 H new ATOM 0 HG21 ILE A 13 -0.891 12.424 2.689 1.00 0.49 H new ATOM 0 HG22 ILE A 13 0.503 12.406 3.795 1.00 0.49 H new ATOM 0 HG23 ILE A 13 0.169 10.996 2.761 1.00 0.49 H new ATOM 0 HD11 ILE A 13 -3.979 10.571 2.500 1.00 0.77 H new ATOM 0 HD12 ILE A 13 -3.637 12.032 3.457 1.00 0.77 H new ATOM 0 HD13 ILE A 13 -2.595 11.608 2.079 1.00 0.77 H new ATOM 204 N GLY A 14 2.011 10.887 5.185 1.00 0.44 N ATOM 205 CA GLY A 14 3.243 11.573 5.522 1.00 0.60 C ATOM 206 C GLY A 14 3.569 12.681 4.548 1.00 0.77 C ATOM 207 O GLY A 14 2.689 13.424 4.109 1.00 1.06 O ATOM 0 H GLY A 14 2.083 10.261 4.383 1.00 0.44 H new ATOM 0 HA2 GLY A 14 3.162 11.988 6.527 1.00 0.60 H new ATOM 0 HA3 GLY A 14 4.063 10.855 5.539 1.00 0.60 H new ATOM 211 N GLU A 15 4.840 12.778 4.210 1.00 0.88 N ATOM 212 CA GLU A 15 5.317 13.771 3.263 1.00 1.05 C ATOM 213 C GLU A 15 5.595 13.092 1.935 1.00 0.84 C ATOM 214 O GLU A 15 5.225 13.578 0.866 1.00 1.00 O ATOM 215 CB GLU A 15 6.607 14.400 3.782 1.00 1.34 C ATOM 216 CG GLU A 15 6.534 14.874 5.221 1.00 1.90 C ATOM 217 CD GLU A 15 7.897 15.239 5.759 1.00 2.12 C ATOM 218 OE1 GLU A 15 8.319 16.400 5.587 1.00 2.51 O ATOM 219 OE2 GLU A 15 8.565 14.359 6.342 1.00 2.50 O ATOM 0 H GLU A 15 5.571 12.172 4.583 1.00 0.88 H new ATOM 0 HA GLU A 15 4.562 14.547 3.137 1.00 1.05 H new ATOM 0 HB2 GLU A 15 7.414 13.673 3.691 1.00 1.34 H new ATOM 0 HB3 GLU A 15 6.867 15.246 3.146 1.00 1.34 H new ATOM 0 HG2 GLU A 15 5.874 15.739 5.286 1.00 1.90 H new ATOM 0 HG3 GLU A 15 6.096 14.091 5.840 1.00 1.90 H new ATOM 226 N ARG A 16 6.243 11.946 2.036 1.00 0.60 N ATOM 227 CA ARG A 16 6.631 11.152 0.877 1.00 0.53 C ATOM 228 C ARG A 16 6.568 9.675 1.229 1.00 0.38 C ATOM 229 O ARG A 16 7.066 8.818 0.505 1.00 0.41 O ATOM 230 CB ARG A 16 8.032 11.535 0.361 1.00 0.67 C ATOM 231 CG ARG A 16 8.862 12.397 1.309 1.00 0.91 C ATOM 232 CD ARG A 16 9.369 11.608 2.504 1.00 1.39 C ATOM 233 NE ARG A 16 10.317 10.566 2.116 1.00 2.20 N ATOM 234 CZ ARG A 16 10.720 9.588 2.925 1.00 2.95 C ATOM 235 NH1 ARG A 16 10.268 9.530 4.174 1.00 3.02 N ATOM 236 NH2 ARG A 16 11.592 8.685 2.494 1.00 3.93 N ATOM 0 H ARG A 16 6.518 11.535 2.928 1.00 0.60 H new ATOM 0 HA ARG A 16 5.929 11.360 0.069 1.00 0.53 H new ATOM 0 HB2 ARG A 16 8.586 10.620 0.149 1.00 0.67 H new ATOM 0 HB3 ARG A 16 7.921 12.067 -0.584 1.00 0.67 H new ATOM 0 HG2 ARG A 16 9.709 12.818 0.767 1.00 0.91 H new ATOM 0 HG3 ARG A 16 8.259 13.235 1.658 1.00 0.91 H new ATOM 0 HD2 ARG A 16 9.847 12.288 3.209 1.00 1.39 H new ATOM 0 HD3 ARG A 16 8.524 11.154 3.022 1.00 1.39 H new ATOM 0 HE ARG A 16 10.693 10.589 1.168 1.00 2.20 H new ATOM 0 HH11 ARG A 16 9.613 10.235 4.512 1.00 3.02 H new ATOM 0 HH12 ARG A 16 10.577 8.781 4.794 1.00 3.02 H new ATOM 0 HH21 ARG A 16 11.954 8.740 1.542 1.00 3.93 H new ATOM 0 HH22 ARG A 16 11.900 7.936 3.115 1.00 3.93 H new ATOM 250 N SER A 17 5.948 9.396 2.360 1.00 0.33 N ATOM 251 CA SER A 17 5.665 8.041 2.778 1.00 0.37 C ATOM 252 C SER A 17 4.476 8.076 3.705 1.00 0.39 C ATOM 253 O SER A 17 4.214 9.096 4.337 1.00 0.54 O ATOM 254 CB SER A 17 6.866 7.406 3.478 1.00 0.47 C ATOM 255 OG SER A 17 7.339 8.217 4.545 1.00 0.94 O ATOM 0 H SER A 17 5.626 10.108 3.016 1.00 0.33 H new ATOM 0 HA SER A 17 5.449 7.431 1.901 1.00 0.37 H new ATOM 0 HB2 SER A 17 6.587 6.425 3.862 1.00 0.47 H new ATOM 0 HB3 SER A 17 7.668 7.250 2.756 1.00 0.47 H new ATOM 0 HG SER A 17 7.303 7.709 5.382 1.00 0.94 H new ATOM 261 N LEU A 18 3.754 6.989 3.780 1.00 0.35 N ATOM 262 CA LEU A 18 2.562 6.946 4.605 1.00 0.35 C ATOM 263 C LEU A 18 2.283 5.541 5.097 1.00 0.26 C ATOM 264 O LEU A 18 2.673 4.558 4.464 1.00 0.30 O ATOM 265 CB LEU A 18 1.361 7.530 3.852 1.00 0.46 C ATOM 266 CG LEU A 18 1.334 7.295 2.343 1.00 0.45 C ATOM 267 CD1 LEU A 18 0.770 5.926 2.006 1.00 1.03 C ATOM 268 CD2 LEU A 18 0.540 8.397 1.663 1.00 0.78 C ATOM 0 H LEU A 18 3.964 6.122 3.285 1.00 0.35 H new ATOM 0 HA LEU A 18 2.736 7.565 5.485 1.00 0.35 H new ATOM 0 HB2 LEU A 18 0.451 7.111 4.281 1.00 0.46 H new ATOM 0 HB3 LEU A 18 1.333 8.605 4.032 1.00 0.46 H new ATOM 0 HG LEU A 18 2.358 7.321 1.971 1.00 0.45 H new ATOM 0 HD11 LEU A 18 0.765 5.791 0.924 1.00 1.03 H new ATOM 0 HD12 LEU A 18 1.388 5.155 2.465 1.00 1.03 H new ATOM 0 HD13 LEU A 18 -0.249 5.848 2.386 1.00 1.03 H new ATOM 0 HD21 LEU A 18 0.525 8.223 0.587 1.00 0.78 H new ATOM 0 HD22 LEU A 18 -0.481 8.399 2.045 1.00 0.78 H new ATOM 0 HD23 LEU A 18 1.006 9.361 1.868 1.00 0.78 H new ATOM 280 N ILE A 19 1.621 5.462 6.237 1.00 0.20 N ATOM 281 CA ILE A 19 1.379 4.195 6.897 1.00 0.19 C ATOM 282 C ILE A 19 0.027 3.640 6.481 1.00 0.17 C ATOM 283 O ILE A 19 -0.978 4.354 6.502 1.00 0.19 O ATOM 284 CB ILE A 19 1.419 4.349 8.431 1.00 0.22 C ATOM 285 CG1 ILE A 19 2.601 5.226 8.851 1.00 0.28 C ATOM 286 CG2 ILE A 19 1.519 2.984 9.091 1.00 0.28 C ATOM 287 CD1 ILE A 19 2.641 5.531 10.335 1.00 0.56 C ATOM 0 H ILE A 19 1.238 6.270 6.728 1.00 0.20 H new ATOM 0 HA ILE A 19 2.168 3.505 6.597 1.00 0.19 H new ATOM 0 HB ILE A 19 0.497 4.832 8.756 1.00 0.22 H new ATOM 0 HG12 ILE A 19 3.529 4.729 8.567 1.00 0.28 H new ATOM 0 HG13 ILE A 19 2.559 6.164 8.298 1.00 0.28 H new ATOM 0 HG21 ILE A 19 1.547 3.105 10.174 1.00 0.28 H new ATOM 0 HG22 ILE A 19 0.653 2.382 8.815 1.00 0.28 H new ATOM 0 HG23 ILE A 19 2.429 2.485 8.758 1.00 0.28 H new ATOM 0 HD11 ILE A 19 3.506 6.156 10.555 1.00 0.56 H new ATOM 0 HD12 ILE A 19 1.731 6.057 10.623 1.00 0.56 H new ATOM 0 HD13 ILE A 19 2.715 4.599 10.896 1.00 0.56 H new ATOM 299 N ILE A 20 0.001 2.375 6.097 1.00 0.15 N ATOM 300 CA ILE A 20 -1.222 1.744 5.631 1.00 0.15 C ATOM 301 C ILE A 20 -1.447 0.405 6.314 1.00 0.15 C ATOM 302 O ILE A 20 -0.555 -0.449 6.350 1.00 0.16 O ATOM 303 CB ILE A 20 -1.189 1.506 4.108 1.00 0.17 C ATOM 304 CG1 ILE A 20 -0.924 2.815 3.367 1.00 0.20 C ATOM 305 CG2 ILE A 20 -2.497 0.882 3.643 1.00 0.20 C ATOM 306 CD1 ILE A 20 -0.682 2.636 1.882 1.00 0.21 C ATOM 0 H ILE A 20 0.817 1.763 6.099 1.00 0.15 H new ATOM 0 HA ILE A 20 -2.035 2.427 5.878 1.00 0.15 H new ATOM 0 HB ILE A 20 -0.377 0.815 3.882 1.00 0.17 H new ATOM 0 HG12 ILE A 20 -1.774 3.482 3.510 1.00 0.20 H new ATOM 0 HG13 ILE A 20 -0.057 3.305 3.811 1.00 0.20 H new ATOM 0 HG21 ILE A 20 -2.460 0.719 2.566 1.00 0.20 H new ATOM 0 HG22 ILE A 20 -2.645 -0.072 4.149 1.00 0.20 H new ATOM 0 HG23 ILE A 20 -3.324 1.551 3.881 1.00 0.20 H new ATOM 0 HD11 ILE A 20 -0.501 3.608 1.423 1.00 0.21 H new ATOM 0 HD12 ILE A 20 0.187 1.996 1.730 1.00 0.21 H new ATOM 0 HD13 ILE A 20 -1.557 2.175 1.424 1.00 0.21 H new ATOM 318 N ALA A 21 -2.638 0.224 6.858 1.00 0.17 N ATOM 319 CA ALA A 21 -3.052 -1.080 7.340 1.00 0.18 C ATOM 320 C ALA A 21 -3.455 -1.939 6.155 1.00 0.17 C ATOM 321 O ALA A 21 -4.602 -1.908 5.713 1.00 0.20 O ATOM 322 CB ALA A 21 -4.210 -0.964 8.316 1.00 0.22 C ATOM 0 H ALA A 21 -3.333 0.962 6.976 1.00 0.17 H new ATOM 0 HA ALA A 21 -2.217 -1.540 7.869 1.00 0.18 H new ATOM 0 HB1 ALA A 21 -4.497 -1.958 8.659 1.00 0.22 H new ATOM 0 HB2 ALA A 21 -3.907 -0.359 9.170 1.00 0.22 H new ATOM 0 HB3 ALA A 21 -5.058 -0.492 7.820 1.00 0.22 H new ATOM 328 N HIS A 22 -2.496 -2.667 5.615 1.00 0.17 N ATOM 329 CA HIS A 22 -2.745 -3.501 4.454 1.00 0.19 C ATOM 330 C HIS A 22 -3.236 -4.879 4.872 1.00 0.21 C ATOM 331 O HIS A 22 -2.994 -5.319 5.998 1.00 0.21 O ATOM 332 CB HIS A 22 -1.481 -3.627 3.589 1.00 0.22 C ATOM 333 CG HIS A 22 -0.289 -4.196 4.306 1.00 0.21 C ATOM 334 ND1 HIS A 22 -0.187 -5.522 4.674 1.00 0.24 N ATOM 335 CD2 HIS A 22 0.867 -3.611 4.702 1.00 0.24 C ATOM 336 CE1 HIS A 22 0.974 -5.726 5.266 1.00 0.27 C ATOM 337 NE2 HIS A 22 1.636 -4.584 5.296 1.00 0.27 N ATOM 0 H HIS A 22 -1.537 -2.698 5.962 1.00 0.17 H new ATOM 0 HA HIS A 22 -3.524 -3.022 3.860 1.00 0.19 H new ATOM 0 HB2 HIS A 22 -1.706 -4.257 2.729 1.00 0.22 H new ATOM 0 HB3 HIS A 22 -1.221 -2.641 3.203 1.00 0.22 H new ATOM 0 HD1 HIS A 22 -0.899 -6.234 4.513 1.00 0.24 H new ATOM 0 HD2 HIS A 22 1.135 -2.573 4.575 1.00 0.24 H new ATOM 0 HE1 HIS A 22 1.324 -6.669 5.660 1.00 0.27 H new ATOM 346 N GLU A 23 -3.917 -5.544 3.952 1.00 0.26 N ATOM 347 CA GLU A 23 -4.376 -6.915 4.150 1.00 0.31 C ATOM 348 C GLU A 23 -3.200 -7.881 4.308 1.00 0.33 C ATOM 349 O GLU A 23 -2.043 -7.463 4.447 1.00 0.32 O ATOM 350 CB GLU A 23 -5.242 -7.356 2.969 1.00 0.42 C ATOM 351 CG GLU A 23 -6.526 -6.562 2.816 1.00 1.27 C ATOM 352 CD GLU A 23 -7.447 -6.698 4.011 1.00 2.11 C ATOM 353 OE1 GLU A 23 -7.824 -7.840 4.350 1.00 2.23 O ATOM 354 OE2 GLU A 23 -7.778 -5.669 4.634 1.00 3.05 O ATOM 0 H GLU A 23 -4.169 -5.150 3.045 1.00 0.26 H new ATOM 0 HA GLU A 23 -4.965 -6.938 5.067 1.00 0.31 H new ATOM 0 HB2 GLU A 23 -4.660 -7.267 2.052 1.00 0.42 H new ATOM 0 HB3 GLU A 23 -5.491 -8.411 3.088 1.00 0.42 H new ATOM 0 HG2 GLU A 23 -6.282 -5.510 2.669 1.00 1.27 H new ATOM 0 HG3 GLU A 23 -7.049 -6.896 1.920 1.00 1.27 H new ATOM 361 N ALA A 24 -3.504 -9.172 4.285 1.00 0.41 N ATOM 362 CA ALA A 24 -2.498 -10.206 4.494 1.00 0.49 C ATOM 363 C ALA A 24 -1.373 -10.113 3.477 1.00 0.67 C ATOM 364 O ALA A 24 -0.203 -10.093 3.842 1.00 1.50 O ATOM 365 CB ALA A 24 -3.134 -11.585 4.452 1.00 0.56 C ATOM 0 H ALA A 24 -4.445 -9.530 4.123 1.00 0.41 H new ATOM 0 HA ALA A 24 -2.065 -10.045 5.481 1.00 0.49 H new ATOM 0 HB1 ALA A 24 -2.368 -12.344 4.610 1.00 0.56 H new ATOM 0 HB2 ALA A 24 -3.888 -11.662 5.235 1.00 0.56 H new ATOM 0 HB3 ALA A 24 -3.603 -11.740 3.480 1.00 0.56 H new ATOM 371 N ILE A 25 -1.745 -10.027 2.213 1.00 0.48 N ATOM 372 CA ILE A 25 -0.786 -9.979 1.111 1.00 0.48 C ATOM 373 C ILE A 25 -0.158 -11.356 0.884 1.00 0.58 C ATOM 374 O ILE A 25 0.896 -11.680 1.446 1.00 0.63 O ATOM 375 CB ILE A 25 0.329 -8.928 1.338 1.00 0.41 C ATOM 376 CG1 ILE A 25 -0.283 -7.547 1.589 1.00 0.35 C ATOM 377 CG2 ILE A 25 1.269 -8.881 0.140 1.00 0.47 C ATOM 378 CD1 ILE A 25 0.745 -6.445 1.696 1.00 0.58 C ATOM 0 H ILE A 25 -2.720 -9.988 1.915 1.00 0.48 H new ATOM 0 HA ILE A 25 -1.345 -9.679 0.224 1.00 0.48 H new ATOM 0 HB ILE A 25 0.904 -9.219 2.217 1.00 0.41 H new ATOM 0 HG12 ILE A 25 -0.974 -7.312 0.780 1.00 0.35 H new ATOM 0 HG13 ILE A 25 -0.868 -7.579 2.508 1.00 0.35 H new ATOM 0 HG21 ILE A 25 2.046 -8.137 0.316 1.00 0.47 H new ATOM 0 HG22 ILE A 25 1.728 -9.859 -0.001 1.00 0.47 H new ATOM 0 HG23 ILE A 25 0.706 -8.612 -0.754 1.00 0.47 H new ATOM 0 HD11 ILE A 25 0.242 -5.494 1.874 1.00 0.58 H new ATOM 0 HD12 ILE A 25 1.422 -6.658 2.523 1.00 0.58 H new ATOM 0 HD13 ILE A 25 1.314 -6.387 0.768 1.00 0.58 H new ATOM 390 N PRO A 26 -0.812 -12.192 0.067 1.00 0.66 N ATOM 391 CA PRO A 26 -0.331 -13.540 -0.244 1.00 0.77 C ATOM 392 C PRO A 26 0.991 -13.527 -1.007 1.00 0.80 C ATOM 393 O PRO A 26 1.746 -14.495 -0.970 1.00 0.96 O ATOM 394 CB PRO A 26 -1.444 -14.137 -1.118 1.00 0.87 C ATOM 395 CG PRO A 26 -2.632 -13.269 -0.889 1.00 0.97 C ATOM 396 CD PRO A 26 -2.087 -11.901 -0.605 1.00 0.70 C ATOM 0 HA PRO A 26 -0.133 -14.112 0.663 1.00 0.77 H new ATOM 0 HB2 PRO A 26 -1.158 -14.143 -2.170 1.00 0.87 H new ATOM 0 HB3 PRO A 26 -1.652 -15.170 -0.839 1.00 0.87 H new ATOM 0 HG2 PRO A 26 -3.283 -13.257 -1.763 1.00 0.97 H new ATOM 0 HG3 PRO A 26 -3.228 -13.634 -0.053 1.00 0.97 H new ATOM 0 HD2 PRO A 26 -1.940 -11.326 -1.519 1.00 0.70 H new ATOM 0 HD3 PRO A 26 -2.757 -11.323 0.031 1.00 0.70 H new ATOM 404 N SER A 27 1.278 -12.421 -1.682 1.00 0.72 N ATOM 405 CA SER A 27 2.499 -12.310 -2.467 1.00 0.74 C ATOM 406 C SER A 27 3.712 -12.065 -1.560 1.00 0.73 C ATOM 407 O SER A 27 4.860 -12.177 -1.996 1.00 0.80 O ATOM 408 CB SER A 27 2.359 -11.184 -3.501 1.00 0.73 C ATOM 409 OG SER A 27 3.363 -11.267 -4.499 1.00 1.10 O ATOM 0 H SER A 27 0.684 -11.592 -1.701 1.00 0.72 H new ATOM 0 HA SER A 27 2.659 -13.251 -2.993 1.00 0.74 H new ATOM 0 HB2 SER A 27 1.375 -11.237 -3.968 1.00 0.73 H new ATOM 0 HB3 SER A 27 2.422 -10.218 -3.000 1.00 0.73 H new ATOM 0 HG SER A 27 4.155 -10.768 -4.209 1.00 1.10 H new ATOM 415 N ALA A 28 3.460 -11.735 -0.297 1.00 0.69 N ATOM 416 CA ALA A 28 4.543 -11.498 0.650 1.00 0.74 C ATOM 417 C ALA A 28 4.432 -12.421 1.858 1.00 0.79 C ATOM 418 O ALA A 28 5.342 -12.482 2.686 1.00 0.89 O ATOM 419 CB ALA A 28 4.554 -10.042 1.088 1.00 0.72 C ATOM 0 H ALA A 28 2.523 -11.626 0.092 1.00 0.69 H new ATOM 0 HA ALA A 28 5.485 -11.719 0.148 1.00 0.74 H new ATOM 0 HB1 ALA A 28 5.368 -9.881 1.795 1.00 0.72 H new ATOM 0 HB2 ALA A 28 4.697 -9.401 0.218 1.00 0.72 H new ATOM 0 HB3 ALA A 28 3.605 -9.799 1.566 1.00 0.72 H new ATOM 425 N GLN A 29 3.306 -13.128 1.950 1.00 0.77 N ATOM 426 CA GLN A 29 3.060 -14.088 3.027 1.00 0.82 C ATOM 427 C GLN A 29 2.935 -13.383 4.377 1.00 0.81 C ATOM 428 O GLN A 29 3.263 -13.947 5.424 1.00 0.96 O ATOM 429 CB GLN A 29 4.167 -15.144 3.079 1.00 0.99 C ATOM 430 CG GLN A 29 3.632 -16.565 3.094 1.00 1.21 C ATOM 431 CD GLN A 29 2.930 -16.933 1.800 1.00 1.37 C ATOM 432 OE1 GLN A 29 3.411 -16.393 0.693 1.00 2.21 O flip ATOM 433 NE2 GLN A 29 1.973 -17.704 1.797 1.00 1.29 N flip ATOM 0 H GLN A 29 2.539 -13.052 1.281 1.00 0.77 H new ATOM 0 HA GLN A 29 2.115 -14.587 2.815 1.00 0.82 H new ATOM 0 HB2 GLN A 29 4.823 -15.018 2.217 1.00 0.99 H new ATOM 0 HB3 GLN A 29 4.775 -14.981 3.969 1.00 0.99 H new ATOM 0 HG2 GLN A 29 4.455 -17.258 3.267 1.00 1.21 H new ATOM 0 HG3 GLN A 29 2.938 -16.680 3.926 1.00 1.21 H new ATOM 0 HE21 GLN A 29 1.633 -18.099 2.674 1.00 1.29 H new ATOM 0 HE22 GLN A 29 1.519 -17.949 0.917 1.00 1.29 H new ATOM 442 N TRP A 30 2.435 -12.155 4.347 1.00 0.70 N ATOM 443 CA TRP A 30 2.220 -11.381 5.562 1.00 0.73 C ATOM 444 C TRP A 30 0.833 -11.665 6.125 1.00 0.73 C ATOM 445 O TRP A 30 0.042 -12.389 5.516 1.00 1.02 O ATOM 446 CB TRP A 30 2.411 -9.882 5.307 1.00 0.70 C ATOM 447 CG TRP A 30 3.834 -9.504 5.034 1.00 0.74 C ATOM 448 CD1 TRP A 30 4.949 -10.212 5.381 1.00 0.95 C ATOM 449 CD2 TRP A 30 4.298 -8.321 4.375 1.00 0.65 C ATOM 450 NE1 TRP A 30 6.075 -9.547 4.967 1.00 0.94 N ATOM 451 CE2 TRP A 30 5.705 -8.382 4.353 1.00 0.75 C ATOM 452 CE3 TRP A 30 3.665 -7.217 3.803 1.00 0.64 C ATOM 453 CZ2 TRP A 30 6.484 -7.381 3.778 1.00 0.74 C ATOM 454 CZ3 TRP A 30 4.439 -6.224 3.232 1.00 0.72 C ATOM 455 CH2 TRP A 30 5.836 -6.311 3.226 1.00 0.72 C ATOM 0 H TRP A 30 2.169 -11.671 3.489 1.00 0.70 H new ATOM 0 HA TRP A 30 2.964 -11.685 6.298 1.00 0.73 H new ATOM 0 HB2 TRP A 30 1.794 -9.583 4.460 1.00 0.70 H new ATOM 0 HB3 TRP A 30 2.054 -9.325 6.173 1.00 0.70 H new ATOM 0 HD1 TRP A 30 4.945 -11.157 5.904 1.00 0.95 H new ATOM 0 HE1 TRP A 30 7.034 -9.869 5.096 1.00 0.94 H new ATOM 0 HE3 TRP A 30 2.588 -7.139 3.806 1.00 0.64 H new ATOM 0 HZ2 TRP A 30 7.562 -7.448 3.768 1.00 0.74 H new ATOM 0 HZ3 TRP A 30 3.958 -5.367 2.783 1.00 0.72 H new ATOM 0 HH2 TRP A 30 6.414 -5.517 2.776 1.00 0.72 H new ATOM 466 N GLY A 31 0.552 -11.119 7.296 1.00 0.62 N ATOM 467 CA GLY A 31 -0.694 -11.425 7.972 1.00 0.71 C ATOM 468 C GLY A 31 -1.471 -10.190 8.379 1.00 0.78 C ATOM 469 O GLY A 31 -1.910 -10.087 9.523 1.00 1.67 O ATOM 0 H GLY A 31 1.162 -10.470 7.792 1.00 0.62 H new ATOM 0 HA2 GLY A 31 -1.314 -12.037 7.317 1.00 0.71 H new ATOM 0 HA3 GLY A 31 -0.482 -12.022 8.859 1.00 0.71 H new ATOM 473 N ALA A 32 -1.631 -9.261 7.438 1.00 0.52 N ATOM 474 CA ALA A 32 -2.447 -8.057 7.634 1.00 0.41 C ATOM 475 C ALA A 32 -1.953 -7.200 8.800 1.00 0.42 C ATOM 476 O ALA A 32 -2.355 -7.397 9.945 1.00 0.57 O ATOM 477 CB ALA A 32 -3.915 -8.423 7.827 1.00 0.44 C ATOM 0 H ALA A 32 -1.199 -9.319 6.516 1.00 0.52 H new ATOM 0 HA ALA A 32 -2.347 -7.458 6.729 1.00 0.41 H new ATOM 0 HB1 ALA A 32 -4.501 -7.515 7.970 1.00 0.44 H new ATOM 0 HB2 ALA A 32 -4.277 -8.953 6.946 1.00 0.44 H new ATOM 0 HB3 ALA A 32 -4.018 -9.063 8.703 1.00 0.44 H new ATOM 483 N MET A 33 -1.093 -6.238 8.498 1.00 0.33 N ATOM 484 CA MET A 33 -0.533 -5.367 9.522 1.00 0.32 C ATOM 485 C MET A 33 -0.291 -3.973 8.974 1.00 0.27 C ATOM 486 O MET A 33 -0.081 -3.792 7.771 1.00 0.26 O ATOM 487 CB MET A 33 0.771 -5.941 10.078 1.00 0.39 C ATOM 488 CG MET A 33 1.822 -6.208 9.018 1.00 0.49 C ATOM 489 SD MET A 33 3.383 -6.758 9.723 1.00 0.56 S ATOM 490 CE MET A 33 4.305 -7.149 8.239 1.00 0.84 C ATOM 0 H MET A 33 -0.767 -6.041 7.552 1.00 0.33 H new ATOM 0 HA MET A 33 -1.259 -5.304 10.333 1.00 0.32 H new ATOM 0 HB2 MET A 33 1.178 -5.247 10.814 1.00 0.39 H new ATOM 0 HB3 MET A 33 0.553 -6.871 10.603 1.00 0.39 H new ATOM 0 HG2 MET A 33 1.452 -6.965 8.326 1.00 0.49 H new ATOM 0 HG3 MET A 33 1.988 -5.300 8.438 1.00 0.49 H new ATOM 0 HE1 MET A 33 5.299 -7.505 8.511 1.00 0.84 H new ATOM 0 HE2 MET A 33 3.782 -7.925 7.680 1.00 0.84 H new ATOM 0 HE3 MET A 33 4.397 -6.255 7.621 1.00 0.84 H new ATOM 500 N THR A 34 -0.328 -2.996 9.862 1.00 0.28 N ATOM 501 CA THR A 34 -0.118 -1.611 9.492 1.00 0.27 C ATOM 502 C THR A 34 1.361 -1.339 9.223 1.00 0.25 C ATOM 503 O THR A 34 2.179 -1.337 10.140 1.00 0.31 O ATOM 504 CB THR A 34 -0.626 -0.681 10.605 1.00 0.35 C ATOM 505 OG1 THR A 34 -1.939 -1.091 11.008 1.00 0.75 O ATOM 506 CG2 THR A 34 -0.675 0.760 10.135 1.00 0.46 C ATOM 0 H THR A 34 -0.504 -3.141 10.856 1.00 0.28 H new ATOM 0 HA THR A 34 -0.678 -1.415 8.578 1.00 0.27 H new ATOM 0 HB THR A 34 0.064 -0.747 11.446 1.00 0.35 H new ATOM 0 HG1 THR A 34 -2.263 -0.499 11.719 1.00 0.75 H new ATOM 0 HG21 THR A 34 -1.038 1.394 10.944 1.00 0.46 H new ATOM 0 HG22 THR A 34 0.325 1.082 9.843 1.00 0.46 H new ATOM 0 HG23 THR A 34 -1.347 0.841 9.280 1.00 0.46 H new ATOM 514 N MET A 35 1.695 -1.137 7.959 1.00 0.21 N ATOM 515 CA MET A 35 3.071 -0.857 7.562 1.00 0.24 C ATOM 516 C MET A 35 3.155 0.412 6.738 1.00 0.21 C ATOM 517 O MET A 35 2.181 0.821 6.114 1.00 0.29 O ATOM 518 CB MET A 35 3.660 -2.025 6.774 1.00 0.31 C ATOM 519 CG MET A 35 4.483 -2.968 7.628 1.00 1.05 C ATOM 520 SD MET A 35 5.931 -2.163 8.336 1.00 1.60 S ATOM 521 CE MET A 35 6.863 -1.757 6.860 1.00 1.45 C ATOM 0 H MET A 35 1.031 -1.161 7.185 1.00 0.21 H new ATOM 0 HA MET A 35 3.652 -0.719 8.474 1.00 0.24 H new ATOM 0 HB2 MET A 35 2.850 -2.584 6.305 1.00 0.31 H new ATOM 0 HB3 MET A 35 4.285 -1.634 5.971 1.00 0.31 H new ATOM 0 HG2 MET A 35 3.861 -3.364 8.431 1.00 1.05 H new ATOM 0 HG3 MET A 35 4.802 -3.817 7.024 1.00 1.05 H new ATOM 0 HE1 MET A 35 7.904 -1.571 7.126 1.00 1.45 H new ATOM 0 HE2 MET A 35 6.811 -2.588 6.157 1.00 1.45 H new ATOM 0 HE3 MET A 35 6.442 -0.864 6.398 1.00 1.45 H new ATOM 531 N GLU A 36 4.327 1.019 6.736 1.00 0.24 N ATOM 532 CA GLU A 36 4.545 2.268 6.020 1.00 0.26 C ATOM 533 C GLU A 36 5.176 1.997 4.657 1.00 0.25 C ATOM 534 O GLU A 36 6.025 1.113 4.523 1.00 0.34 O ATOM 535 CB GLU A 36 5.444 3.192 6.846 1.00 0.35 C ATOM 536 CG GLU A 36 5.591 4.592 6.270 1.00 0.46 C ATOM 537 CD GLU A 36 6.486 5.478 7.112 1.00 0.63 C ATOM 538 OE1 GLU A 36 6.662 5.185 8.317 1.00 0.89 O ATOM 539 OE2 GLU A 36 7.025 6.470 6.578 1.00 1.00 O ATOM 0 H GLU A 36 5.150 0.667 7.225 1.00 0.24 H new ATOM 0 HA GLU A 36 3.583 2.756 5.864 1.00 0.26 H new ATOM 0 HB2 GLU A 36 5.040 3.267 7.856 1.00 0.35 H new ATOM 0 HB3 GLU A 36 6.432 2.740 6.930 1.00 0.35 H new ATOM 0 HG2 GLU A 36 5.998 4.525 5.261 1.00 0.46 H new ATOM 0 HG3 GLU A 36 4.606 5.052 6.186 1.00 0.46 H new ATOM 546 N PHE A 37 4.752 2.750 3.654 1.00 0.21 N ATOM 547 CA PHE A 37 5.277 2.600 2.304 1.00 0.20 C ATOM 548 C PHE A 37 5.904 3.908 1.841 1.00 0.23 C ATOM 549 O PHE A 37 5.307 4.977 1.987 1.00 0.37 O ATOM 550 CB PHE A 37 4.165 2.172 1.340 1.00 0.24 C ATOM 551 CG PHE A 37 3.583 0.821 1.654 1.00 0.21 C ATOM 552 CD1 PHE A 37 2.500 0.703 2.508 1.00 0.26 C ATOM 553 CD2 PHE A 37 4.115 -0.328 1.088 1.00 0.28 C ATOM 554 CE1 PHE A 37 1.958 -0.535 2.794 1.00 0.25 C ATOM 555 CE2 PHE A 37 3.579 -1.568 1.371 1.00 0.31 C ATOM 556 CZ PHE A 37 2.519 -1.677 2.246 1.00 0.25 C ATOM 0 H PHE A 37 4.042 3.476 3.750 1.00 0.21 H new ATOM 0 HA PHE A 37 6.043 1.824 2.311 1.00 0.20 H new ATOM 0 HB2 PHE A 37 3.369 2.916 1.364 1.00 0.24 H new ATOM 0 HB3 PHE A 37 4.560 2.161 0.324 1.00 0.24 H new ATOM 0 HD1 PHE A 37 2.074 1.589 2.956 1.00 0.26 H new ATOM 0 HD2 PHE A 37 4.959 -0.252 0.418 1.00 0.28 H new ATOM 0 HE1 PHE A 37 1.099 -0.612 3.444 1.00 0.25 H new ATOM 0 HE2 PHE A 37 3.990 -2.453 0.907 1.00 0.31 H new ATOM 0 HZ PHE A 37 2.127 -2.650 2.503 1.00 0.25 H new ATOM 566 N ALA A 38 7.109 3.822 1.300 1.00 0.19 N ATOM 567 CA ALA A 38 7.820 5.002 0.832 1.00 0.21 C ATOM 568 C ALA A 38 7.525 5.262 -0.637 1.00 0.24 C ATOM 569 O ALA A 38 7.652 4.365 -1.469 1.00 0.34 O ATOM 570 CB ALA A 38 9.315 4.842 1.056 1.00 0.28 C ATOM 0 H ALA A 38 7.616 2.946 1.174 1.00 0.19 H new ATOM 0 HA ALA A 38 7.473 5.862 1.405 1.00 0.21 H new ATOM 0 HB1 ALA A 38 9.833 5.733 0.701 1.00 0.28 H new ATOM 0 HB2 ALA A 38 9.511 4.708 2.120 1.00 0.28 H new ATOM 0 HB3 ALA A 38 9.674 3.971 0.508 1.00 0.28 H new ATOM 576 N ALA A 39 7.133 6.485 -0.949 1.00 0.26 N ATOM 577 CA ALA A 39 6.810 6.860 -2.316 1.00 0.35 C ATOM 578 C ALA A 39 7.981 7.596 -2.960 1.00 0.42 C ATOM 579 O ALA A 39 8.920 8.001 -2.269 1.00 0.56 O ATOM 580 CB ALA A 39 5.563 7.735 -2.337 1.00 0.60 C ATOM 0 H ALA A 39 7.030 7.240 -0.270 1.00 0.26 H new ATOM 0 HA ALA A 39 6.616 5.953 -2.889 1.00 0.35 H new ATOM 0 HB1 ALA A 39 5.329 8.011 -3.365 1.00 0.60 H new ATOM 0 HB2 ALA A 39 4.725 7.185 -1.909 1.00 0.60 H new ATOM 0 HB3 ALA A 39 5.741 8.637 -1.751 1.00 0.60 H new ATOM 586 N PRO A 40 7.965 7.754 -4.294 1.00 0.60 N ATOM 587 CA PRO A 40 8.934 8.599 -4.990 1.00 0.90 C ATOM 588 C PRO A 40 8.849 10.049 -4.509 1.00 0.96 C ATOM 589 O PRO A 40 7.787 10.496 -4.068 1.00 0.80 O ATOM 590 CB PRO A 40 8.519 8.502 -6.464 1.00 1.10 C ATOM 591 CG PRO A 40 7.706 7.258 -6.558 1.00 1.00 C ATOM 592 CD PRO A 40 7.024 7.111 -5.228 1.00 0.71 C ATOM 0 HA PRO A 40 9.961 8.281 -4.813 1.00 0.90 H new ATOM 0 HB2 PRO A 40 7.941 9.374 -6.769 1.00 1.10 H new ATOM 0 HB3 PRO A 40 9.391 8.453 -7.116 1.00 1.10 H new ATOM 0 HG2 PRO A 40 6.977 7.328 -7.365 1.00 1.00 H new ATOM 0 HG3 PRO A 40 8.336 6.395 -6.771 1.00 1.00 H new ATOM 0 HD2 PRO A 40 6.050 7.600 -5.219 1.00 0.71 H new ATOM 0 HD3 PRO A 40 6.857 6.064 -4.975 1.00 0.71 H new ATOM 600 N PRO A 41 9.962 10.799 -4.591 1.00 1.32 N ATOM 601 CA PRO A 41 10.022 12.203 -4.146 1.00 1.56 C ATOM 602 C PRO A 41 8.965 13.094 -4.807 1.00 1.53 C ATOM 603 O PRO A 41 8.716 14.214 -4.354 1.00 1.74 O ATOM 604 CB PRO A 41 11.425 12.648 -4.561 1.00 1.94 C ATOM 605 CG PRO A 41 12.218 11.392 -4.639 1.00 2.05 C ATOM 606 CD PRO A 41 11.262 10.332 -5.103 1.00 1.62 C ATOM 0 HA PRO A 41 9.823 12.288 -3.078 1.00 1.56 H new ATOM 0 HB2 PRO A 41 11.408 13.165 -5.521 1.00 1.94 H new ATOM 0 HB3 PRO A 41 11.851 13.340 -3.834 1.00 1.94 H new ATOM 0 HG2 PRO A 41 13.051 11.498 -5.334 1.00 2.05 H new ATOM 0 HG3 PRO A 41 12.643 11.137 -3.668 1.00 2.05 H new ATOM 0 HD2 PRO A 41 11.258 10.242 -6.189 1.00 1.62 H new ATOM 0 HD3 PRO A 41 11.523 9.352 -4.703 1.00 1.62 H new ATOM 614 N ALA A 42 8.369 12.603 -5.889 1.00 1.33 N ATOM 615 CA ALA A 42 7.260 13.289 -6.549 1.00 1.29 C ATOM 616 C ALA A 42 6.104 13.533 -5.580 1.00 1.14 C ATOM 617 O ALA A 42 5.471 14.591 -5.604 1.00 1.25 O ATOM 618 CB ALA A 42 6.778 12.478 -7.742 1.00 1.28 C ATOM 0 H ALA A 42 8.638 11.724 -6.332 1.00 1.33 H new ATOM 0 HA ALA A 42 7.621 14.257 -6.895 1.00 1.29 H new ATOM 0 HB1 ALA A 42 5.952 12.999 -8.226 1.00 1.28 H new ATOM 0 HB2 ALA A 42 7.595 12.355 -8.453 1.00 1.28 H new ATOM 0 HB3 ALA A 42 6.441 11.498 -7.404 1.00 1.28 H new ATOM 624 N GLY A 43 5.843 12.556 -4.723 1.00 0.93 N ATOM 625 CA GLY A 43 4.770 12.680 -3.766 1.00 0.86 C ATOM 626 C GLY A 43 3.618 11.750 -4.080 1.00 0.66 C ATOM 627 O GLY A 43 3.605 11.087 -5.121 1.00 0.67 O ATOM 0 H GLY A 43 6.359 11.678 -4.676 1.00 0.93 H new ATOM 0 HA2 GLY A 43 5.149 12.463 -2.767 1.00 0.86 H new ATOM 0 HA3 GLY A 43 4.412 13.709 -3.755 1.00 0.86 H new ATOM 631 N LEU A 44 2.646 11.715 -3.187 1.00 0.62 N ATOM 632 CA LEU A 44 1.490 10.842 -3.331 1.00 0.50 C ATOM 633 C LEU A 44 0.351 11.556 -4.049 1.00 0.54 C ATOM 634 O LEU A 44 0.293 12.786 -4.071 1.00 0.61 O ATOM 635 CB LEU A 44 0.997 10.364 -1.955 1.00 0.59 C ATOM 636 CG LEU A 44 1.864 9.313 -1.252 1.00 0.63 C ATOM 637 CD1 LEU A 44 2.099 8.123 -2.165 1.00 0.97 C ATOM 638 CD2 LEU A 44 3.185 9.908 -0.784 1.00 0.87 C ATOM 0 H LEU A 44 2.633 12.288 -2.343 1.00 0.62 H new ATOM 0 HA LEU A 44 1.801 9.982 -3.924 1.00 0.50 H new ATOM 0 HB2 LEU A 44 0.913 11.232 -1.301 1.00 0.59 H new ATOM 0 HB3 LEU A 44 -0.007 9.956 -2.074 1.00 0.59 H new ATOM 0 HG LEU A 44 1.327 8.969 -0.368 1.00 0.63 H new ATOM 0 HD11 LEU A 44 2.716 7.386 -1.651 1.00 0.97 H new ATOM 0 HD12 LEU A 44 1.142 7.673 -2.430 1.00 0.97 H new ATOM 0 HD13 LEU A 44 2.608 8.454 -3.070 1.00 0.97 H new ATOM 0 HD21 LEU A 44 3.776 9.137 -0.290 1.00 0.87 H new ATOM 0 HD22 LEU A 44 3.735 10.293 -1.643 1.00 0.87 H new ATOM 0 HD23 LEU A 44 2.990 10.721 -0.084 1.00 0.87 H new ATOM 650 N PRO A 45 -0.552 10.789 -4.674 1.00 0.54 N ATOM 651 CA PRO A 45 -1.779 11.327 -5.258 1.00 0.61 C ATOM 652 C PRO A 45 -2.809 11.681 -4.196 1.00 0.56 C ATOM 653 O PRO A 45 -2.495 11.805 -3.011 1.00 0.51 O ATOM 654 CB PRO A 45 -2.291 10.185 -6.135 1.00 0.69 C ATOM 655 CG PRO A 45 -1.729 8.946 -5.531 1.00 0.64 C ATOM 656 CD PRO A 45 -0.428 9.336 -4.885 1.00 0.54 C ATOM 0 HA PRO A 45 -1.598 12.251 -5.807 1.00 0.61 H new ATOM 0 HB2 PRO A 45 -3.381 10.157 -6.149 1.00 0.69 H new ATOM 0 HB3 PRO A 45 -1.962 10.304 -7.167 1.00 0.69 H new ATOM 0 HG2 PRO A 45 -2.416 8.527 -4.796 1.00 0.64 H new ATOM 0 HG3 PRO A 45 -1.570 8.181 -6.292 1.00 0.64 H new ATOM 0 HD2 PRO A 45 -0.277 8.808 -3.943 1.00 0.54 H new ATOM 0 HD3 PRO A 45 0.422 9.097 -5.525 1.00 0.54 H new ATOM 664 N GLN A 46 -4.034 11.846 -4.637 1.00 0.62 N ATOM 665 CA GLN A 46 -5.126 12.216 -3.767 1.00 0.61 C ATOM 666 C GLN A 46 -6.190 11.123 -3.751 1.00 0.57 C ATOM 667 O GLN A 46 -6.381 10.418 -4.746 1.00 0.64 O ATOM 668 CB GLN A 46 -5.725 13.553 -4.218 1.00 0.79 C ATOM 669 CG GLN A 46 -6.380 13.534 -5.599 1.00 1.44 C ATOM 670 CD GLN A 46 -5.418 13.243 -6.741 1.00 1.70 C ATOM 671 OE1 GLN A 46 -5.338 11.982 -7.143 1.00 2.12 O flip ATOM 672 NE2 GLN A 46 -4.777 14.145 -7.279 1.00 1.82 N flip ATOM 0 H GLN A 46 -4.303 11.727 -5.614 1.00 0.62 H new ATOM 0 HA GLN A 46 -4.745 12.331 -2.752 1.00 0.61 H new ATOM 0 HB2 GLN A 46 -6.468 13.867 -3.485 1.00 0.79 H new ATOM 0 HB3 GLN A 46 -4.937 14.306 -4.216 1.00 0.79 H new ATOM 0 HG2 GLN A 46 -7.170 12.783 -5.604 1.00 1.44 H new ATOM 0 HG3 GLN A 46 -6.856 14.498 -5.776 1.00 1.44 H new ATOM 0 HE21 GLN A 46 -4.864 15.104 -6.942 1.00 1.82 H new ATOM 0 HE22 GLN A 46 -4.158 13.934 -8.062 1.00 1.82 H new ATOM 681 N GLY A 47 -6.860 10.978 -2.617 1.00 0.57 N ATOM 682 CA GLY A 47 -7.890 9.967 -2.475 1.00 0.60 C ATOM 683 C GLY A 47 -7.418 8.807 -1.625 1.00 0.55 C ATOM 684 O GLY A 47 -7.993 7.719 -1.662 1.00 0.63 O ATOM 0 H GLY A 47 -6.707 11.548 -1.785 1.00 0.57 H new ATOM 0 HA2 GLY A 47 -8.777 10.412 -2.025 1.00 0.60 H new ATOM 0 HA3 GLY A 47 -8.181 9.602 -3.460 1.00 0.60 H new ATOM 688 N LEU A 48 -6.357 9.048 -0.868 1.00 0.47 N ATOM 689 CA LEU A 48 -5.743 8.031 -0.043 1.00 0.49 C ATOM 690 C LEU A 48 -5.444 8.562 1.358 1.00 0.38 C ATOM 691 O LEU A 48 -4.323 8.460 1.848 1.00 0.47 O ATOM 692 CB LEU A 48 -4.468 7.533 -0.730 1.00 0.64 C ATOM 693 CG LEU A 48 -3.648 8.587 -1.495 1.00 0.64 C ATOM 694 CD1 LEU A 48 -3.110 9.676 -0.580 1.00 0.59 C ATOM 695 CD2 LEU A 48 -2.505 7.917 -2.224 1.00 1.06 C ATOM 0 H LEU A 48 -5.901 9.958 -0.812 1.00 0.47 H new ATOM 0 HA LEU A 48 -6.436 7.198 0.074 1.00 0.49 H new ATOM 0 HB2 LEU A 48 -3.825 7.083 0.027 1.00 0.64 H new ATOM 0 HB3 LEU A 48 -4.742 6.741 -1.427 1.00 0.64 H new ATOM 0 HG LEU A 48 -4.317 9.065 -2.210 1.00 0.64 H new ATOM 0 HD11 LEU A 48 -2.539 10.395 -1.167 1.00 0.59 H new ATOM 0 HD12 LEU A 48 -3.941 10.185 -0.092 1.00 0.59 H new ATOM 0 HD13 LEU A 48 -2.464 9.230 0.176 1.00 0.59 H new ATOM 0 HD21 LEU A 48 -1.928 8.668 -2.764 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -1.861 7.412 -1.504 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -2.902 7.187 -2.930 1.00 1.06 H new ATOM 707 N LYS A 49 -6.467 9.071 2.022 1.00 0.32 N ATOM 708 CA LYS A 49 -6.281 9.718 3.315 1.00 0.34 C ATOM 709 C LYS A 49 -6.516 8.721 4.436 1.00 0.29 C ATOM 710 O LYS A 49 -7.010 7.620 4.193 1.00 0.27 O ATOM 711 CB LYS A 49 -7.254 10.887 3.477 1.00 0.48 C ATOM 712 CG LYS A 49 -8.646 10.456 3.924 1.00 1.15 C ATOM 713 CD LYS A 49 -9.610 11.624 3.982 1.00 1.58 C ATOM 714 CE LYS A 49 -9.882 12.189 2.598 1.00 2.11 C ATOM 715 NZ LYS A 49 -10.435 11.157 1.677 1.00 3.00 N ATOM 0 H LYS A 49 -7.432 9.051 1.692 1.00 0.32 H new ATOM 0 HA LYS A 49 -5.258 10.092 3.363 1.00 0.34 H new ATOM 0 HB2 LYS A 49 -6.848 11.590 4.204 1.00 0.48 H new ATOM 0 HB3 LYS A 49 -7.333 11.419 2.529 1.00 0.48 H new ATOM 0 HG2 LYS A 49 -9.030 9.702 3.237 1.00 1.15 H new ATOM 0 HG3 LYS A 49 -8.583 9.989 4.907 1.00 1.15 H new ATOM 0 HD2 LYS A 49 -10.547 11.302 4.435 1.00 1.58 H new ATOM 0 HD3 LYS A 49 -9.199 12.405 4.621 1.00 1.58 H new ATOM 0 HE2 LYS A 49 -10.584 13.020 2.676 1.00 2.11 H new ATOM 0 HE3 LYS A 49 -8.958 12.590 2.181 1.00 2.11 H new ATOM 0 HZ1 LYS A 49 -10.733 11.608 0.789 1.00 3.00 H new ATOM 0 HZ2 LYS A 49 -9.705 10.445 1.475 1.00 3.00 H new ATOM 0 HZ3 LYS A 49 -11.254 10.696 2.123 1.00 3.00 H new ATOM 729 N ALA A 50 -6.156 9.109 5.656 1.00 0.31 N ATOM 730 CA ALA A 50 -6.393 8.281 6.828 1.00 0.30 C ATOM 731 C ALA A 50 -7.848 7.836 6.887 1.00 0.29 C ATOM 732 O ALA A 50 -8.742 8.637 7.168 1.00 0.35 O ATOM 733 CB ALA A 50 -6.028 9.049 8.089 1.00 0.37 C ATOM 0 H ALA A 50 -5.697 9.997 5.856 1.00 0.31 H new ATOM 0 HA ALA A 50 -5.765 7.393 6.758 1.00 0.30 H new ATOM 0 HB1 ALA A 50 -6.208 8.422 8.962 1.00 0.37 H new ATOM 0 HB2 ALA A 50 -4.975 9.327 8.054 1.00 0.37 H new ATOM 0 HB3 ALA A 50 -6.639 9.949 8.156 1.00 0.37 H new ATOM 739 N GLY A 51 -8.079 6.564 6.596 1.00 0.27 N ATOM 740 CA GLY A 51 -9.425 6.035 6.592 1.00 0.30 C ATOM 741 C GLY A 51 -9.857 5.530 5.226 1.00 0.29 C ATOM 742 O GLY A 51 -10.836 4.790 5.123 1.00 0.38 O ATOM 0 H GLY A 51 -7.353 5.887 6.362 1.00 0.27 H new ATOM 0 HA2 GLY A 51 -9.492 5.220 7.313 1.00 0.30 H new ATOM 0 HA3 GLY A 51 -10.116 6.811 6.922 1.00 0.30 H new ATOM 746 N ASP A 52 -9.136 5.914 4.178 1.00 0.24 N ATOM 747 CA ASP A 52 -9.487 5.496 2.824 1.00 0.25 C ATOM 748 C ASP A 52 -8.999 4.093 2.546 1.00 0.24 C ATOM 749 O ASP A 52 -8.053 3.612 3.174 1.00 0.28 O ATOM 750 CB ASP A 52 -8.901 6.428 1.759 1.00 0.28 C ATOM 751 CG ASP A 52 -9.731 7.676 1.535 1.00 0.38 C ATOM 752 OD1 ASP A 52 -10.968 7.565 1.411 1.00 0.53 O ATOM 753 OD2 ASP A 52 -9.150 8.781 1.483 1.00 0.48 O ATOM 0 H ASP A 52 -8.310 6.510 4.238 1.00 0.24 H new ATOM 0 HA ASP A 52 -10.575 5.535 2.769 1.00 0.25 H new ATOM 0 HB2 ASP A 52 -7.893 6.718 2.055 1.00 0.28 H new ATOM 0 HB3 ASP A 52 -8.813 5.884 0.818 1.00 0.28 H new ATOM 758 N ARG A 53 -9.643 3.440 1.601 1.00 0.27 N ATOM 759 CA ARG A 53 -9.203 2.143 1.154 1.00 0.31 C ATOM 760 C ARG A 53 -8.649 2.256 -0.255 1.00 0.31 C ATOM 761 O ARG A 53 -9.338 2.693 -1.176 1.00 0.50 O ATOM 762 CB ARG A 53 -10.348 1.140 1.214 1.00 0.45 C ATOM 763 CG ARG A 53 -9.872 -0.297 1.128 1.00 0.75 C ATOM 764 CD ARG A 53 -10.901 -1.265 1.680 1.00 1.03 C ATOM 765 NE ARG A 53 -10.386 -2.630 1.736 1.00 1.87 N ATOM 766 CZ ARG A 53 -9.807 -3.163 2.815 1.00 2.33 C ATOM 767 NH1 ARG A 53 -9.687 -2.444 3.929 1.00 2.43 N ATOM 768 NH2 ARG A 53 -9.367 -4.414 2.781 1.00 3.26 N ATOM 0 H ARG A 53 -10.476 3.791 1.128 1.00 0.27 H new ATOM 0 HA ARG A 53 -8.414 1.782 1.814 1.00 0.31 H new ATOM 0 HB2 ARG A 53 -10.900 1.280 2.143 1.00 0.45 H new ATOM 0 HB3 ARG A 53 -11.042 1.338 0.397 1.00 0.45 H new ATOM 0 HG2 ARG A 53 -9.658 -0.547 0.089 1.00 0.75 H new ATOM 0 HG3 ARG A 53 -8.939 -0.404 1.681 1.00 0.75 H new ATOM 0 HD2 ARG A 53 -11.199 -0.948 2.679 1.00 1.03 H new ATOM 0 HD3 ARG A 53 -11.795 -1.239 1.057 1.00 1.03 H new ATOM 0 HE ARG A 53 -10.474 -3.211 0.902 1.00 1.87 H new ATOM 0 HH11 ARG A 53 -10.037 -1.486 3.958 1.00 2.43 H new ATOM 0 HH12 ARG A 53 -9.245 -2.851 4.753 1.00 2.43 H new ATOM 0 HH21 ARG A 53 -9.471 -4.968 1.931 1.00 3.26 H new ATOM 0 HH22 ARG A 53 -8.925 -4.822 3.605 1.00 3.26 H new ATOM 782 N VAL A 54 -7.391 1.894 -0.408 1.00 0.19 N ATOM 783 CA VAL A 54 -6.707 2.021 -1.685 1.00 0.19 C ATOM 784 C VAL A 54 -6.103 0.692 -2.117 1.00 0.15 C ATOM 785 O VAL A 54 -5.869 -0.198 -1.291 1.00 0.19 O ATOM 786 CB VAL A 54 -5.599 3.094 -1.611 1.00 0.23 C ATOM 787 CG1 VAL A 54 -6.207 4.485 -1.530 1.00 0.30 C ATOM 788 CG2 VAL A 54 -4.708 2.836 -0.410 1.00 0.25 C ATOM 0 H VAL A 54 -6.816 1.507 0.340 1.00 0.19 H new ATOM 0 HA VAL A 54 -7.448 2.326 -2.424 1.00 0.19 H new ATOM 0 HB VAL A 54 -4.996 3.037 -2.517 1.00 0.23 H new ATOM 0 HG11 VAL A 54 -5.411 5.228 -1.479 1.00 0.30 H new ATOM 0 HG12 VAL A 54 -6.817 4.668 -2.415 1.00 0.30 H new ATOM 0 HG13 VAL A 54 -6.830 4.558 -0.639 1.00 0.30 H new ATOM 0 HG21 VAL A 54 -3.929 3.597 -0.365 1.00 0.25 H new ATOM 0 HG22 VAL A 54 -5.305 2.874 0.501 1.00 0.25 H new ATOM 0 HG23 VAL A 54 -4.249 1.852 -0.502 1.00 0.25 H new ATOM 798 N ALA A 55 -5.889 0.555 -3.414 1.00 0.14 N ATOM 799 CA ALA A 55 -5.236 -0.615 -3.973 1.00 0.13 C ATOM 800 C ALA A 55 -3.906 -0.202 -4.581 1.00 0.13 C ATOM 801 O ALA A 55 -3.854 0.699 -5.416 1.00 0.16 O ATOM 802 CB ALA A 55 -6.128 -1.276 -5.015 1.00 0.15 C ATOM 0 H ALA A 55 -6.163 1.251 -4.108 1.00 0.14 H new ATOM 0 HA ALA A 55 -5.055 -1.343 -3.182 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -5.623 -2.151 -5.424 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -7.065 -1.582 -4.550 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.335 -0.569 -5.818 1.00 0.15 H new ATOM 808 N PHE A 56 -2.835 -0.840 -4.150 1.00 0.16 N ATOM 809 CA PHE A 56 -1.502 -0.445 -4.572 1.00 0.16 C ATOM 810 C PHE A 56 -0.612 -1.647 -4.821 1.00 0.15 C ATOM 811 O PHE A 56 -1.034 -2.795 -4.675 1.00 0.17 O ATOM 812 CB PHE A 56 -0.850 0.463 -3.518 1.00 0.19 C ATOM 813 CG PHE A 56 -0.995 -0.017 -2.092 1.00 0.21 C ATOM 814 CD1 PHE A 56 -2.145 0.256 -1.367 1.00 0.26 C ATOM 815 CD2 PHE A 56 0.018 -0.745 -1.479 1.00 0.27 C ATOM 816 CE1 PHE A 56 -2.283 -0.188 -0.065 1.00 0.34 C ATOM 817 CE2 PHE A 56 -0.117 -1.187 -0.176 1.00 0.33 C ATOM 818 CZ PHE A 56 -1.252 -0.893 0.538 1.00 0.36 C ATOM 0 H PHE A 56 -2.860 -1.633 -3.509 1.00 0.16 H new ATOM 0 HA PHE A 56 -1.610 0.101 -5.509 1.00 0.16 H new ATOM 0 HB2 PHE A 56 0.211 0.560 -3.748 1.00 0.19 H new ATOM 0 HB3 PHE A 56 -1.285 1.459 -3.597 1.00 0.19 H new ATOM 0 HD1 PHE A 56 -2.943 0.822 -1.825 1.00 0.26 H new ATOM 0 HD2 PHE A 56 0.921 -0.968 -2.027 1.00 0.27 H new ATOM 0 HE1 PHE A 56 -3.192 0.014 0.482 1.00 0.34 H new ATOM 0 HE2 PHE A 56 0.672 -1.765 0.281 1.00 0.33 H new ATOM 0 HZ PHE A 56 -1.342 -1.210 1.567 1.00 0.36 H new ATOM 828 N SER A 57 0.611 -1.380 -5.240 1.00 0.23 N ATOM 829 CA SER A 57 1.635 -2.388 -5.239 1.00 0.27 C ATOM 830 C SER A 57 2.907 -1.787 -4.664 1.00 0.30 C ATOM 831 O SER A 57 2.921 -0.609 -4.293 1.00 0.51 O ATOM 832 CB SER A 57 1.832 -2.936 -6.654 1.00 0.37 C ATOM 833 OG SER A 57 1.596 -1.944 -7.639 1.00 1.08 O ATOM 0 H SER A 57 0.912 -0.469 -5.585 1.00 0.23 H new ATOM 0 HA SER A 57 1.346 -3.233 -4.614 1.00 0.27 H new ATOM 0 HB2 SER A 57 2.848 -3.318 -6.758 1.00 0.37 H new ATOM 0 HB3 SER A 57 1.157 -3.777 -6.816 1.00 0.37 H new ATOM 0 HG SER A 57 2.211 -2.077 -8.391 1.00 1.08 H new ATOM 839 N PHE A 58 3.970 -2.565 -4.607 1.00 0.21 N ATOM 840 CA PHE A 58 5.230 -2.090 -4.062 1.00 0.23 C ATOM 841 C PHE A 58 6.324 -3.100 -4.334 1.00 0.20 C ATOM 842 O PHE A 58 6.043 -4.277 -4.563 1.00 0.23 O ATOM 843 CB PHE A 58 5.122 -1.840 -2.553 1.00 0.29 C ATOM 844 CG PHE A 58 4.948 -3.092 -1.736 1.00 0.30 C ATOM 845 CD1 PHE A 58 3.707 -3.702 -1.634 1.00 0.33 C ATOM 846 CD2 PHE A 58 6.024 -3.656 -1.070 1.00 0.36 C ATOM 847 CE1 PHE A 58 3.545 -4.852 -0.887 1.00 0.37 C ATOM 848 CE2 PHE A 58 5.868 -4.806 -0.320 1.00 0.41 C ATOM 849 CZ PHE A 58 4.627 -5.405 -0.230 1.00 0.40 C ATOM 0 H PHE A 58 3.988 -3.532 -4.932 1.00 0.21 H new ATOM 0 HA PHE A 58 5.474 -1.146 -4.549 1.00 0.23 H new ATOM 0 HB2 PHE A 58 6.019 -1.320 -2.216 1.00 0.29 H new ATOM 0 HB3 PHE A 58 4.279 -1.175 -2.365 1.00 0.29 H new ATOM 0 HD1 PHE A 58 2.858 -3.273 -2.145 1.00 0.33 H new ATOM 0 HD2 PHE A 58 6.996 -3.191 -1.138 1.00 0.36 H new ATOM 0 HE1 PHE A 58 2.574 -5.319 -0.817 1.00 0.37 H new ATOM 0 HE2 PHE A 58 6.715 -5.235 0.195 1.00 0.41 H new ATOM 0 HZ PHE A 58 4.502 -6.305 0.354 1.00 0.40 H new ATOM 859 N ARG A 59 7.560 -2.646 -4.303 1.00 0.23 N ATOM 860 CA ARG A 59 8.690 -3.527 -4.509 1.00 0.29 C ATOM 861 C ARG A 59 9.464 -3.685 -3.214 1.00 0.38 C ATOM 862 O ARG A 59 9.721 -2.701 -2.518 1.00 0.53 O ATOM 863 CB ARG A 59 9.617 -2.984 -5.596 1.00 0.42 C ATOM 864 CG ARG A 59 8.908 -2.617 -6.886 1.00 0.59 C ATOM 865 CD ARG A 59 9.897 -2.221 -7.971 1.00 0.63 C ATOM 866 NE ARG A 59 10.967 -1.366 -7.453 1.00 1.59 N ATOM 867 CZ ARG A 59 11.111 -0.075 -7.740 1.00 2.06 C ATOM 868 NH1 ARG A 59 10.261 0.530 -8.560 1.00 1.94 N ATOM 869 NH2 ARG A 59 12.115 0.610 -7.201 1.00 3.07 N ATOM 0 H ARG A 59 7.807 -1.670 -4.137 1.00 0.23 H new ATOM 0 HA ARG A 59 8.311 -4.497 -4.830 1.00 0.29 H new ATOM 0 HB2 ARG A 59 10.132 -2.103 -5.213 1.00 0.42 H new ATOM 0 HB3 ARG A 59 10.381 -3.730 -5.813 1.00 0.42 H new ATOM 0 HG2 ARG A 59 8.311 -3.462 -7.227 1.00 0.59 H new ATOM 0 HG3 ARG A 59 8.219 -1.793 -6.702 1.00 0.59 H new ATOM 0 HD2 ARG A 59 10.331 -3.119 -8.411 1.00 0.63 H new ATOM 0 HD3 ARG A 59 9.370 -1.698 -8.769 1.00 0.63 H new ATOM 0 HE ARG A 59 11.651 -1.791 -6.827 1.00 1.59 H new ATOM 0 HH11 ARG A 59 9.491 0.005 -8.975 1.00 1.94 H new ATOM 0 HH12 ARG A 59 10.378 1.520 -8.776 1.00 1.94 H new ATOM 0 HH21 ARG A 59 12.769 0.145 -6.571 1.00 3.07 H new ATOM 0 HH22 ARG A 59 12.231 1.600 -7.417 1.00 3.07 H new ATOM 883 N LEU A 60 9.814 -4.917 -2.884 1.00 0.37 N ATOM 884 CA LEU A 60 10.662 -5.168 -1.733 1.00 0.46 C ATOM 885 C LEU A 60 12.111 -5.225 -2.162 1.00 0.59 C ATOM 886 O LEU A 60 12.517 -6.130 -2.891 1.00 0.71 O ATOM 887 CB LEU A 60 10.294 -6.470 -1.025 1.00 0.53 C ATOM 888 CG LEU A 60 9.272 -6.337 0.102 1.00 0.57 C ATOM 889 CD1 LEU A 60 9.102 -7.671 0.806 1.00 1.04 C ATOM 890 CD2 LEU A 60 9.715 -5.278 1.100 1.00 0.83 C ATOM 0 H LEU A 60 9.526 -5.753 -3.393 1.00 0.37 H new ATOM 0 HA LEU A 60 10.510 -4.347 -1.032 1.00 0.46 H new ATOM 0 HB2 LEU A 60 9.904 -7.169 -1.765 1.00 0.53 H new ATOM 0 HB3 LEU A 60 11.203 -6.912 -0.618 1.00 0.53 H new ATOM 0 HG LEU A 60 8.317 -6.034 -0.328 1.00 0.57 H new ATOM 0 HD11 LEU A 60 8.372 -7.568 1.609 1.00 1.04 H new ATOM 0 HD12 LEU A 60 8.754 -8.417 0.092 1.00 1.04 H new ATOM 0 HD13 LEU A 60 10.058 -7.986 1.224 1.00 1.04 H new ATOM 0 HD21 LEU A 60 8.975 -5.196 1.896 1.00 0.83 H new ATOM 0 HD22 LEU A 60 10.678 -5.560 1.527 1.00 0.83 H new ATOM 0 HD23 LEU A 60 9.810 -4.318 0.593 1.00 0.83 H new ATOM 902 N ASP A 61 12.880 -4.254 -1.720 1.00 0.69 N ATOM 903 CA ASP A 61 14.291 -4.206 -2.051 1.00 0.92 C ATOM 904 C ASP A 61 15.068 -5.103 -1.096 1.00 1.02 C ATOM 905 O ASP A 61 14.561 -5.469 -0.034 1.00 0.96 O ATOM 906 CB ASP A 61 14.821 -2.771 -1.999 1.00 1.08 C ATOM 907 CG ASP A 61 14.141 -1.856 -2.999 1.00 1.45 C ATOM 908 OD1 ASP A 61 14.322 -2.057 -4.215 1.00 1.87 O ATOM 909 OD2 ASP A 61 13.399 -0.944 -2.567 1.00 1.77 O ATOM 0 H ASP A 61 12.555 -3.487 -1.131 1.00 0.69 H new ATOM 0 HA ASP A 61 14.425 -4.568 -3.070 1.00 0.92 H new ATOM 0 HB2 ASP A 61 14.679 -2.373 -0.994 1.00 1.08 H new ATOM 0 HB3 ASP A 61 15.894 -2.778 -2.191 1.00 1.08 H new ATOM 914 N PRO A 62 16.321 -5.442 -1.435 1.00 1.24 N ATOM 915 CA PRO A 62 17.112 -6.419 -0.683 1.00 1.37 C ATOM 916 C PRO A 62 17.552 -5.891 0.678 1.00 1.40 C ATOM 917 O PRO A 62 18.238 -6.578 1.430 1.00 1.57 O ATOM 918 CB PRO A 62 18.335 -6.676 -1.580 1.00 1.62 C ATOM 919 CG PRO A 62 18.026 -6.016 -2.883 1.00 1.62 C ATOM 920 CD PRO A 62 17.077 -4.901 -2.566 1.00 1.42 C ATOM 0 HA PRO A 62 16.535 -7.318 -0.466 1.00 1.37 H new ATOM 0 HB2 PRO A 62 19.240 -6.262 -1.136 1.00 1.62 H new ATOM 0 HB3 PRO A 62 18.506 -7.744 -1.713 1.00 1.62 H new ATOM 0 HG2 PRO A 62 18.933 -5.635 -3.352 1.00 1.62 H new ATOM 0 HG3 PRO A 62 17.578 -6.723 -3.582 1.00 1.62 H new ATOM 0 HD2 PRO A 62 17.603 -3.983 -2.301 1.00 1.42 H new ATOM 0 HD3 PRO A 62 16.430 -4.666 -3.411 1.00 1.42 H new ATOM 928 N HIS A 63 17.151 -4.668 0.984 1.00 1.30 N ATOM 929 CA HIS A 63 17.474 -4.051 2.262 1.00 1.38 C ATOM 930 C HIS A 63 16.284 -4.121 3.202 1.00 1.28 C ATOM 931 O HIS A 63 16.365 -3.722 4.364 1.00 1.42 O ATOM 932 CB HIS A 63 17.882 -2.595 2.069 1.00 1.49 C ATOM 933 CG HIS A 63 19.323 -2.405 1.699 1.00 1.71 C ATOM 934 ND1 HIS A 63 20.317 -2.207 2.631 1.00 2.10 N ATOM 935 CD2 HIS A 63 19.935 -2.374 0.491 1.00 1.99 C ATOM 936 CE1 HIS A 63 21.474 -2.058 2.013 1.00 2.43 C ATOM 937 NE2 HIS A 63 21.271 -2.155 0.714 1.00 2.36 N ATOM 0 H HIS A 63 16.598 -4.079 0.361 1.00 1.30 H new ATOM 0 HA HIS A 63 18.309 -4.600 2.698 1.00 1.38 H new ATOM 0 HB2 HIS A 63 17.258 -2.154 1.292 1.00 1.49 H new ATOM 0 HB3 HIS A 63 17.679 -2.047 2.989 1.00 1.49 H new ATOM 0 HD2 HIS A 63 19.459 -2.499 -0.470 1.00 1.99 H new ATOM 0 HE1 HIS A 63 22.427 -1.886 2.491 1.00 2.43 H new ATOM 0 HE2 HIS A 63 21.989 -2.080 -0.007 1.00 2.36 H new ATOM 946 N GLY A 64 15.179 -4.621 2.685 1.00 1.08 N ATOM 947 CA GLY A 64 13.964 -4.696 3.465 1.00 1.04 C ATOM 948 C GLY A 64 13.186 -3.406 3.376 1.00 0.92 C ATOM 949 O GLY A 64 12.520 -2.999 4.327 1.00 1.01 O ATOM 0 H GLY A 64 15.099 -4.979 1.733 1.00 1.08 H new ATOM 0 HA2 GLY A 64 13.349 -5.522 3.108 1.00 1.04 H new ATOM 0 HA3 GLY A 64 14.208 -4.907 4.506 1.00 1.04 H new ATOM 953 N MET A 65 13.278 -2.761 2.227 1.00 0.80 N ATOM 954 CA MET A 65 12.602 -1.496 2.004 1.00 0.75 C ATOM 955 C MET A 65 11.276 -1.738 1.316 1.00 0.57 C ATOM 956 O MET A 65 11.171 -2.603 0.446 1.00 0.53 O ATOM 957 CB MET A 65 13.461 -0.555 1.158 1.00 0.88 C ATOM 958 CG MET A 65 14.690 -0.036 1.880 1.00 1.22 C ATOM 959 SD MET A 65 14.279 1.038 3.271 1.00 1.93 S ATOM 960 CE MET A 65 15.916 1.485 3.841 1.00 2.74 C ATOM 0 H MET A 65 13.818 -3.095 1.429 1.00 0.80 H new ATOM 0 HA MET A 65 12.431 -1.025 2.972 1.00 0.75 H new ATOM 0 HB2 MET A 65 13.775 -1.078 0.255 1.00 0.88 H new ATOM 0 HB3 MET A 65 12.852 0.292 0.841 1.00 0.88 H new ATOM 0 HG2 MET A 65 15.279 -0.880 2.240 1.00 1.22 H new ATOM 0 HG3 MET A 65 15.316 0.512 1.176 1.00 1.22 H new ATOM 0 HE1 MET A 65 15.833 2.150 4.701 1.00 2.74 H new ATOM 0 HE2 MET A 65 16.459 0.585 4.129 1.00 2.74 H new ATOM 0 HE3 MET A 65 16.454 1.993 3.041 1.00 2.74 H new ATOM 970 N ALA A 66 10.275 -0.975 1.703 1.00 0.52 N ATOM 971 CA ALA A 66 8.954 -1.115 1.131 1.00 0.43 C ATOM 972 C ALA A 66 8.661 0.110 0.296 1.00 0.36 C ATOM 973 O ALA A 66 8.258 1.158 0.811 1.00 0.42 O ATOM 974 CB ALA A 66 7.901 -1.301 2.217 1.00 0.54 C ATOM 0 H ALA A 66 10.353 -0.249 2.415 1.00 0.52 H new ATOM 0 HA ALA A 66 8.922 -2.005 0.502 1.00 0.43 H new ATOM 0 HB1 ALA A 66 6.918 -1.403 1.757 1.00 0.54 H new ATOM 0 HB2 ALA A 66 8.127 -2.198 2.793 1.00 0.54 H new ATOM 0 HB3 ALA A 66 7.903 -0.435 2.878 1.00 0.54 H new ATOM 980 N THR A 67 8.885 -0.016 -0.989 1.00 0.30 N ATOM 981 CA THR A 67 8.813 1.116 -1.872 1.00 0.30 C ATOM 982 C THR A 67 7.545 1.066 -2.713 1.00 0.25 C ATOM 983 O THR A 67 7.379 0.185 -3.561 1.00 0.26 O ATOM 984 CB THR A 67 10.058 1.167 -2.769 1.00 0.36 C ATOM 985 OG1 THR A 67 11.221 0.849 -1.987 1.00 0.71 O ATOM 986 CG2 THR A 67 10.225 2.552 -3.360 1.00 0.66 C ATOM 0 H THR A 67 9.120 -0.897 -1.446 1.00 0.30 H new ATOM 0 HA THR A 67 8.781 2.024 -1.270 1.00 0.30 H new ATOM 0 HB THR A 67 9.939 0.445 -3.577 1.00 0.36 H new ATOM 0 HG1 THR A 67 11.763 0.185 -2.462 1.00 0.71 H new ATOM 0 HG21 THR A 67 11.112 2.573 -3.994 1.00 0.66 H new ATOM 0 HG22 THR A 67 9.347 2.801 -3.956 1.00 0.66 H new ATOM 0 HG23 THR A 67 10.336 3.280 -2.556 1.00 0.66 H new ATOM 994 N LEU A 68 6.653 2.013 -2.454 1.00 0.24 N ATOM 995 CA LEU A 68 5.361 2.075 -3.118 1.00 0.23 C ATOM 996 C LEU A 68 5.548 2.358 -4.600 1.00 0.22 C ATOM 997 O LEU A 68 6.401 3.162 -4.984 1.00 0.34 O ATOM 998 CB LEU A 68 4.499 3.171 -2.486 1.00 0.27 C ATOM 999 CG LEU A 68 3.028 3.168 -2.897 1.00 0.56 C ATOM 1000 CD1 LEU A 68 2.358 1.890 -2.428 1.00 1.18 C ATOM 1001 CD2 LEU A 68 2.312 4.384 -2.330 1.00 1.09 C ATOM 0 H LEU A 68 6.807 2.760 -1.777 1.00 0.24 H new ATOM 0 HA LEU A 68 4.860 1.114 -3.000 1.00 0.23 H new ATOM 0 HB2 LEU A 68 4.556 3.074 -1.402 1.00 0.27 H new ATOM 0 HB3 LEU A 68 4.928 4.140 -2.742 1.00 0.27 H new ATOM 0 HG LEU A 68 2.970 3.215 -3.984 1.00 0.56 H new ATOM 0 HD11 LEU A 68 1.310 1.898 -2.726 1.00 1.18 H new ATOM 0 HD12 LEU A 68 2.857 1.032 -2.878 1.00 1.18 H new ATOM 0 HD13 LEU A 68 2.426 1.821 -1.342 1.00 1.18 H new ATOM 0 HD21 LEU A 68 1.265 4.364 -2.634 1.00 1.09 H new ATOM 0 HD22 LEU A 68 2.375 4.369 -1.242 1.00 1.09 H new ATOM 0 HD23 LEU A 68 2.782 5.292 -2.708 1.00 1.09 H new ATOM 1013 N VAL A 69 4.758 1.699 -5.430 1.00 0.21 N ATOM 1014 CA VAL A 69 4.875 1.869 -6.861 1.00 0.23 C ATOM 1015 C VAL A 69 3.680 2.630 -7.426 1.00 0.23 C ATOM 1016 O VAL A 69 3.842 3.690 -8.027 1.00 0.30 O ATOM 1017 CB VAL A 69 5.035 0.515 -7.571 1.00 0.29 C ATOM 1018 CG1 VAL A 69 6.401 -0.083 -7.298 1.00 1.01 C ATOM 1019 CG2 VAL A 69 3.985 -0.457 -7.145 1.00 0.98 C ATOM 0 H VAL A 69 4.033 1.045 -5.136 1.00 0.21 H new ATOM 0 HA VAL A 69 5.773 2.459 -7.047 1.00 0.23 H new ATOM 0 HB VAL A 69 4.927 0.705 -8.639 1.00 0.29 H new ATOM 0 HG11 VAL A 69 6.488 -1.040 -7.812 1.00 1.01 H new ATOM 0 HG12 VAL A 69 7.174 0.595 -7.660 1.00 1.01 H new ATOM 0 HG13 VAL A 69 6.524 -0.234 -6.226 1.00 1.01 H new ATOM 0 HG21 VAL A 69 4.131 -1.402 -7.668 1.00 0.98 H new ATOM 0 HG22 VAL A 69 4.057 -0.622 -6.070 1.00 0.98 H new ATOM 0 HG23 VAL A 69 3.000 -0.057 -7.386 1.00 0.98 H new ATOM 1029 N THR A 70 2.485 2.090 -7.232 1.00 0.19 N ATOM 1030 CA THR A 70 1.266 2.741 -7.685 1.00 0.21 C ATOM 1031 C THR A 70 0.125 2.451 -6.732 1.00 0.22 C ATOM 1032 O THR A 70 -0.085 1.300 -6.362 1.00 0.32 O ATOM 1033 CB THR A 70 0.869 2.279 -9.100 1.00 0.28 C ATOM 1034 OG1 THR A 70 1.157 0.877 -9.262 1.00 0.42 O ATOM 1035 CG2 THR A 70 1.597 3.084 -10.163 1.00 0.37 C ATOM 0 H THR A 70 2.335 1.198 -6.761 1.00 0.19 H new ATOM 0 HA THR A 70 1.463 3.813 -7.710 1.00 0.21 H new ATOM 0 HB THR A 70 -0.202 2.443 -9.222 1.00 0.28 H new ATOM 0 HG1 THR A 70 0.900 0.592 -10.164 1.00 0.42 H new ATOM 0 HG21 THR A 70 1.297 2.736 -11.152 1.00 0.37 H new ATOM 0 HG22 THR A 70 1.344 4.139 -10.057 1.00 0.37 H new ATOM 0 HG23 THR A 70 2.673 2.955 -10.044 1.00 0.37 H new ATOM 1043 N VAL A 71 -0.595 3.492 -6.333 1.00 0.20 N ATOM 1044 CA VAL A 71 -1.741 3.345 -5.448 1.00 0.20 C ATOM 1045 C VAL A 71 -2.952 4.048 -6.052 1.00 0.20 C ATOM 1046 O VAL A 71 -2.849 5.176 -6.540 1.00 0.25 O ATOM 1047 CB VAL A 71 -1.454 3.906 -4.028 1.00 0.24 C ATOM 1048 CG1 VAL A 71 -1.137 5.385 -4.079 1.00 0.32 C ATOM 1049 CG2 VAL A 71 -2.628 3.663 -3.091 1.00 0.24 C ATOM 0 H VAL A 71 -0.402 4.454 -6.612 1.00 0.20 H new ATOM 0 HA VAL A 71 -1.946 2.280 -5.344 1.00 0.20 H new ATOM 0 HB VAL A 71 -0.584 3.375 -3.641 1.00 0.24 H new ATOM 0 HG11 VAL A 71 -0.941 5.750 -3.071 1.00 0.32 H new ATOM 0 HG12 VAL A 71 -0.257 5.547 -4.702 1.00 0.32 H new ATOM 0 HG13 VAL A 71 -1.985 5.924 -4.501 1.00 0.32 H new ATOM 0 HG21 VAL A 71 -2.397 4.067 -2.105 1.00 0.24 H new ATOM 0 HG22 VAL A 71 -3.517 4.156 -3.486 1.00 0.24 H new ATOM 0 HG23 VAL A 71 -2.813 2.592 -3.010 1.00 0.24 H new ATOM 1059 N ALA A 72 -4.085 3.370 -6.052 1.00 0.23 N ATOM 1060 CA ALA A 72 -5.310 3.933 -6.590 1.00 0.27 C ATOM 1061 C ALA A 72 -6.463 3.744 -5.610 1.00 0.26 C ATOM 1062 O ALA A 72 -6.626 2.664 -5.038 1.00 0.24 O ATOM 1063 CB ALA A 72 -5.638 3.288 -7.927 1.00 0.29 C ATOM 0 H ALA A 72 -4.182 2.424 -5.683 1.00 0.23 H new ATOM 0 HA ALA A 72 -5.164 5.002 -6.743 1.00 0.27 H new ATOM 0 HB1 ALA A 72 -6.559 3.717 -8.322 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -4.823 3.469 -8.628 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -5.768 2.214 -7.791 1.00 0.29 H new ATOM 1069 N PRO A 73 -7.254 4.805 -5.384 1.00 0.37 N ATOM 1070 CA PRO A 73 -8.442 4.745 -4.528 1.00 0.42 C ATOM 1071 C PRO A 73 -9.390 3.629 -4.952 1.00 0.40 C ATOM 1072 O PRO A 73 -9.830 3.576 -6.102 1.00 0.52 O ATOM 1073 CB PRO A 73 -9.099 6.112 -4.732 1.00 0.59 C ATOM 1074 CG PRO A 73 -7.983 7.008 -5.133 1.00 0.81 C ATOM 1075 CD PRO A 73 -7.041 6.157 -5.934 1.00 0.50 C ATOM 0 HA PRO A 73 -8.191 4.534 -3.489 1.00 0.42 H new ATOM 0 HB2 PRO A 73 -9.870 6.070 -5.501 1.00 0.59 H new ATOM 0 HB3 PRO A 73 -9.579 6.461 -3.818 1.00 0.59 H new ATOM 0 HG2 PRO A 73 -8.349 7.848 -5.724 1.00 0.81 H new ATOM 0 HG3 PRO A 73 -7.484 7.426 -4.259 1.00 0.81 H new ATOM 0 HD2 PRO A 73 -7.268 6.198 -6.999 1.00 0.50 H new ATOM 0 HD3 PRO A 73 -6.007 6.481 -5.816 1.00 0.50 H new ATOM 1083 N GLN A 74 -9.693 2.737 -4.026 1.00 0.39 N ATOM 1084 CA GLN A 74 -10.548 1.601 -4.319 1.00 0.42 C ATOM 1085 C GLN A 74 -11.745 1.587 -3.380 1.00 0.38 C ATOM 1086 O GLN A 74 -11.861 2.430 -2.491 1.00 0.49 O ATOM 1087 CB GLN A 74 -9.786 0.280 -4.218 1.00 0.59 C ATOM 1088 CG GLN A 74 -9.466 -0.135 -2.796 1.00 0.72 C ATOM 1089 CD GLN A 74 -9.238 -1.622 -2.671 1.00 0.55 C ATOM 1090 OE1 GLN A 74 -9.808 -2.416 -3.420 1.00 1.08 O ATOM 1091 NE2 GLN A 74 -8.413 -2.016 -1.725 1.00 0.47 N ATOM 0 H GLN A 74 -9.359 2.778 -3.063 1.00 0.39 H new ATOM 0 HA GLN A 74 -10.897 1.707 -5.346 1.00 0.42 H new ATOM 0 HB2 GLN A 74 -10.375 -0.505 -4.692 1.00 0.59 H new ATOM 0 HB3 GLN A 74 -8.856 0.364 -4.780 1.00 0.59 H new ATOM 0 HG2 GLN A 74 -8.577 0.396 -2.456 1.00 0.72 H new ATOM 0 HG3 GLN A 74 -10.285 0.161 -2.140 1.00 0.72 H new ATOM 0 HE21 GLN A 74 -7.960 -1.327 -1.124 1.00 0.47 H new ATOM 0 HE22 GLN A 74 -8.227 -3.010 -1.592 1.00 0.47 H new ATOM 1100 N VAL A 75 -12.630 0.627 -3.576 1.00 0.41 N ATOM 1101 CA VAL A 75 -13.868 0.567 -2.825 1.00 0.54 C ATOM 1102 C VAL A 75 -13.998 -0.810 -2.204 1.00 0.60 C ATOM 1103 O VAL A 75 -14.563 -1.723 -2.805 1.00 0.78 O ATOM 1104 CB VAL A 75 -15.106 0.867 -3.705 1.00 0.73 C ATOM 1105 CG1 VAL A 75 -16.371 0.907 -2.860 1.00 1.32 C ATOM 1106 CG2 VAL A 75 -14.931 2.181 -4.455 1.00 1.64 C ATOM 0 H VAL A 75 -12.512 -0.126 -4.254 1.00 0.41 H new ATOM 0 HA VAL A 75 -13.832 1.335 -2.052 1.00 0.54 H new ATOM 0 HB VAL A 75 -15.202 0.063 -4.435 1.00 0.73 H new ATOM 0 HG11 VAL A 75 -17.229 1.119 -3.499 1.00 1.32 H new ATOM 0 HG12 VAL A 75 -16.512 -0.057 -2.371 1.00 1.32 H new ATOM 0 HG13 VAL A 75 -16.279 1.687 -2.104 1.00 1.32 H new ATOM 0 HG21 VAL A 75 -15.813 2.371 -5.067 1.00 1.64 H new ATOM 0 HG22 VAL A 75 -14.803 2.994 -3.740 1.00 1.64 H new ATOM 0 HG23 VAL A 75 -14.051 2.120 -5.096 1.00 1.64 H new