USER MOD reduce.3.24.130724 H: found=0, std=0, add=627, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 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 19 GLN : amide:sc= -0.101 K(o=-0.12,f=-1.1) USER MOD Set 1.2: A 22 GLN : amide:sc= -0.0163 K(o=-0.12,f=-1.2) USER MOD Single : A 7 THR OG1 : rot -18:sc= 0.737 USER MOD Single : A 14 ASN : amide:sc= -0.298 K(o=-0.3,f=-1.9!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.967 K(o=-0.97,f=-0.1) USER MOD Single : A 21 GLN : amide:sc= -2.44! K(o=-2.4!,f=0.4) USER MOD Single : A 23 GLN : amide:sc= -0.804 K(o=-0.8,f=-0.011) USER MOD Single : A 24 THR OG1 : rot 170:sc= 0 USER MOD Single : A 27 THR OG1 : rot 84:sc= 0.329 USER MOD Single : A 33 THR OG1 : rot 70:sc= -0.544 USER MOD Single : A 35 THR OG1 : rot 76:sc= 0.00482 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= -0.245 USER MOD Single : A 49 THR OG1 : rot 171:sc= -1.23 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= -0.439 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.498 USER MOD Single : A 66 ASN : amide:sc= -0.177 K(o=-0.18,f=-3.1!) USER MOD Single : A 67 THR OG1 : rot 74:sc= 0.857 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= -0.117 X(o=-0.12,f=0) USER MOD Single : A 71 ASN : amide:sc= -2.05! C(o=-2.1!,f=-3.6!) USER MOD Single : A 72 THR OG1 : rot -72:sc= -0.195 USER MOD Single : A 84 HIS : no HD1:sc= -0.186 X(o=-0.19,f=-0.33) USER MOD Single : A 86 THR OG1 : rot -170:sc= 0.487 USER MOD Single : A 88 HIS : no HD1:sc= 0 X(o=0,f=-0.0066) USER MOD Single : A 91 THR OG1 : rot 91:sc= 1.08 USER MOD Single : A 92 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 93 HIS : no HD1:sc= -0.256 X(o=-0.26,f=0) USER MOD Single : A 95 HIS : no HD1:sc= -0.299 K(o=-0.3,f=-3.3!) USER MOD Single : A 96 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ALA A 5 9.936 -5.278 -8.199 1.00 0.62 N ATOM 42 CA ALA A 5 9.658 -3.865 -7.991 1.00 0.56 C ATOM 43 C ALA A 5 9.978 -3.449 -6.565 1.00 0.49 C ATOM 44 O ALA A 5 9.780 -2.302 -6.185 1.00 0.45 O ATOM 45 CB ALA A 5 8.213 -3.549 -8.330 1.00 0.59 C ATOM 0 HA ALA A 5 10.302 -3.293 -8.660 1.00 0.56 H new ATOM 0 HB1 ALA A 5 8.025 -2.488 -8.168 1.00 0.59 H new ATOM 0 HB2 ALA A 5 8.022 -3.796 -9.374 1.00 0.59 H new ATOM 0 HB3 ALA A 5 7.553 -4.136 -7.692 1.00 0.59 H new ATOM 51 N ALA A 6 10.517 -4.373 -5.781 1.00 0.50 N ATOM 52 CA ALA A 6 10.923 -4.064 -4.417 1.00 0.46 C ATOM 53 C ALA A 6 12.262 -3.359 -4.431 1.00 0.48 C ATOM 54 O ALA A 6 12.671 -2.737 -3.452 1.00 0.56 O ATOM 55 CB ALA A 6 10.988 -5.329 -3.583 1.00 0.51 C ATOM 0 H ALA A 6 10.683 -5.339 -6.065 1.00 0.50 H new ATOM 0 HA ALA A 6 10.183 -3.402 -3.966 1.00 0.46 H new ATOM 0 HB1 ALA A 6 11.293 -5.080 -2.567 1.00 0.51 H new ATOM 0 HB2 ALA A 6 10.006 -5.802 -3.562 1.00 0.51 H new ATOM 0 HB3 ALA A 6 11.712 -6.016 -4.021 1.00 0.51 H new ATOM 61 N THR A 7 12.924 -3.438 -5.570 1.00 0.52 N ATOM 62 CA THR A 7 14.156 -2.718 -5.775 1.00 0.52 C ATOM 63 C THR A 7 13.874 -1.489 -6.624 1.00 0.50 C ATOM 64 O THR A 7 14.771 -0.705 -6.931 1.00 0.51 O ATOM 65 CB THR A 7 15.248 -3.602 -6.419 1.00 0.61 C ATOM 66 OG1 THR A 7 16.436 -2.839 -6.689 1.00 0.64 O ATOM 67 CG2 THR A 7 14.749 -4.246 -7.702 1.00 0.69 C ATOM 0 H THR A 7 12.623 -3.998 -6.368 1.00 0.52 H new ATOM 0 HA THR A 7 14.545 -2.411 -4.804 1.00 0.52 H new ATOM 0 HB THR A 7 15.490 -4.390 -5.705 1.00 0.61 H new ATOM 0 HG1 THR A 7 16.218 -1.884 -6.689 1.00 0.64 H new ATOM 0 HG21 THR A 7 15.539 -4.861 -8.131 1.00 0.69 H new ATOM 0 HG22 THR A 7 13.882 -4.869 -7.483 1.00 0.69 H new ATOM 0 HG23 THR A 7 14.467 -3.470 -8.413 1.00 0.69 H new ATOM 75 N ASP A 8 12.604 -1.306 -6.987 1.00 0.49 N ATOM 76 CA ASP A 8 12.165 -0.090 -7.643 1.00 0.48 C ATOM 77 C ASP A 8 11.496 0.785 -6.623 1.00 0.40 C ATOM 78 O ASP A 8 11.626 2.000 -6.634 1.00 0.40 O ATOM 79 CB ASP A 8 11.149 -0.370 -8.737 1.00 0.54 C ATOM 80 CG ASP A 8 11.715 -0.205 -10.130 1.00 0.64 C ATOM 81 OD1 ASP A 8 12.121 -1.215 -10.739 1.00 0.75 O ATOM 82 OD2 ASP A 8 11.754 0.943 -10.625 1.00 0.73 O ATOM 0 H ASP A 8 11.864 -1.992 -6.834 1.00 0.49 H new ATOM 0 HA ASP A 8 13.040 0.385 -8.087 1.00 0.48 H new ATOM 0 HB2 ASP A 8 10.772 -1.386 -8.623 1.00 0.54 H new ATOM 0 HB3 ASP A 8 10.299 0.301 -8.615 1.00 0.54 H new ATOM 87 N LEU A 9 10.779 0.145 -5.727 1.00 0.36 N ATOM 88 CA LEU A 9 10.083 0.852 -4.690 1.00 0.30 C ATOM 89 C LEU A 9 11.084 1.510 -3.782 1.00 0.28 C ATOM 90 O LEU A 9 11.083 2.724 -3.591 1.00 0.26 O ATOM 91 CB LEU A 9 9.246 -0.086 -3.851 1.00 0.29 C ATOM 92 CG LEU A 9 8.716 0.571 -2.591 1.00 0.25 C ATOM 93 CD1 LEU A 9 7.690 1.634 -2.949 1.00 0.24 C ATOM 94 CD2 LEU A 9 8.176 -0.473 -1.639 1.00 0.26 C ATOM 0 H LEU A 9 10.666 -0.868 -5.701 1.00 0.36 H new ATOM 0 HA LEU A 9 9.433 1.587 -5.165 1.00 0.30 H new ATOM 0 HB2 LEU A 9 8.408 -0.450 -4.446 1.00 0.29 H new ATOM 0 HB3 LEU A 9 9.845 -0.955 -3.578 1.00 0.29 H new ATOM 0 HG LEU A 9 9.529 1.076 -2.070 1.00 0.25 H new ATOM 0 HD11 LEU A 9 7.315 2.100 -2.037 1.00 0.24 H new ATOM 0 HD12 LEU A 9 8.156 2.392 -3.579 1.00 0.24 H new ATOM 0 HD13 LEU A 9 6.862 1.174 -3.488 1.00 0.24 H new ATOM 0 HD21 LEU A 9 7.799 0.015 -0.740 1.00 0.26 H new ATOM 0 HD22 LEU A 9 7.366 -1.021 -2.121 1.00 0.26 H new ATOM 0 HD23 LEU A 9 8.973 -1.166 -1.369 1.00 0.26 H new ATOM 106 N ALA A 10 11.945 0.669 -3.237 1.00 0.31 N ATOM 107 CA ALA A 10 13.052 1.125 -2.410 1.00 0.32 C ATOM 108 C ALA A 10 13.943 2.092 -3.180 1.00 0.35 C ATOM 109 O ALA A 10 14.790 2.738 -2.598 1.00 0.39 O ATOM 110 CB ALA A 10 13.864 -0.059 -1.906 1.00 0.42 C ATOM 0 H ALA A 10 11.899 -0.343 -3.353 1.00 0.31 H new ATOM 0 HA ALA A 10 12.638 1.654 -1.551 1.00 0.32 H new ATOM 0 HB1 ALA A 10 14.688 0.301 -1.289 1.00 0.42 H new ATOM 0 HB2 ALA A 10 13.225 -0.712 -1.312 1.00 0.42 H new ATOM 0 HB3 ALA A 10 14.262 -0.615 -2.755 1.00 0.42 H new ATOM 116 N ALA A 11 13.707 2.228 -4.479 1.00 0.36 N ATOM 117 CA ALA A 11 14.463 3.153 -5.295 1.00 0.41 C ATOM 118 C ALA A 11 13.926 4.557 -5.095 1.00 0.39 C ATOM 119 O ALA A 11 14.685 5.524 -5.077 1.00 0.44 O ATOM 120 CB ALA A 11 14.386 2.761 -6.751 1.00 0.51 C ATOM 0 H ALA A 11 12.994 1.704 -4.986 1.00 0.36 H new ATOM 0 HA ALA A 11 15.510 3.123 -4.992 1.00 0.41 H new ATOM 0 HB1 ALA A 11 14.961 3.468 -7.349 1.00 0.51 H new ATOM 0 HB2 ALA A 11 14.796 1.759 -6.880 1.00 0.51 H new ATOM 0 HB3 ALA A 11 13.346 2.772 -7.076 1.00 0.51 H new ATOM 126 N ARG A 12 12.603 4.673 -4.945 1.00 0.36 N ATOM 127 CA ARG A 12 11.982 5.942 -4.602 1.00 0.41 C ATOM 128 C ARG A 12 12.377 6.347 -3.195 1.00 0.34 C ATOM 129 O ARG A 12 12.522 7.526 -2.881 1.00 0.38 O ATOM 130 CB ARG A 12 10.461 5.803 -4.651 1.00 0.54 C ATOM 131 CG ARG A 12 9.852 5.792 -6.030 1.00 0.68 C ATOM 132 CD ARG A 12 10.142 4.492 -6.732 1.00 0.64 C ATOM 133 NE ARG A 12 9.350 4.327 -7.950 1.00 1.29 N ATOM 134 CZ ARG A 12 9.750 3.644 -9.026 1.00 1.49 C ATOM 135 NH1 ARG A 12 10.939 3.051 -9.043 1.00 1.30 N ATOM 136 NH2 ARG A 12 8.958 3.554 -10.085 1.00 2.35 N ATOM 0 H ARG A 12 11.947 3.900 -5.057 1.00 0.36 H new ATOM 0 HA ARG A 12 12.315 6.696 -5.316 1.00 0.41 H new ATOM 0 HB2 ARG A 12 10.182 4.880 -4.143 1.00 0.54 H new ATOM 0 HB3 ARG A 12 10.021 6.624 -4.085 1.00 0.54 H new ATOM 0 HG2 ARG A 12 8.774 5.939 -5.958 1.00 0.68 H new ATOM 0 HG3 ARG A 12 10.249 6.622 -6.614 1.00 0.68 H new ATOM 0 HD2 ARG A 12 11.202 4.446 -6.982 1.00 0.64 H new ATOM 0 HD3 ARG A 12 9.938 3.663 -6.054 1.00 0.64 H new ATOM 0 HE ARG A 12 8.429 4.764 -7.980 1.00 1.29 H new ATOM 0 HH11 ARG A 12 11.553 3.116 -8.231 1.00 1.30 H new ATOM 0 HH12 ARG A 12 11.238 2.531 -9.868 1.00 1.30 H new ATOM 0 HH21 ARG A 12 8.044 4.006 -10.078 1.00 2.35 H new ATOM 0 HH22 ARG A 12 9.263 3.033 -10.907 1.00 2.35 H new ATOM 150 N LEU A 13 12.558 5.338 -2.365 1.00 0.29 N ATOM 151 CA LEU A 13 12.744 5.523 -0.934 1.00 0.28 C ATOM 152 C LEU A 13 14.185 5.824 -0.621 1.00 0.31 C ATOM 153 O LEU A 13 14.498 6.732 0.137 1.00 0.33 O ATOM 154 CB LEU A 13 12.304 4.262 -0.195 1.00 0.27 C ATOM 155 CG LEU A 13 10.795 4.125 0.070 1.00 0.27 C ATOM 156 CD1 LEU A 13 9.977 4.419 -1.162 1.00 0.74 C ATOM 157 CD2 LEU A 13 10.470 2.748 0.605 1.00 0.70 C ATOM 0 H LEU A 13 12.581 4.363 -2.663 1.00 0.29 H new ATOM 0 HA LEU A 13 12.137 6.367 -0.607 1.00 0.28 H new ATOM 0 HB2 LEU A 13 12.631 3.396 -0.770 1.00 0.27 H new ATOM 0 HB3 LEU A 13 12.825 4.225 0.762 1.00 0.27 H new ATOM 0 HG LEU A 13 10.530 4.867 0.823 1.00 0.27 H new ATOM 0 HD11 LEU A 13 8.918 4.310 -0.930 1.00 0.74 H new ATOM 0 HD12 LEU A 13 10.173 5.438 -1.494 1.00 0.74 H new ATOM 0 HD13 LEU A 13 10.248 3.721 -1.954 1.00 0.74 H new ATOM 0 HD21 LEU A 13 9.398 2.672 0.786 1.00 0.70 H new ATOM 0 HD22 LEU A 13 10.770 1.995 -0.123 1.00 0.70 H new ATOM 0 HD23 LEU A 13 11.008 2.584 1.539 1.00 0.70 H new ATOM 169 N ASN A 14 15.046 5.033 -1.204 1.00 0.35 N ATOM 170 CA ASN A 14 16.484 5.203 -1.079 1.00 0.41 C ATOM 171 C ASN A 14 16.906 6.635 -1.366 1.00 0.43 C ATOM 172 O ASN A 14 16.611 7.185 -2.429 1.00 0.84 O ATOM 173 CB ASN A 14 17.172 4.242 -2.033 1.00 0.52 C ATOM 174 CG ASN A 14 17.516 2.921 -1.377 1.00 0.81 C ATOM 175 OD1 ASN A 14 17.736 2.855 -0.166 1.00 1.39 O ATOM 176 ND2 ASN A 14 17.562 1.864 -2.170 1.00 0.65 N ATOM 0 H ASN A 14 14.774 4.242 -1.787 1.00 0.35 H new ATOM 0 HA ASN A 14 16.778 4.984 -0.053 1.00 0.41 H new ATOM 0 HB2 ASN A 14 16.524 4.060 -2.891 1.00 0.52 H new ATOM 0 HB3 ASN A 14 18.083 4.703 -2.414 1.00 0.52 H new ATOM 0 HD21 ASN A 14 17.787 0.947 -1.785 1.00 0.65 H new ATOM 0 HD22 ASN A 14 17.373 1.966 -3.167 1.00 0.65 H new ATOM 183 N GLY A 15 17.601 7.231 -0.409 1.00 0.48 N ATOM 184 CA GLY A 15 17.974 8.625 -0.513 1.00 0.49 C ATOM 185 C GLY A 15 17.076 9.511 0.316 1.00 0.46 C ATOM 186 O GLY A 15 17.410 10.661 0.604 1.00 0.56 O ATOM 0 H GLY A 15 17.915 6.769 0.444 1.00 0.48 H new ATOM 0 HA2 GLY A 15 19.007 8.750 -0.188 1.00 0.49 H new ATOM 0 HA3 GLY A 15 17.928 8.936 -1.557 1.00 0.49 H new ATOM 190 N LEU A 16 15.932 8.975 0.695 1.00 0.38 N ATOM 191 CA LEU A 16 14.945 9.729 1.437 1.00 0.35 C ATOM 192 C LEU A 16 14.934 9.331 2.899 1.00 0.35 C ATOM 193 O LEU A 16 15.473 8.294 3.285 1.00 0.37 O ATOM 194 CB LEU A 16 13.553 9.519 0.837 1.00 0.32 C ATOM 195 CG LEU A 16 13.181 10.453 -0.308 1.00 0.35 C ATOM 196 CD1 LEU A 16 13.339 11.882 0.144 1.00 0.94 C ATOM 197 CD2 LEU A 16 14.028 10.180 -1.541 1.00 0.82 C ATOM 0 H LEU A 16 15.663 8.011 0.498 1.00 0.38 H new ATOM 0 HA LEU A 16 15.214 10.783 1.368 1.00 0.35 H new ATOM 0 HB2 LEU A 16 13.482 8.491 0.481 1.00 0.32 H new ATOM 0 HB3 LEU A 16 12.814 9.634 1.630 1.00 0.32 H new ATOM 0 HG LEU A 16 12.142 10.274 -0.584 1.00 0.35 H new ATOM 0 HD11 LEU A 16 13.074 12.553 -0.673 1.00 0.94 H new ATOM 0 HD12 LEU A 16 12.684 12.069 0.995 1.00 0.94 H new ATOM 0 HD13 LEU A 16 14.374 12.059 0.437 1.00 0.94 H new ATOM 0 HD21 LEU A 16 13.738 10.863 -2.340 1.00 0.82 H new ATOM 0 HD22 LEU A 16 15.080 10.330 -1.300 1.00 0.82 H new ATOM 0 HD23 LEU A 16 13.873 9.152 -1.868 1.00 0.82 H new ATOM 209 N SER A 17 14.310 10.170 3.702 1.00 0.35 N ATOM 210 CA SER A 17 14.138 9.906 5.112 1.00 0.37 C ATOM 211 C SER A 17 12.935 8.996 5.326 1.00 0.33 C ATOM 212 O SER A 17 12.059 8.929 4.467 1.00 0.31 O ATOM 213 CB SER A 17 13.960 11.227 5.851 1.00 0.39 C ATOM 214 OG SER A 17 15.138 12.018 5.767 1.00 1.08 O ATOM 0 H SER A 17 13.908 11.055 3.392 1.00 0.35 H new ATOM 0 HA SER A 17 15.020 9.400 5.505 1.00 0.37 H new ATOM 0 HB2 SER A 17 13.118 11.775 5.427 1.00 0.39 H new ATOM 0 HB3 SER A 17 13.721 11.034 6.897 1.00 0.39 H new ATOM 0 HG SER A 17 15.001 12.862 6.247 1.00 1.08 H new ATOM 220 N PRO A 18 12.888 8.279 6.455 1.00 0.36 N ATOM 221 CA PRO A 18 11.849 7.273 6.733 1.00 0.35 C ATOM 222 C PRO A 18 10.429 7.750 6.419 1.00 0.31 C ATOM 223 O PRO A 18 9.666 7.043 5.761 1.00 0.29 O ATOM 224 CB PRO A 18 12.029 7.016 8.226 1.00 0.39 C ATOM 225 CG PRO A 18 13.485 7.227 8.444 1.00 0.42 C ATOM 226 CD PRO A 18 13.854 8.385 7.569 1.00 0.45 C ATOM 0 HA PRO A 18 11.961 6.388 6.107 1.00 0.35 H new ATOM 0 HB2 PRO A 18 11.430 7.701 8.826 1.00 0.39 H new ATOM 0 HB3 PRO A 18 11.725 6.005 8.498 1.00 0.39 H new ATOM 0 HG2 PRO A 18 13.698 7.442 9.491 1.00 0.42 H new ATOM 0 HG3 PRO A 18 14.055 6.337 8.179 1.00 0.42 H new ATOM 0 HD2 PRO A 18 13.761 9.335 8.095 1.00 0.45 H new ATOM 0 HD3 PRO A 18 14.884 8.315 7.219 1.00 0.45 H new ATOM 234 N GLN A 19 10.093 8.954 6.862 1.00 0.32 N ATOM 235 CA GLN A 19 8.767 9.525 6.627 1.00 0.32 C ATOM 236 C GLN A 19 8.554 9.836 5.148 1.00 0.29 C ATOM 237 O GLN A 19 7.452 9.694 4.636 1.00 0.28 O ATOM 238 CB GLN A 19 8.581 10.794 7.443 1.00 0.36 C ATOM 239 CG GLN A 19 7.150 11.276 7.434 1.00 0.71 C ATOM 240 CD GLN A 19 6.242 10.400 8.272 1.00 1.28 C ATOM 241 OE1 GLN A 19 6.667 9.823 9.276 1.00 2.00 O ATOM 242 NE2 GLN A 19 4.992 10.281 7.863 1.00 2.04 N ATOM 0 H GLN A 19 10.722 9.560 7.389 1.00 0.32 H new ATOM 0 HA GLN A 19 8.030 8.784 6.937 1.00 0.32 H new ATOM 0 HB2 GLN A 19 8.894 10.612 8.471 1.00 0.36 H new ATOM 0 HB3 GLN A 19 9.228 11.576 7.047 1.00 0.36 H new ATOM 0 HG2 GLN A 19 7.111 12.299 7.809 1.00 0.71 H new ATOM 0 HG3 GLN A 19 6.783 11.299 6.408 1.00 0.71 H new ATOM 0 HE21 GLN A 19 4.680 10.775 7.027 1.00 2.04 H new ATOM 0 HE22 GLN A 19 4.339 9.695 8.383 1.00 2.04 H new ATOM 251 N GLN A 20 9.613 10.228 4.460 1.00 0.28 N ATOM 252 CA GLN A 20 9.532 10.500 3.026 1.00 0.27 C ATOM 253 C GLN A 20 9.339 9.186 2.281 1.00 0.24 C ATOM 254 O GLN A 20 8.521 9.072 1.369 1.00 0.23 O ATOM 255 CB GLN A 20 10.813 11.169 2.529 1.00 0.30 C ATOM 256 CG GLN A 20 11.018 12.589 3.026 1.00 0.37 C ATOM 257 CD GLN A 20 9.940 13.554 2.564 1.00 0.95 C ATOM 258 OE1 GLN A 20 9.617 14.512 3.264 1.00 1.78 O ATOM 259 NE2 GLN A 20 9.394 13.328 1.378 1.00 1.68 N ATOM 0 H GLN A 20 10.539 10.366 4.865 1.00 0.28 H new ATOM 0 HA GLN A 20 8.692 11.170 2.844 1.00 0.27 H new ATOM 0 HB2 GLN A 20 11.666 10.564 2.836 1.00 0.30 H new ATOM 0 HB3 GLN A 20 10.804 11.177 1.439 1.00 0.30 H new ATOM 0 HG2 GLN A 20 11.047 12.584 4.116 1.00 0.37 H new ATOM 0 HG3 GLN A 20 11.988 12.949 2.683 1.00 0.37 H new ATOM 0 HE21 GLN A 20 9.688 12.522 0.826 1.00 1.68 H new ATOM 0 HE22 GLN A 20 8.679 13.960 1.017 1.00 1.68 H new ATOM 268 N GLN A 21 10.118 8.197 2.699 1.00 0.24 N ATOM 269 CA GLN A 21 10.011 6.837 2.195 1.00 0.22 C ATOM 270 C GLN A 21 8.618 6.292 2.459 1.00 0.21 C ATOM 271 O GLN A 21 8.084 5.487 1.698 1.00 0.25 O ATOM 272 CB GLN A 21 11.063 5.968 2.885 1.00 0.25 C ATOM 273 CG GLN A 21 12.484 6.367 2.531 1.00 0.28 C ATOM 274 CD GLN A 21 13.542 5.550 3.251 1.00 0.35 C ATOM 275 OE1 GLN A 21 14.642 5.346 2.736 1.00 1.22 O ATOM 276 NE2 GLN A 21 13.221 5.063 4.438 1.00 1.06 N ATOM 0 H GLN A 21 10.847 8.318 3.402 1.00 0.24 H new ATOM 0 HA GLN A 21 10.183 6.828 1.119 1.00 0.22 H new ATOM 0 HB2 GLN A 21 10.931 6.035 3.965 1.00 0.25 H new ATOM 0 HB3 GLN A 21 10.904 4.926 2.608 1.00 0.25 H new ATOM 0 HG2 GLN A 21 12.625 6.261 1.455 1.00 0.28 H new ATOM 0 HG3 GLN A 21 12.627 7.421 2.769 1.00 0.28 H new ATOM 0 HE21 GLN A 21 12.300 5.252 4.835 1.00 1.06 H new ATOM 0 HE22 GLN A 21 13.894 4.499 4.957 1.00 1.06 H new ATOM 285 N GLN A 22 8.044 6.756 3.550 1.00 0.21 N ATOM 286 CA GLN A 22 6.701 6.409 3.928 1.00 0.21 C ATOM 287 C GLN A 22 5.737 7.015 2.933 1.00 0.18 C ATOM 288 O GLN A 22 4.924 6.324 2.344 1.00 0.17 O ATOM 289 CB GLN A 22 6.435 6.977 5.303 1.00 0.27 C ATOM 290 CG GLN A 22 5.566 6.128 6.177 1.00 0.46 C ATOM 291 CD GLN A 22 5.322 6.740 7.540 1.00 0.92 C ATOM 292 OE1 GLN A 22 4.352 7.470 7.737 1.00 1.56 O ATOM 293 NE2 GLN A 22 6.193 6.450 8.490 1.00 1.60 N ATOM 0 H GLN A 22 8.506 7.390 4.202 1.00 0.21 H new ATOM 0 HA GLN A 22 6.573 5.327 3.940 1.00 0.21 H new ATOM 0 HB2 GLN A 22 7.389 7.134 5.806 1.00 0.27 H new ATOM 0 HB3 GLN A 22 5.968 7.956 5.192 1.00 0.27 H new ATOM 0 HG2 GLN A 22 4.609 5.966 5.681 1.00 0.46 H new ATOM 0 HG3 GLN A 22 6.030 5.150 6.302 1.00 0.46 H new ATOM 0 HE21 GLN A 22 6.985 5.840 8.287 1.00 1.60 H new ATOM 0 HE22 GLN A 22 6.073 6.836 9.427 1.00 1.60 H new ATOM 302 N GLN A 23 5.881 8.319 2.759 1.00 0.19 N ATOM 303 CA GLN A 23 5.057 9.118 1.843 1.00 0.18 C ATOM 304 C GLN A 23 4.895 8.501 0.463 1.00 0.15 C ATOM 305 O GLN A 23 3.817 8.558 -0.110 1.00 0.15 O ATOM 306 CB GLN A 23 5.665 10.483 1.680 1.00 0.20 C ATOM 307 CG GLN A 23 5.612 11.302 2.952 1.00 0.24 C ATOM 308 CD GLN A 23 6.276 12.656 2.822 1.00 0.30 C ATOM 309 OE1 GLN A 23 6.832 13.182 3.785 1.00 1.05 O ATOM 310 NE2 GLN A 23 6.201 13.242 1.636 1.00 1.24 N ATOM 0 H GLN A 23 6.583 8.868 3.255 1.00 0.19 H new ATOM 0 HA GLN A 23 4.066 9.166 2.295 1.00 0.18 H new ATOM 0 HB2 GLN A 23 6.703 10.379 1.363 1.00 0.20 H new ATOM 0 HB3 GLN A 23 5.142 11.017 0.887 1.00 0.20 H new ATOM 0 HG2 GLN A 23 4.571 11.442 3.242 1.00 0.24 H new ATOM 0 HG3 GLN A 23 6.094 10.744 3.755 1.00 0.24 H new ATOM 0 HE21 GLN A 23 5.731 12.771 0.863 1.00 1.24 H new ATOM 0 HE22 GLN A 23 6.614 14.164 1.496 1.00 1.24 H new ATOM 319 N THR A 24 5.968 7.958 -0.085 1.00 0.15 N ATOM 320 CA THR A 24 5.907 7.303 -1.380 1.00 0.14 C ATOM 321 C THR A 24 4.885 6.171 -1.371 1.00 0.12 C ATOM 322 O THR A 24 4.070 6.056 -2.285 1.00 0.12 O ATOM 323 CB THR A 24 7.294 6.777 -1.757 1.00 0.16 C ATOM 324 OG1 THR A 24 8.119 7.863 -2.196 1.00 0.19 O ATOM 325 CG2 THR A 24 7.207 5.706 -2.835 1.00 0.17 C ATOM 0 H THR A 24 6.892 7.958 0.347 1.00 0.15 H new ATOM 0 HA THR A 24 5.588 8.031 -2.126 1.00 0.14 H new ATOM 0 HB THR A 24 7.740 6.319 -0.874 1.00 0.16 H new ATOM 0 HG1 THR A 24 9.046 7.556 -2.282 1.00 0.19 H new ATOM 0 HG21 THR A 24 8.209 5.354 -3.080 1.00 0.17 H new ATOM 0 HG22 THR A 24 6.608 4.871 -2.471 1.00 0.17 H new ATOM 0 HG23 THR A 24 6.742 6.125 -3.727 1.00 0.17 H new ATOM 333 N LEU A 25 4.895 5.371 -0.318 1.00 0.12 N ATOM 334 CA LEU A 25 3.887 4.333 -0.156 1.00 0.11 C ATOM 335 C LEU A 25 2.582 4.994 0.219 1.00 0.11 C ATOM 336 O LEU A 25 1.529 4.669 -0.294 1.00 0.10 O ATOM 337 CB LEU A 25 4.282 3.382 0.951 1.00 0.12 C ATOM 338 CG LEU A 25 5.596 2.650 0.761 1.00 0.14 C ATOM 339 CD1 LEU A 25 6.158 2.281 2.117 1.00 0.32 C ATOM 340 CD2 LEU A 25 5.387 1.410 -0.090 1.00 0.39 C ATOM 0 H LEU A 25 5.584 5.418 0.433 1.00 0.12 H new ATOM 0 HA LEU A 25 3.791 3.774 -1.087 1.00 0.11 H new ATOM 0 HB2 LEU A 25 4.333 3.943 1.884 1.00 0.12 H new ATOM 0 HB3 LEU A 25 3.490 2.642 1.067 1.00 0.12 H new ATOM 0 HG LEU A 25 6.305 3.297 0.245 1.00 0.14 H new ATOM 0 HD11 LEU A 25 7.103 1.754 1.988 1.00 0.32 H new ATOM 0 HD12 LEU A 25 6.324 3.186 2.701 1.00 0.32 H new ATOM 0 HD13 LEU A 25 5.452 1.636 2.640 1.00 0.32 H new ATOM 0 HD21 LEU A 25 6.338 0.893 -0.219 1.00 0.39 H new ATOM 0 HD22 LEU A 25 4.677 0.746 0.403 1.00 0.39 H new ATOM 0 HD23 LEU A 25 4.996 1.700 -1.065 1.00 0.39 H new ATOM 352 N ALA A 26 2.689 5.972 1.095 1.00 0.12 N ATOM 353 CA ALA A 26 1.552 6.741 1.574 1.00 0.13 C ATOM 354 C ALA A 26 0.937 7.592 0.461 1.00 0.13 C ATOM 355 O ALA A 26 0.020 8.381 0.683 1.00 0.16 O ATOM 356 CB ALA A 26 2.010 7.598 2.747 1.00 0.16 C ATOM 0 H ALA A 26 3.579 6.261 1.501 1.00 0.12 H new ATOM 0 HA ALA A 26 0.767 6.061 1.905 1.00 0.13 H new ATOM 0 HB1 ALA A 26 1.169 8.183 3.120 1.00 0.16 H new ATOM 0 HB2 ALA A 26 2.386 6.955 3.542 1.00 0.16 H new ATOM 0 HB3 ALA A 26 2.803 8.270 2.419 1.00 0.16 H new ATOM 362 N THR A 27 1.452 7.397 -0.737 1.00 0.12 N ATOM 363 CA THR A 27 0.963 8.036 -1.928 1.00 0.12 C ATOM 364 C THR A 27 0.564 6.960 -2.929 1.00 0.11 C ATOM 365 O THR A 27 -0.518 6.986 -3.497 1.00 0.11 O ATOM 366 CB THR A 27 2.056 8.941 -2.532 1.00 0.15 C ATOM 367 OG1 THR A 27 2.127 10.176 -1.813 1.00 0.20 O ATOM 368 CG2 THR A 27 1.825 9.197 -4.011 1.00 0.15 C ATOM 0 H THR A 27 2.241 6.773 -0.906 1.00 0.12 H new ATOM 0 HA THR A 27 0.099 8.655 -1.686 1.00 0.12 H new ATOM 0 HB THR A 27 3.008 8.419 -2.438 1.00 0.15 H new ATOM 0 HG1 THR A 27 2.696 10.062 -1.023 1.00 0.20 H new ATOM 0 HG21 THR A 27 2.617 9.839 -4.397 1.00 0.15 H new ATOM 0 HG22 THR A 27 1.831 8.249 -4.550 1.00 0.15 H new ATOM 0 HG23 THR A 27 0.861 9.687 -4.149 1.00 0.15 H new ATOM 376 N LEU A 28 1.457 5.998 -3.093 1.00 0.09 N ATOM 377 CA LEU A 28 1.275 4.884 -3.989 1.00 0.09 C ATOM 378 C LEU A 28 0.191 3.946 -3.506 1.00 0.08 C ATOM 379 O LEU A 28 -0.631 3.479 -4.278 1.00 0.08 O ATOM 380 CB LEU A 28 2.572 4.115 -4.093 1.00 0.10 C ATOM 381 CG LEU A 28 2.385 2.656 -4.459 1.00 0.11 C ATOM 382 CD1 LEU A 28 2.452 2.456 -5.957 1.00 0.42 C ATOM 383 CD2 LEU A 28 3.370 1.784 -3.710 1.00 0.49 C ATOM 0 H LEU A 28 2.346 5.976 -2.593 1.00 0.09 H new ATOM 0 HA LEU A 28 0.977 5.280 -4.960 1.00 0.09 H new ATOM 0 HB2 LEU A 28 3.207 4.590 -4.841 1.00 0.10 H new ATOM 0 HB3 LEU A 28 3.099 4.177 -3.141 1.00 0.10 H new ATOM 0 HG LEU A 28 1.387 2.346 -4.149 1.00 0.11 H new ATOM 0 HD11 LEU A 28 2.315 1.400 -6.190 1.00 0.42 H new ATOM 0 HD12 LEU A 28 1.666 3.039 -6.437 1.00 0.42 H new ATOM 0 HD13 LEU A 28 3.424 2.785 -6.325 1.00 0.42 H new ATOM 0 HD21 LEU A 28 3.218 0.741 -3.988 1.00 0.49 H new ATOM 0 HD22 LEU A 28 4.387 2.082 -3.965 1.00 0.49 H new ATOM 0 HD23 LEU A 28 3.216 1.900 -2.637 1.00 0.49 H new ATOM 395 N VAL A 29 0.224 3.662 -2.228 1.00 0.08 N ATOM 396 CA VAL A 29 -0.735 2.766 -1.610 1.00 0.09 C ATOM 397 C VAL A 29 -2.119 3.378 -1.670 1.00 0.08 C ATOM 398 O VAL A 29 -3.135 2.694 -1.814 1.00 0.09 O ATOM 399 CB VAL A 29 -0.353 2.482 -0.149 1.00 0.10 C ATOM 400 CG1 VAL A 29 -1.493 1.806 0.595 1.00 0.11 C ATOM 401 CG2 VAL A 29 0.906 1.634 -0.106 1.00 0.10 C ATOM 0 H VAL A 29 0.915 4.043 -1.582 1.00 0.08 H new ATOM 0 HA VAL A 29 -0.730 1.823 -2.157 1.00 0.09 H new ATOM 0 HB VAL A 29 -0.157 3.430 0.352 1.00 0.10 H new ATOM 0 HG11 VAL A 29 -1.193 1.617 1.626 1.00 0.11 H new ATOM 0 HG12 VAL A 29 -2.369 2.454 0.584 1.00 0.11 H new ATOM 0 HG13 VAL A 29 -1.735 0.861 0.109 1.00 0.11 H new ATOM 0 HG21 VAL A 29 1.175 1.434 0.931 1.00 0.10 H new ATOM 0 HG22 VAL A 29 0.727 0.691 -0.623 1.00 0.10 H new ATOM 0 HG23 VAL A 29 1.721 2.167 -0.596 1.00 0.10 H new ATOM 411 N ALA A 30 -2.138 4.684 -1.581 1.00 0.08 N ATOM 412 CA ALA A 30 -3.358 5.434 -1.699 1.00 0.08 C ATOM 413 C ALA A 30 -3.752 5.557 -3.150 1.00 0.09 C ATOM 414 O ALA A 30 -4.918 5.625 -3.476 1.00 0.10 O ATOM 415 CB ALA A 30 -3.167 6.793 -1.099 1.00 0.08 C ATOM 0 H ALA A 30 -1.307 5.255 -1.425 1.00 0.08 H new ATOM 0 HA ALA A 30 -4.154 4.914 -1.166 1.00 0.08 H new ATOM 0 HB1 ALA A 30 -4.092 7.363 -1.188 1.00 0.08 H new ATOM 0 HB2 ALA A 30 -2.903 6.692 -0.046 1.00 0.08 H new ATOM 0 HB3 ALA A 30 -2.367 7.314 -1.626 1.00 0.08 H new ATOM 421 N ALA A 31 -2.753 5.608 -4.003 1.00 0.08 N ATOM 422 CA ALA A 31 -2.950 5.596 -5.439 1.00 0.09 C ATOM 423 C ALA A 31 -3.553 4.261 -5.830 1.00 0.09 C ATOM 424 O ALA A 31 -4.427 4.165 -6.693 1.00 0.11 O ATOM 425 CB ALA A 31 -1.612 5.826 -6.125 1.00 0.10 C ATOM 0 H ALA A 31 -1.774 5.659 -3.720 1.00 0.08 H new ATOM 0 HA ALA A 31 -3.630 6.389 -5.749 1.00 0.09 H new ATOM 0 HB1 ALA A 31 -1.751 5.818 -7.206 1.00 0.10 H new ATOM 0 HB2 ALA A 31 -1.207 6.790 -5.818 1.00 0.10 H new ATOM 0 HB3 ALA A 31 -0.918 5.034 -5.843 1.00 0.10 H new ATOM 431 N ALA A 32 -3.060 3.238 -5.162 1.00 0.09 N ATOM 432 CA ALA A 32 -3.606 1.903 -5.235 1.00 0.10 C ATOM 433 C ALA A 32 -5.071 1.888 -4.825 1.00 0.09 C ATOM 434 O ALA A 32 -5.911 1.328 -5.529 1.00 0.10 O ATOM 435 CB ALA A 32 -2.793 1.002 -4.329 1.00 0.12 C ATOM 0 H ALA A 32 -2.254 3.315 -4.542 1.00 0.09 H new ATOM 0 HA ALA A 32 -3.552 1.545 -6.263 1.00 0.10 H new ATOM 0 HB1 ALA A 32 -3.191 -0.012 -4.371 1.00 0.12 H new ATOM 0 HB2 ALA A 32 -1.754 0.997 -4.658 1.00 0.12 H new ATOM 0 HB3 ALA A 32 -2.848 1.371 -3.305 1.00 0.12 H new ATOM 441 N THR A 33 -5.388 2.506 -3.692 1.00 0.08 N ATOM 442 CA THR A 33 -6.766 2.546 -3.231 1.00 0.07 C ATOM 443 C THR A 33 -7.588 3.537 -4.050 1.00 0.08 C ATOM 444 O THR A 33 -8.800 3.382 -4.205 1.00 0.10 O ATOM 445 CB THR A 33 -6.845 2.903 -1.743 1.00 0.08 C ATOM 446 OG1 THR A 33 -5.907 2.111 -1.006 1.00 0.09 O ATOM 447 CG2 THR A 33 -8.250 2.664 -1.217 1.00 0.09 C ATOM 0 H THR A 33 -4.718 2.979 -3.085 1.00 0.08 H new ATOM 0 HA THR A 33 -7.183 1.548 -3.368 1.00 0.07 H new ATOM 0 HB THR A 33 -6.601 3.958 -1.620 1.00 0.08 H new ATOM 0 HG1 THR A 33 -4.996 2.404 -1.216 1.00 0.09 H new ATOM 0 HG21 THR A 33 -8.291 2.922 -0.159 1.00 0.09 H new ATOM 0 HG22 THR A 33 -8.956 3.284 -1.769 1.00 0.09 H new ATOM 0 HG23 THR A 33 -8.513 1.614 -1.345 1.00 0.09 H new ATOM 455 N ALA A 34 -6.925 4.542 -4.587 1.00 0.08 N ATOM 456 CA ALA A 34 -7.561 5.465 -5.500 1.00 0.09 C ATOM 457 C ALA A 34 -8.061 4.687 -6.710 1.00 0.11 C ATOM 458 O ALA A 34 -9.133 4.953 -7.240 1.00 0.20 O ATOM 459 CB ALA A 34 -6.591 6.573 -5.903 1.00 0.10 C ATOM 0 H ALA A 34 -5.941 4.739 -4.404 1.00 0.08 H new ATOM 0 HA ALA A 34 -8.410 5.946 -5.015 1.00 0.09 H new ATOM 0 HB1 ALA A 34 -7.087 7.258 -6.590 1.00 0.10 H new ATOM 0 HB2 ALA A 34 -6.272 7.118 -5.015 1.00 0.10 H new ATOM 0 HB3 ALA A 34 -5.721 6.135 -6.392 1.00 0.10 H new ATOM 465 N THR A 35 -7.292 3.673 -7.085 1.00 0.11 N ATOM 466 CA THR A 35 -7.633 2.791 -8.171 1.00 0.12 C ATOM 467 C THR A 35 -8.897 1.999 -7.858 1.00 0.11 C ATOM 468 O THR A 35 -9.881 2.046 -8.599 1.00 0.14 O ATOM 469 CB THR A 35 -6.476 1.807 -8.411 1.00 0.16 C ATOM 470 OG1 THR A 35 -5.467 2.406 -9.236 1.00 0.22 O ATOM 471 CG2 THR A 35 -6.985 0.519 -9.019 1.00 0.17 C ATOM 0 H THR A 35 -6.406 3.445 -6.633 1.00 0.11 H new ATOM 0 HA THR A 35 -7.810 3.396 -9.060 1.00 0.12 H new ATOM 0 HB THR A 35 -6.024 1.566 -7.449 1.00 0.16 H new ATOM 0 HG1 THR A 35 -4.944 3.042 -8.704 1.00 0.22 H new ATOM 0 HG21 THR A 35 -6.150 -0.162 -9.180 1.00 0.17 H new ATOM 0 HG22 THR A 35 -7.705 0.057 -8.343 1.00 0.17 H new ATOM 0 HG23 THR A 35 -7.468 0.733 -9.972 1.00 0.17 H new ATOM 479 N VAL A 36 -8.859 1.299 -6.734 1.00 0.10 N ATOM 480 CA VAL A 36 -9.870 0.308 -6.404 1.00 0.11 C ATOM 481 C VAL A 36 -11.254 0.904 -6.248 1.00 0.13 C ATOM 482 O VAL A 36 -12.259 0.217 -6.427 1.00 0.17 O ATOM 483 CB VAL A 36 -9.503 -0.480 -5.139 1.00 0.09 C ATOM 484 CG1 VAL A 36 -8.795 -1.751 -5.516 1.00 0.18 C ATOM 485 CG2 VAL A 36 -8.622 0.320 -4.229 1.00 0.16 C ATOM 0 H VAL A 36 -8.130 1.402 -6.028 1.00 0.10 H new ATOM 0 HA VAL A 36 -9.896 -0.374 -7.254 1.00 0.11 H new ATOM 0 HB VAL A 36 -10.429 -0.708 -4.611 1.00 0.09 H new ATOM 0 HG11 VAL A 36 -8.537 -2.305 -4.614 1.00 0.18 H new ATOM 0 HG12 VAL A 36 -9.448 -2.359 -6.142 1.00 0.18 H new ATOM 0 HG13 VAL A 36 -7.885 -1.511 -6.067 1.00 0.18 H new ATOM 0 HG21 VAL A 36 -8.382 -0.269 -3.344 1.00 0.16 H new ATOM 0 HG22 VAL A 36 -7.702 0.581 -4.751 1.00 0.16 H new ATOM 0 HG23 VAL A 36 -9.140 1.231 -3.929 1.00 0.16 H new ATOM 495 N LEU A 37 -11.308 2.175 -5.922 1.00 0.12 N ATOM 496 CA LEU A 37 -12.584 2.844 -5.708 1.00 0.16 C ATOM 497 C LEU A 37 -13.014 3.668 -6.921 1.00 0.25 C ATOM 498 O LEU A 37 -13.963 4.451 -6.840 1.00 0.65 O ATOM 499 CB LEU A 37 -12.469 3.742 -4.489 1.00 0.15 C ATOM 500 CG LEU A 37 -11.742 3.108 -3.315 1.00 0.13 C ATOM 501 CD1 LEU A 37 -11.462 4.149 -2.260 1.00 0.18 C ATOM 502 CD2 LEU A 37 -12.549 1.956 -2.747 1.00 0.15 C ATOM 0 H LEU A 37 -10.489 2.771 -5.798 1.00 0.12 H new ATOM 0 HA LEU A 37 -13.346 2.081 -5.551 1.00 0.16 H new ATOM 0 HB2 LEU A 37 -11.949 4.657 -4.773 1.00 0.15 H new ATOM 0 HB3 LEU A 37 -13.470 4.031 -4.169 1.00 0.15 H new ATOM 0 HG LEU A 37 -10.790 2.706 -3.663 1.00 0.13 H new ATOM 0 HD11 LEU A 37 -10.941 3.687 -1.422 1.00 0.18 H new ATOM 0 HD12 LEU A 37 -10.840 4.938 -2.683 1.00 0.18 H new ATOM 0 HD13 LEU A 37 -12.402 4.576 -1.911 1.00 0.18 H new ATOM 0 HD21 LEU A 37 -12.012 1.515 -1.907 1.00 0.15 H new ATOM 0 HD22 LEU A 37 -13.517 2.323 -2.406 1.00 0.15 H new ATOM 0 HD23 LEU A 37 -12.699 1.201 -3.519 1.00 0.15 H new ATOM 571 N PRO A 42 -4.734 9.995 -4.987 1.00 0.24 N ATOM 572 CA PRO A 42 -4.154 9.408 -3.784 1.00 0.27 C ATOM 573 C PRO A 42 -4.209 10.405 -2.635 1.00 0.40 C ATOM 574 O PRO A 42 -4.033 10.057 -1.467 1.00 0.50 O ATOM 575 CB PRO A 42 -2.695 9.134 -4.174 1.00 0.31 C ATOM 576 CG PRO A 42 -2.593 9.478 -5.625 1.00 0.29 C ATOM 577 CD PRO A 42 -3.708 10.440 -5.908 1.00 0.27 C ATOM 0 HA PRO A 42 -4.681 8.513 -3.454 1.00 0.27 H new ATOM 0 HB2 PRO A 42 -2.011 9.739 -3.579 1.00 0.31 H new ATOM 0 HB3 PRO A 42 -2.432 8.091 -4.000 1.00 0.31 H new ATOM 0 HG2 PRO A 42 -1.626 9.926 -5.851 1.00 0.29 H new ATOM 0 HG3 PRO A 42 -2.683 8.585 -6.244 1.00 0.29 H new ATOM 0 HD2 PRO A 42 -3.413 11.472 -5.721 1.00 0.27 H new ATOM 0 HD3 PRO A 42 -4.040 10.386 -6.945 1.00 0.27 H new ATOM 585 N GLU A 43 -4.450 11.656 -3.003 1.00 0.43 N ATOM 586 CA GLU A 43 -4.551 12.750 -2.055 1.00 0.55 C ATOM 587 C GLU A 43 -5.899 12.709 -1.357 1.00 0.52 C ATOM 588 O GLU A 43 -6.001 12.913 -0.150 1.00 0.61 O ATOM 589 CB GLU A 43 -4.384 14.073 -2.792 1.00 0.68 C ATOM 590 CG GLU A 43 -3.097 14.129 -3.570 1.00 0.69 C ATOM 591 CD GLU A 43 -2.989 15.350 -4.455 1.00 1.18 C ATOM 592 OE1 GLU A 43 -2.632 16.430 -3.943 1.00 1.38 O ATOM 593 OE2 GLU A 43 -3.250 15.230 -5.671 1.00 1.82 O ATOM 0 H GLU A 43 -4.581 11.939 -3.974 1.00 0.43 H new ATOM 0 HA GLU A 43 -3.766 12.653 -1.305 1.00 0.55 H new ATOM 0 HB2 GLU A 43 -5.224 14.218 -3.471 1.00 0.68 H new ATOM 0 HB3 GLU A 43 -4.409 14.893 -2.074 1.00 0.68 H new ATOM 0 HG2 GLU A 43 -2.258 14.117 -2.874 1.00 0.69 H new ATOM 0 HG3 GLU A 43 -3.013 13.233 -4.186 1.00 0.69 H new ATOM 600 N SER A 44 -6.931 12.428 -2.141 1.00 0.44 N ATOM 601 CA SER A 44 -8.288 12.335 -1.638 1.00 0.43 C ATOM 602 C SER A 44 -8.476 11.046 -0.836 1.00 0.35 C ATOM 603 O SER A 44 -9.420 10.908 -0.052 1.00 0.49 O ATOM 604 CB SER A 44 -9.254 12.399 -2.813 1.00 0.50 C ATOM 605 OG SER A 44 -9.003 13.544 -3.609 1.00 0.97 O ATOM 0 H SER A 44 -6.847 12.259 -3.143 1.00 0.44 H new ATOM 0 HA SER A 44 -8.490 13.169 -0.965 1.00 0.43 H new ATOM 0 HB2 SER A 44 -9.155 11.499 -3.420 1.00 0.50 H new ATOM 0 HB3 SER A 44 -10.280 12.424 -2.445 1.00 0.50 H new ATOM 0 HG SER A 44 -9.633 13.565 -4.359 1.00 0.97 H new ATOM 611 N ILE A 45 -7.560 10.109 -1.047 1.00 0.19 N ATOM 612 CA ILE A 45 -7.523 8.865 -0.292 1.00 0.13 C ATOM 613 C ILE A 45 -6.893 9.113 1.075 1.00 0.13 C ATOM 614 O ILE A 45 -5.668 9.152 1.207 1.00 0.19 O ATOM 615 CB ILE A 45 -6.706 7.791 -1.045 1.00 0.11 C ATOM 616 CG1 ILE A 45 -7.301 7.534 -2.426 1.00 0.12 C ATOM 617 CG2 ILE A 45 -6.624 6.486 -0.261 1.00 0.10 C ATOM 618 CD1 ILE A 45 -8.733 7.050 -2.415 1.00 0.11 C ATOM 0 H ILE A 45 -6.822 10.191 -1.747 1.00 0.19 H new ATOM 0 HA ILE A 45 -8.545 8.506 -0.170 1.00 0.13 H new ATOM 0 HB ILE A 45 -5.693 8.177 -1.158 1.00 0.11 H new ATOM 0 HG12 ILE A 45 -7.247 8.455 -3.007 1.00 0.12 H new ATOM 0 HG13 ILE A 45 -6.686 6.796 -2.940 1.00 0.12 H new ATOM 0 HG21 ILE A 45 -6.041 5.758 -0.826 1.00 0.10 H new ATOM 0 HG22 ILE A 45 -6.143 6.669 0.700 1.00 0.10 H new ATOM 0 HG23 ILE A 45 -7.629 6.097 -0.096 1.00 0.10 H new ATOM 0 HD11 ILE A 45 -9.072 6.894 -3.439 1.00 0.11 H new ATOM 0 HD12 ILE A 45 -8.795 6.111 -1.865 1.00 0.11 H new ATOM 0 HD13 ILE A 45 -9.365 7.796 -1.933 1.00 0.11 H new ATOM 630 N SER A 46 -7.728 9.317 2.082 1.00 0.11 N ATOM 631 CA SER A 46 -7.243 9.547 3.430 1.00 0.12 C ATOM 632 C SER A 46 -6.625 8.259 3.968 1.00 0.11 C ATOM 633 O SER A 46 -7.123 7.167 3.698 1.00 0.12 O ATOM 634 CB SER A 46 -8.383 10.009 4.334 1.00 0.16 C ATOM 635 OG SER A 46 -7.900 10.702 5.472 1.00 1.18 O ATOM 0 H SER A 46 -8.744 9.328 1.989 1.00 0.11 H new ATOM 0 HA SER A 46 -6.486 10.331 3.413 1.00 0.12 H new ATOM 0 HB2 SER A 46 -9.055 10.657 3.771 1.00 0.16 H new ATOM 0 HB3 SER A 46 -8.967 9.146 4.654 1.00 0.16 H new ATOM 0 HG SER A 46 -8.656 10.985 6.028 1.00 1.18 H new ATOM 641 N PRO A 47 -5.561 8.367 4.771 1.00 0.12 N ATOM 642 CA PRO A 47 -4.787 7.228 5.220 1.00 0.12 C ATOM 643 C PRO A 47 -5.301 6.713 6.536 1.00 0.10 C ATOM 644 O PRO A 47 -4.760 5.771 7.106 1.00 0.11 O ATOM 645 CB PRO A 47 -3.410 7.845 5.401 1.00 0.15 C ATOM 646 CG PRO A 47 -3.699 9.212 5.927 1.00 0.17 C ATOM 647 CD PRO A 47 -5.059 9.605 5.386 1.00 0.16 C ATOM 0 HA PRO A 47 -4.817 6.379 4.537 1.00 0.12 H new ATOM 0 HB2 PRO A 47 -2.802 7.268 6.098 1.00 0.15 H new ATOM 0 HB3 PRO A 47 -2.863 7.886 4.459 1.00 0.15 H new ATOM 0 HG2 PRO A 47 -3.700 9.216 7.017 1.00 0.17 H new ATOM 0 HG3 PRO A 47 -2.935 9.920 5.606 1.00 0.17 H new ATOM 0 HD2 PRO A 47 -5.720 9.954 6.179 1.00 0.16 H new ATOM 0 HD3 PRO A 47 -4.982 10.412 4.657 1.00 0.16 H new ATOM 655 N ALA A 48 -6.357 7.341 7.004 1.00 0.12 N ATOM 656 CA ALA A 48 -6.838 7.105 8.335 1.00 0.13 C ATOM 657 C ALA A 48 -8.344 6.860 8.355 1.00 0.13 C ATOM 658 O ALA A 48 -8.926 6.568 9.399 1.00 0.17 O ATOM 659 CB ALA A 48 -6.444 8.284 9.192 1.00 0.18 C ATOM 0 H ALA A 48 -6.898 8.023 6.473 1.00 0.12 H new ATOM 0 HA ALA A 48 -6.386 6.198 8.736 1.00 0.13 H new ATOM 0 HB1 ALA A 48 -6.799 8.128 10.211 1.00 0.18 H new ATOM 0 HB2 ALA A 48 -5.359 8.383 9.197 1.00 0.18 H new ATOM 0 HB3 ALA A 48 -6.890 9.193 8.788 1.00 0.18 H new ATOM 665 N THR A 49 -8.958 6.967 7.183 1.00 0.12 N ATOM 666 CA THR A 49 -10.380 6.725 7.025 1.00 0.12 C ATOM 667 C THR A 49 -10.714 5.255 7.251 1.00 0.10 C ATOM 668 O THR A 49 -11.684 4.931 7.938 1.00 0.10 O ATOM 669 CB THR A 49 -10.819 7.136 5.611 1.00 0.14 C ATOM 670 OG1 THR A 49 -10.896 8.562 5.514 1.00 0.20 O ATOM 671 CG2 THR A 49 -12.140 6.506 5.241 1.00 0.13 C ATOM 0 H THR A 49 -8.482 7.224 6.318 1.00 0.12 H new ATOM 0 HA THR A 49 -10.912 7.319 7.768 1.00 0.12 H new ATOM 0 HB THR A 49 -10.071 6.774 4.905 1.00 0.14 H new ATOM 0 HG1 THR A 49 -11.033 8.819 4.578 1.00 0.20 H new ATOM 0 HG21 THR A 49 -12.422 6.817 4.235 1.00 0.13 H new ATOM 0 HG22 THR A 49 -12.047 5.420 5.273 1.00 0.13 H new ATOM 0 HG23 THR A 49 -12.906 6.825 5.948 1.00 0.13 H new ATOM 679 N ALA A 50 -9.855 4.409 6.670 1.00 0.09 N ATOM 680 CA ALA A 50 -9.954 2.944 6.661 1.00 0.08 C ATOM 681 C ALA A 50 -10.466 2.464 5.327 1.00 0.08 C ATOM 682 O ALA A 50 -11.402 3.018 4.766 1.00 0.09 O ATOM 683 CB ALA A 50 -10.806 2.370 7.783 1.00 0.09 C ATOM 0 H ALA A 50 -9.032 4.743 6.169 1.00 0.09 H new ATOM 0 HA ALA A 50 -8.942 2.577 6.833 1.00 0.08 H new ATOM 0 HB1 ALA A 50 -10.827 1.283 7.704 1.00 0.09 H new ATOM 0 HB2 ALA A 50 -10.381 2.656 8.745 1.00 0.09 H new ATOM 0 HB3 ALA A 50 -11.821 2.759 7.705 1.00 0.09 H new ATOM 689 N PHE A 51 -9.798 1.448 4.821 1.00 0.08 N ATOM 690 CA PHE A 51 -10.173 0.793 3.574 1.00 0.09 C ATOM 691 C PHE A 51 -11.619 0.372 3.569 1.00 0.10 C ATOM 692 O PHE A 51 -12.318 0.544 2.574 1.00 0.10 O ATOM 693 CB PHE A 51 -9.299 -0.416 3.362 1.00 0.11 C ATOM 694 CG PHE A 51 -7.901 -0.025 3.096 1.00 0.11 C ATOM 695 CD1 PHE A 51 -7.605 0.829 2.054 1.00 0.11 C ATOM 696 CD2 PHE A 51 -6.893 -0.492 3.890 1.00 0.12 C ATOM 697 CE1 PHE A 51 -6.312 1.211 1.814 1.00 0.12 C ATOM 698 CE2 PHE A 51 -5.603 -0.118 3.661 1.00 0.13 C ATOM 699 CZ PHE A 51 -5.305 0.738 2.619 1.00 0.13 C ATOM 0 H PHE A 51 -8.972 1.046 5.264 1.00 0.08 H new ATOM 0 HA PHE A 51 -10.034 1.511 2.766 1.00 0.09 H new ATOM 0 HB2 PHE A 51 -9.339 -1.056 4.244 1.00 0.11 H new ATOM 0 HB3 PHE A 51 -9.681 -1.002 2.526 1.00 0.11 H new ATOM 0 HD1 PHE A 51 -8.399 1.199 1.423 1.00 0.11 H new ATOM 0 HD2 PHE A 51 -7.120 -1.163 4.705 1.00 0.12 H new ATOM 0 HE1 PHE A 51 -6.086 1.880 0.997 1.00 0.12 H new ATOM 0 HE2 PHE A 51 -4.813 -0.491 4.295 1.00 0.13 H new ATOM 0 HZ PHE A 51 -4.283 1.035 2.438 1.00 0.13 H new ATOM 709 N LYS A 52 -12.059 -0.190 4.679 1.00 0.11 N ATOM 710 CA LYS A 52 -13.446 -0.556 4.839 1.00 0.13 C ATOM 711 C LYS A 52 -14.336 0.640 4.570 1.00 0.12 C ATOM 712 O LYS A 52 -15.342 0.551 3.868 1.00 0.15 O ATOM 713 CB LYS A 52 -13.690 -1.032 6.260 1.00 0.17 C ATOM 714 CG LYS A 52 -12.926 -2.293 6.597 1.00 0.53 C ATOM 715 CD LYS A 52 -13.367 -2.901 7.913 1.00 0.64 C ATOM 716 CE LYS A 52 -13.064 -2.001 9.093 1.00 0.59 C ATOM 717 NZ LYS A 52 -13.351 -2.677 10.387 1.00 1.22 N ATOM 0 H LYS A 52 -11.470 -0.402 5.484 1.00 0.11 H new ATOM 0 HA LYS A 52 -13.678 -1.353 4.132 1.00 0.13 H new ATOM 0 HB2 LYS A 52 -13.405 -0.243 6.956 1.00 0.17 H new ATOM 0 HB3 LYS A 52 -14.756 -1.211 6.400 1.00 0.17 H new ATOM 0 HG2 LYS A 52 -13.064 -3.022 5.799 1.00 0.53 H new ATOM 0 HG3 LYS A 52 -11.861 -2.068 6.643 1.00 0.53 H new ATOM 0 HD2 LYS A 52 -14.438 -3.101 7.877 1.00 0.64 H new ATOM 0 HD3 LYS A 52 -12.868 -3.860 8.053 1.00 0.64 H new ATOM 0 HE2 LYS A 52 -12.016 -1.702 9.063 1.00 0.59 H new ATOM 0 HE3 LYS A 52 -13.658 -1.090 9.018 1.00 0.59 H new ATOM 0 HZ1 LYS A 52 -13.132 -2.031 11.172 1.00 1.22 H new ATOM 0 HZ2 LYS A 52 -14.356 -2.940 10.426 1.00 1.22 H new ATOM 0 HZ3 LYS A 52 -12.766 -3.533 10.469 1.00 1.22 H new ATOM 731 N ASP A 53 -13.917 1.765 5.121 1.00 0.11 N ATOM 732 CA ASP A 53 -14.664 3.007 5.025 1.00 0.11 C ATOM 733 C ASP A 53 -14.480 3.639 3.651 1.00 0.10 C ATOM 734 O ASP A 53 -15.192 4.568 3.267 1.00 0.18 O ATOM 735 CB ASP A 53 -14.204 3.983 6.109 1.00 0.12 C ATOM 736 CG ASP A 53 -14.712 3.616 7.485 1.00 0.58 C ATOM 737 OD1 ASP A 53 -14.292 2.573 8.027 1.00 1.14 O ATOM 738 OD2 ASP A 53 -15.528 4.382 8.040 1.00 0.67 O ATOM 0 H ASP A 53 -13.048 1.844 5.649 1.00 0.11 H new ATOM 0 HA ASP A 53 -15.721 2.783 5.168 1.00 0.11 H new ATOM 0 HB2 ASP A 53 -13.115 4.013 6.125 1.00 0.12 H new ATOM 0 HB3 ASP A 53 -14.547 4.986 5.856 1.00 0.12 H new ATOM 743 N LEU A 54 -13.510 3.122 2.920 1.00 0.08 N ATOM 744 CA LEU A 54 -13.161 3.630 1.608 1.00 0.08 C ATOM 745 C LEU A 54 -13.942 2.912 0.525 1.00 0.08 C ATOM 746 O LEU A 54 -14.249 3.489 -0.518 1.00 0.10 O ATOM 747 CB LEU A 54 -11.657 3.469 1.384 1.00 0.08 C ATOM 748 CG LEU A 54 -10.798 4.541 2.054 1.00 0.09 C ATOM 749 CD1 LEU A 54 -9.345 4.121 2.107 1.00 0.10 C ATOM 750 CD2 LEU A 54 -10.934 5.854 1.319 1.00 0.12 C ATOM 0 H LEU A 54 -12.939 2.333 3.223 1.00 0.08 H new ATOM 0 HA LEU A 54 -13.420 4.688 1.558 1.00 0.08 H new ATOM 0 HB2 LEU A 54 -11.350 2.491 1.755 1.00 0.08 H new ATOM 0 HB3 LEU A 54 -11.459 3.480 0.312 1.00 0.08 H new ATOM 0 HG LEU A 54 -11.152 4.667 3.077 1.00 0.09 H new ATOM 0 HD11 LEU A 54 -8.758 4.903 2.589 1.00 0.10 H new ATOM 0 HD12 LEU A 54 -9.254 3.196 2.676 1.00 0.10 H new ATOM 0 HD13 LEU A 54 -8.975 3.961 1.094 1.00 0.10 H new ATOM 0 HD21 LEU A 54 -10.317 6.609 1.806 1.00 0.12 H new ATOM 0 HD22 LEU A 54 -10.607 5.729 0.287 1.00 0.12 H new ATOM 0 HD23 LEU A 54 -11.976 6.173 1.333 1.00 0.12 H new ATOM 762 N GLY A 55 -14.299 1.668 0.789 1.00 0.09 N ATOM 763 CA GLY A 55 -14.997 0.891 -0.209 1.00 0.10 C ATOM 764 C GLY A 55 -14.308 -0.420 -0.481 1.00 0.10 C ATOM 765 O GLY A 55 -14.769 -1.222 -1.296 1.00 0.15 O ATOM 0 H GLY A 55 -14.120 1.185 1.669 1.00 0.09 H new ATOM 0 HA2 GLY A 55 -16.017 0.703 0.125 1.00 0.10 H new ATOM 0 HA3 GLY A 55 -15.065 1.464 -1.134 1.00 0.10 H new ATOM 769 N ILE A 56 -13.188 -0.627 0.195 1.00 0.09 N ATOM 770 CA ILE A 56 -12.462 -1.877 0.112 1.00 0.09 C ATOM 771 C ILE A 56 -13.311 -3.019 0.664 1.00 0.14 C ATOM 772 O ILE A 56 -13.492 -3.148 1.879 1.00 0.32 O ATOM 773 CB ILE A 56 -11.138 -1.814 0.898 1.00 0.10 C ATOM 774 CG1 ILE A 56 -10.087 -0.923 0.231 1.00 0.11 C ATOM 775 CG2 ILE A 56 -10.593 -3.193 1.125 1.00 0.15 C ATOM 776 CD1 ILE A 56 -10.171 -0.848 -1.274 1.00 0.10 C ATOM 0 H ILE A 56 -12.762 0.065 0.812 1.00 0.09 H new ATOM 0 HA ILE A 56 -12.237 -2.054 -0.940 1.00 0.09 H new ATOM 0 HB ILE A 56 -11.369 -1.356 1.860 1.00 0.10 H new ATOM 0 HG12 ILE A 56 -10.179 0.085 0.635 1.00 0.11 H new ATOM 0 HG13 ILE A 56 -9.097 -1.287 0.506 1.00 0.11 H new ATOM 0 HG21 ILE A 56 -9.658 -3.128 1.681 1.00 0.15 H new ATOM 0 HG22 ILE A 56 -11.314 -3.780 1.694 1.00 0.15 H new ATOM 0 HG23 ILE A 56 -10.411 -3.675 0.164 1.00 0.15 H new ATOM 0 HD11 ILE A 56 -9.385 -0.193 -1.650 1.00 0.10 H new ATOM 0 HD12 ILE A 56 -10.045 -1.845 -1.696 1.00 0.10 H new ATOM 0 HD13 ILE A 56 -11.144 -0.451 -1.565 1.00 0.10 H new ATOM 788 N ASP A 57 -13.873 -3.815 -0.225 1.00 0.19 N ATOM 789 CA ASP A 57 -14.628 -4.979 0.192 1.00 0.28 C ATOM 790 C ASP A 57 -14.118 -6.238 -0.497 1.00 0.28 C ATOM 791 O ASP A 57 -14.561 -6.559 -1.595 1.00 0.67 O ATOM 792 CB ASP A 57 -16.112 -4.778 -0.111 1.00 0.52 C ATOM 793 CG ASP A 57 -16.971 -5.871 0.483 1.00 1.48 C ATOM 794 OD1 ASP A 57 -17.285 -5.799 1.688 1.00 2.34 O ATOM 795 OD2 ASP A 57 -17.338 -6.807 -0.256 1.00 1.95 O ATOM 0 H ASP A 57 -13.821 -3.678 -1.234 1.00 0.19 H new ATOM 0 HA ASP A 57 -14.496 -5.103 1.267 1.00 0.28 H new ATOM 0 HB2 ASP A 57 -16.433 -3.813 0.281 1.00 0.52 H new ATOM 0 HB3 ASP A 57 -16.260 -4.749 -1.191 1.00 0.52 H new ATOM 800 N SER A 58 -13.165 -6.918 0.156 1.00 0.23 N ATOM 801 CA SER A 58 -12.622 -8.222 -0.280 1.00 0.26 C ATOM 802 C SER A 58 -12.003 -8.179 -1.688 1.00 0.19 C ATOM 803 O SER A 58 -10.781 -8.213 -1.829 1.00 0.17 O ATOM 804 CB SER A 58 -13.684 -9.336 -0.173 1.00 0.36 C ATOM 805 OG SER A 58 -14.836 -9.063 -0.958 1.00 1.25 O ATOM 0 H SER A 58 -12.739 -6.575 1.017 1.00 0.23 H new ATOM 0 HA SER A 58 -11.808 -8.456 0.406 1.00 0.26 H new ATOM 0 HB2 SER A 58 -13.247 -10.283 -0.491 1.00 0.36 H new ATOM 0 HB3 SER A 58 -13.978 -9.455 0.870 1.00 0.36 H new ATOM 0 HG SER A 58 -15.480 -9.795 -0.860 1.00 1.25 H new ATOM 811 N LEU A 59 -12.843 -8.118 -2.714 1.00 0.22 N ATOM 812 CA LEU A 59 -12.398 -8.014 -4.103 1.00 0.20 C ATOM 813 C LEU A 59 -11.414 -6.876 -4.272 1.00 0.14 C ATOM 814 O LEU A 59 -10.295 -7.069 -4.736 1.00 0.14 O ATOM 815 CB LEU A 59 -13.603 -7.760 -5.003 1.00 0.23 C ATOM 816 CG LEU A 59 -14.587 -8.916 -5.134 1.00 0.30 C ATOM 817 CD1 LEU A 59 -15.792 -8.466 -5.933 1.00 1.12 C ATOM 818 CD2 LEU A 59 -13.924 -10.117 -5.795 1.00 1.18 C ATOM 0 H LEU A 59 -13.857 -8.139 -2.608 1.00 0.22 H new ATOM 0 HA LEU A 59 -11.908 -8.948 -4.377 1.00 0.20 H new ATOM 0 HB2 LEU A 59 -14.140 -6.891 -4.623 1.00 0.23 H new ATOM 0 HB3 LEU A 59 -13.241 -7.501 -5.998 1.00 0.23 H new ATOM 0 HG LEU A 59 -14.911 -9.220 -4.139 1.00 0.30 H new ATOM 0 HD11 LEU A 59 -16.496 -9.293 -6.027 1.00 1.12 H new ATOM 0 HD12 LEU A 59 -16.276 -7.633 -5.423 1.00 1.12 H new ATOM 0 HD13 LEU A 59 -15.472 -8.147 -6.925 1.00 1.12 H new ATOM 0 HD21 LEU A 59 -14.645 -10.930 -5.878 1.00 1.18 H new ATOM 0 HD22 LEU A 59 -13.575 -9.838 -6.789 1.00 1.18 H new ATOM 0 HD23 LEU A 59 -13.077 -10.443 -5.191 1.00 1.18 H new ATOM 830 N THR A 60 -11.826 -5.697 -3.851 1.00 0.12 N ATOM 831 CA THR A 60 -11.012 -4.511 -4.019 1.00 0.10 C ATOM 832 C THR A 60 -9.926 -4.457 -2.968 1.00 0.09 C ATOM 833 O THR A 60 -8.966 -3.705 -3.083 1.00 0.10 O ATOM 834 CB THR A 60 -11.875 -3.250 -3.989 1.00 0.12 C ATOM 835 OG1 THR A 60 -12.917 -3.388 -3.009 1.00 0.16 O ATOM 836 CG2 THR A 60 -12.474 -3.023 -5.361 1.00 0.16 C ATOM 0 H THR A 60 -12.721 -5.535 -3.389 1.00 0.12 H new ATOM 0 HA THR A 60 -10.531 -4.560 -4.996 1.00 0.10 H new ATOM 0 HB THR A 60 -11.258 -2.394 -3.718 1.00 0.12 H new ATOM 0 HG1 THR A 60 -13.464 -2.575 -2.996 1.00 0.16 H new ATOM 0 HG21 THR A 60 -13.091 -2.124 -5.345 1.00 0.16 H new ATOM 0 HG22 THR A 60 -11.674 -2.901 -6.092 1.00 0.16 H new ATOM 0 HG23 THR A 60 -13.089 -3.880 -5.636 1.00 0.16 H new ATOM 844 N ALA A 61 -10.077 -5.283 -1.954 1.00 0.09 N ATOM 845 CA ALA A 61 -9.015 -5.494 -1.001 1.00 0.09 C ATOM 846 C ALA A 61 -7.912 -6.319 -1.646 1.00 0.09 C ATOM 847 O ALA A 61 -6.745 -6.208 -1.278 1.00 0.12 O ATOM 848 CB ALA A 61 -9.541 -6.180 0.251 1.00 0.10 C ATOM 0 H ALA A 61 -10.926 -5.818 -1.771 1.00 0.09 H new ATOM 0 HA ALA A 61 -8.608 -4.528 -0.702 1.00 0.09 H new ATOM 0 HB1 ALA A 61 -8.723 -6.329 0.955 1.00 0.10 H new ATOM 0 HB2 ALA A 61 -10.308 -5.558 0.712 1.00 0.10 H new ATOM 0 HB3 ALA A 61 -9.970 -7.146 -0.016 1.00 0.10 H new ATOM 854 N LEU A 62 -8.284 -7.143 -2.624 1.00 0.10 N ATOM 855 CA LEU A 62 -7.334 -7.988 -3.312 1.00 0.11 C ATOM 856 C LEU A 62 -6.697 -7.211 -4.449 1.00 0.11 C ATOM 857 O LEU A 62 -5.523 -7.355 -4.720 1.00 0.13 O ATOM 858 CB LEU A 62 -8.048 -9.217 -3.872 1.00 0.14 C ATOM 859 CG LEU A 62 -7.225 -10.511 -3.969 1.00 0.20 C ATOM 860 CD1 LEU A 62 -5.745 -10.236 -4.159 1.00 0.53 C ATOM 861 CD2 LEU A 62 -7.453 -11.363 -2.737 1.00 0.52 C ATOM 0 H LEU A 62 -9.245 -7.237 -2.953 1.00 0.10 H new ATOM 0 HA LEU A 62 -6.563 -8.308 -2.611 1.00 0.11 H new ATOM 0 HB2 LEU A 62 -8.921 -9.415 -3.251 1.00 0.14 H new ATOM 0 HB3 LEU A 62 -8.415 -8.972 -4.869 1.00 0.14 H new ATOM 0 HG LEU A 62 -7.565 -11.053 -4.852 1.00 0.20 H new ATOM 0 HD11 LEU A 62 -5.205 -11.181 -4.222 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -5.595 -9.670 -5.078 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -5.371 -9.660 -3.313 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -6.866 -12.278 -2.814 1.00 0.52 H new ATOM 0 HD22 LEU A 62 -7.147 -10.809 -1.850 1.00 0.52 H new ATOM 0 HD23 LEU A 62 -8.511 -11.616 -2.660 1.00 0.52 H new ATOM 873 N GLU A 63 -7.481 -6.398 -5.124 1.00 0.10 N ATOM 874 CA GLU A 63 -6.964 -5.501 -6.152 1.00 0.11 C ATOM 875 C GLU A 63 -6.020 -4.516 -5.527 1.00 0.10 C ATOM 876 O GLU A 63 -5.007 -4.127 -6.112 1.00 0.12 O ATOM 877 CB GLU A 63 -8.120 -4.736 -6.744 1.00 0.14 C ATOM 878 CG GLU A 63 -9.261 -5.614 -7.121 1.00 0.41 C ATOM 879 CD GLU A 63 -8.908 -6.626 -8.188 1.00 0.59 C ATOM 880 OE1 GLU A 63 -8.574 -6.214 -9.319 1.00 0.72 O ATOM 881 OE2 GLU A 63 -8.974 -7.841 -7.908 1.00 0.83 O ATOM 0 H GLU A 63 -8.489 -6.335 -4.982 1.00 0.10 H new ATOM 0 HA GLU A 63 -6.446 -6.078 -6.918 1.00 0.11 H new ATOM 0 HB2 GLU A 63 -8.463 -3.991 -6.026 1.00 0.14 H new ATOM 0 HB3 GLU A 63 -7.778 -4.194 -7.626 1.00 0.14 H new ATOM 0 HG2 GLU A 63 -9.615 -6.140 -6.234 1.00 0.41 H new ATOM 0 HG3 GLU A 63 -10.085 -4.995 -7.475 1.00 0.41 H new ATOM 888 N LEU A 64 -6.385 -4.109 -4.323 1.00 0.09 N ATOM 889 CA LEU A 64 -5.509 -3.307 -3.509 1.00 0.09 C ATOM 890 C LEU A 64 -4.225 -4.075 -3.339 1.00 0.12 C ATOM 891 O LEU A 64 -3.130 -3.566 -3.565 1.00 0.17 O ATOM 892 CB LEU A 64 -6.116 -3.052 -2.129 1.00 0.12 C ATOM 893 CG LEU A 64 -6.063 -1.607 -1.656 1.00 0.17 C ATOM 894 CD1 LEU A 64 -6.453 -1.515 -0.192 1.00 0.43 C ATOM 895 CD2 LEU A 64 -4.671 -1.046 -1.872 1.00 0.44 C ATOM 0 H LEU A 64 -7.285 -4.325 -3.894 1.00 0.09 H new ATOM 0 HA LEU A 64 -5.346 -2.343 -3.991 1.00 0.09 H new ATOM 0 HB2 LEU A 64 -7.157 -3.376 -2.142 1.00 0.12 H new ATOM 0 HB3 LEU A 64 -5.597 -3.675 -1.401 1.00 0.12 H new ATOM 0 HG LEU A 64 -6.774 -1.018 -2.236 1.00 0.17 H new ATOM 0 HD11 LEU A 64 -6.410 -0.475 0.131 1.00 0.43 H new ATOM 0 HD12 LEU A 64 -7.466 -1.894 -0.061 1.00 0.43 H new ATOM 0 HD13 LEU A 64 -5.763 -2.110 0.406 1.00 0.43 H new ATOM 0 HD21 LEU A 64 -4.639 -0.011 -1.532 1.00 0.44 H new ATOM 0 HD22 LEU A 64 -3.949 -1.636 -1.307 1.00 0.44 H new ATOM 0 HD23 LEU A 64 -4.423 -1.087 -2.933 1.00 0.44 H new ATOM 907 N ARG A 65 -4.407 -5.343 -3.030 1.00 0.12 N ATOM 908 CA ARG A 65 -3.298 -6.241 -2.719 1.00 0.15 C ATOM 909 C ARG A 65 -2.421 -6.422 -3.948 1.00 0.16 C ATOM 910 O ARG A 65 -1.197 -6.300 -3.896 1.00 0.19 O ATOM 911 CB ARG A 65 -3.840 -7.593 -2.224 1.00 0.18 C ATOM 912 CG ARG A 65 -2.769 -8.643 -1.946 1.00 0.33 C ATOM 913 CD ARG A 65 -2.441 -9.469 -3.183 1.00 0.43 C ATOM 914 NE ARG A 65 -1.290 -10.340 -2.971 1.00 0.78 N ATOM 915 CZ ARG A 65 -0.654 -10.990 -3.944 1.00 1.35 C ATOM 916 NH1 ARG A 65 -1.067 -10.882 -5.203 1.00 1.63 N ATOM 917 NH2 ARG A 65 0.391 -11.757 -3.656 1.00 1.72 N ATOM 0 H ARG A 65 -5.325 -5.786 -2.986 1.00 0.12 H new ATOM 0 HA ARG A 65 -2.691 -5.806 -1.925 1.00 0.15 H new ATOM 0 HB2 ARG A 65 -4.414 -7.428 -1.312 1.00 0.18 H new ATOM 0 HB3 ARG A 65 -4.532 -7.987 -2.969 1.00 0.18 H new ATOM 0 HG2 ARG A 65 -1.864 -8.151 -1.589 1.00 0.33 H new ATOM 0 HG3 ARG A 65 -3.109 -9.304 -1.149 1.00 0.33 H new ATOM 0 HD2 ARG A 65 -3.307 -10.073 -3.456 1.00 0.43 H new ATOM 0 HD3 ARG A 65 -2.241 -8.802 -4.021 1.00 0.43 H new ATOM 0 HE ARG A 65 -0.951 -10.459 -2.016 1.00 0.78 H new ATOM 0 HH11 ARG A 65 -1.874 -10.300 -5.427 1.00 1.63 H new ATOM 0 HH12 ARG A 65 -0.577 -11.382 -5.945 1.00 1.63 H new ATOM 0 HH21 ARG A 65 0.706 -11.848 -2.690 1.00 1.72 H new ATOM 0 HH22 ARG A 65 0.879 -12.255 -4.401 1.00 1.72 H new ATOM 931 N ASN A 66 -3.089 -6.715 -5.044 1.00 0.14 N ATOM 932 CA ASN A 66 -2.471 -6.925 -6.335 1.00 0.16 C ATOM 933 C ASN A 66 -1.657 -5.718 -6.771 1.00 0.16 C ATOM 934 O ASN A 66 -0.596 -5.868 -7.373 1.00 0.21 O ATOM 935 CB ASN A 66 -3.566 -7.266 -7.349 1.00 0.20 C ATOM 936 CG ASN A 66 -3.982 -8.724 -7.252 1.00 0.32 C ATOM 937 OD1 ASN A 66 -3.164 -9.591 -6.936 1.00 0.83 O ATOM 938 ND2 ASN A 66 -5.252 -9.006 -7.495 1.00 0.34 N ATOM 0 H ASN A 66 -4.104 -6.816 -5.061 1.00 0.14 H new ATOM 0 HA ASN A 66 -1.768 -7.755 -6.269 1.00 0.16 H new ATOM 0 HB2 ASN A 66 -4.433 -6.627 -7.178 1.00 0.20 H new ATOM 0 HB3 ASN A 66 -3.208 -7.055 -8.357 1.00 0.20 H new ATOM 0 HD21 ASN A 66 -5.584 -9.968 -7.423 1.00 0.34 H new ATOM 0 HD22 ASN A 66 -5.899 -8.261 -7.754 1.00 0.34 H new ATOM 945 N THR A 67 -2.132 -4.521 -6.448 1.00 0.14 N ATOM 946 CA THR A 67 -1.388 -3.318 -6.762 1.00 0.15 C ATOM 947 C THR A 67 -0.200 -3.162 -5.820 1.00 0.16 C ATOM 948 O THR A 67 0.937 -3.009 -6.264 1.00 0.21 O ATOM 949 CB THR A 67 -2.277 -2.070 -6.678 1.00 0.17 C ATOM 950 OG1 THR A 67 -3.418 -2.224 -7.533 1.00 0.22 O ATOM 951 CG2 THR A 67 -1.498 -0.820 -7.067 1.00 0.19 C ATOM 0 H THR A 67 -3.021 -4.363 -5.973 1.00 0.14 H new ATOM 0 HA THR A 67 -1.027 -3.416 -7.786 1.00 0.15 H new ATOM 0 HB THR A 67 -2.613 -1.956 -5.647 1.00 0.17 H new ATOM 0 HG1 THR A 67 -4.047 -2.857 -7.128 1.00 0.22 H new ATOM 0 HG21 THR A 67 -2.150 0.051 -6.999 1.00 0.19 H new ATOM 0 HG22 THR A 67 -0.652 -0.693 -6.391 1.00 0.19 H new ATOM 0 HG23 THR A 67 -1.134 -0.922 -8.089 1.00 0.19 H new ATOM 959 N LEU A 68 -0.470 -3.215 -4.521 1.00 0.17 N ATOM 960 CA LEU A 68 0.569 -3.082 -3.502 1.00 0.20 C ATOM 961 C LEU A 68 1.743 -3.992 -3.799 1.00 0.20 C ATOM 962 O LEU A 68 2.871 -3.535 -3.973 1.00 0.23 O ATOM 963 CB LEU A 68 0.032 -3.475 -2.132 1.00 0.30 C ATOM 964 CG LEU A 68 -1.217 -2.753 -1.667 1.00 0.79 C ATOM 965 CD1 LEU A 68 -1.786 -3.471 -0.460 1.00 1.38 C ATOM 966 CD2 LEU A 68 -0.908 -1.303 -1.337 1.00 1.40 C ATOM 0 H LEU A 68 -1.408 -3.350 -4.144 1.00 0.17 H new ATOM 0 HA LEU A 68 0.886 -2.039 -3.509 1.00 0.20 H new ATOM 0 HB2 LEU A 68 -0.175 -4.545 -2.140 1.00 0.30 H new ATOM 0 HB3 LEU A 68 0.818 -3.307 -1.396 1.00 0.30 H new ATOM 0 HG LEU A 68 -1.956 -2.758 -2.468 1.00 0.79 H new ATOM 0 HD11 LEU A 68 -2.685 -2.956 -0.121 1.00 1.38 H new ATOM 0 HD12 LEU A 68 -2.036 -4.497 -0.731 1.00 1.38 H new ATOM 0 HD13 LEU A 68 -1.047 -3.477 0.341 1.00 1.38 H new ATOM 0 HD21 LEU A 68 -1.818 -0.803 -1.005 1.00 1.40 H new ATOM 0 HD22 LEU A 68 -0.162 -1.261 -0.544 1.00 1.40 H new ATOM 0 HD23 LEU A 68 -0.522 -0.802 -2.225 1.00 1.40 H new ATOM 978 N THR A 69 1.455 -5.283 -3.852 1.00 0.22 N ATOM 979 CA THR A 69 2.467 -6.299 -4.053 1.00 0.25 C ATOM 980 C THR A 69 3.260 -6.047 -5.336 1.00 0.25 C ATOM 981 O THR A 69 4.458 -6.309 -5.397 1.00 0.33 O ATOM 982 CB THR A 69 1.808 -7.707 -4.076 1.00 0.34 C ATOM 983 OG1 THR A 69 2.148 -8.429 -2.886 1.00 1.01 O ATOM 984 CG2 THR A 69 2.211 -8.518 -5.304 1.00 0.65 C ATOM 0 H THR A 69 0.509 -5.653 -3.756 1.00 0.22 H new ATOM 0 HA THR A 69 3.170 -6.253 -3.221 1.00 0.25 H new ATOM 0 HB THR A 69 0.730 -7.556 -4.123 1.00 0.34 H new ATOM 0 HG1 THR A 69 1.727 -9.314 -2.909 1.00 1.01 H new ATOM 0 HG21 THR A 69 1.724 -9.493 -5.272 1.00 0.65 H new ATOM 0 HG22 THR A 69 1.905 -7.989 -6.206 1.00 0.65 H new ATOM 0 HG23 THR A 69 3.293 -8.653 -5.312 1.00 0.65 H new ATOM 992 N HIS A 70 2.592 -5.508 -6.342 1.00 0.21 N ATOM 993 CA HIS A 70 3.224 -5.244 -7.622 1.00 0.22 C ATOM 994 C HIS A 70 4.206 -4.083 -7.519 1.00 0.21 C ATOM 995 O HIS A 70 5.281 -4.125 -8.101 1.00 0.28 O ATOM 996 CB HIS A 70 2.143 -4.939 -8.671 1.00 0.24 C ATOM 997 CG HIS A 70 2.658 -4.642 -10.051 1.00 0.30 C ATOM 998 ND1 HIS A 70 2.618 -5.552 -11.086 1.00 0.39 N ATOM 999 CD2 HIS A 70 3.190 -3.513 -10.571 1.00 0.34 C ATOM 1000 CE1 HIS A 70 3.105 -4.994 -12.178 1.00 0.45 C ATOM 1001 NE2 HIS A 70 3.457 -3.755 -11.895 1.00 0.41 N ATOM 0 H HIS A 70 1.608 -5.244 -6.296 1.00 0.21 H new ATOM 0 HA HIS A 70 3.785 -6.128 -7.925 1.00 0.22 H new ATOM 0 HB2 HIS A 70 1.465 -5.790 -8.729 1.00 0.24 H new ATOM 0 HB3 HIS A 70 1.556 -4.087 -8.328 1.00 0.24 H new ATOM 0 HD2 HIS A 70 3.372 -2.590 -10.041 1.00 0.34 H new ATOM 0 HE1 HIS A 70 3.199 -5.472 -13.142 1.00 0.45 H new ATOM 0 HE2 HIS A 70 3.861 -3.087 -12.552 1.00 0.41 H new ATOM 1010 N ASN A 71 3.823 -3.047 -6.792 1.00 0.19 N ATOM 1011 CA ASN A 71 4.650 -1.850 -6.679 1.00 0.22 C ATOM 1012 C ASN A 71 5.732 -1.989 -5.618 1.00 0.20 C ATOM 1013 O ASN A 71 6.706 -1.240 -5.620 1.00 0.25 O ATOM 1014 CB ASN A 71 3.785 -0.638 -6.379 1.00 0.32 C ATOM 1015 CG ASN A 71 2.885 -0.285 -7.543 1.00 0.61 C ATOM 1016 OD1 ASN A 71 3.248 0.499 -8.419 1.00 1.44 O ATOM 1017 ND2 ASN A 71 1.713 -0.879 -7.565 1.00 0.22 N ATOM 0 H ASN A 71 2.947 -3.007 -6.271 1.00 0.19 H new ATOM 0 HA ASN A 71 5.149 -1.717 -7.639 1.00 0.22 H new ATOM 0 HB2 ASN A 71 3.176 -0.836 -5.497 1.00 0.32 H new ATOM 0 HB3 ASN A 71 4.423 0.214 -6.142 1.00 0.32 H new ATOM 0 HD21 ASN A 71 1.063 -0.697 -8.330 1.00 0.22 H new ATOM 0 HD22 ASN A 71 1.453 -1.522 -6.817 1.00 0.22 H new ATOM 1024 N THR A 72 5.565 -2.939 -4.714 1.00 0.18 N ATOM 1025 CA THR A 72 6.492 -3.090 -3.616 1.00 0.19 C ATOM 1026 C THR A 72 7.261 -4.384 -3.715 1.00 0.23 C ATOM 1027 O THR A 72 8.222 -4.590 -2.984 1.00 0.25 O ATOM 1028 CB THR A 72 5.750 -3.030 -2.283 1.00 0.19 C ATOM 1029 OG1 THR A 72 4.794 -4.098 -2.221 1.00 0.21 O ATOM 1030 CG2 THR A 72 5.028 -1.697 -2.153 1.00 0.16 C ATOM 0 H THR A 72 4.799 -3.612 -4.722 1.00 0.18 H new ATOM 0 HA THR A 72 7.204 -2.267 -3.671 1.00 0.19 H new ATOM 0 HB THR A 72 6.467 -3.131 -1.468 1.00 0.19 H new ATOM 0 HG1 THR A 72 4.051 -3.908 -2.832 1.00 0.21 H new ATOM 0 HG21 THR A 72 4.500 -1.660 -1.200 1.00 0.16 H new ATOM 0 HG22 THR A 72 5.753 -0.885 -2.198 1.00 0.16 H new ATOM 0 HG23 THR A 72 4.312 -1.590 -2.968 1.00 0.16 H new ATOM 1038 N GLY A 73 6.819 -5.270 -4.594 1.00 0.27 N ATOM 1039 CA GLY A 73 7.595 -6.451 -4.876 1.00 0.35 C ATOM 1040 C GLY A 73 7.412 -7.523 -3.836 1.00 0.39 C ATOM 1041 O GLY A 73 8.110 -8.540 -3.839 1.00 0.46 O ATOM 0 H GLY A 73 5.944 -5.191 -5.112 1.00 0.27 H new ATOM 0 HA2 GLY A 73 7.311 -6.844 -5.852 1.00 0.35 H new ATOM 0 HA3 GLY A 73 8.650 -6.183 -4.935 1.00 0.35 H new ATOM 1137 N LEU A 80 -4.995 -8.945 4.150 1.00 0.32 N ATOM 1138 CA LEU A 80 -4.011 -7.934 4.511 1.00 0.32 C ATOM 1139 C LEU A 80 -4.691 -6.622 4.873 1.00 0.22 C ATOM 1140 O LEU A 80 -4.223 -5.899 5.746 1.00 0.21 O ATOM 1141 CB LEU A 80 -2.996 -7.714 3.377 1.00 0.43 C ATOM 1142 CG LEU A 80 -3.498 -6.966 2.135 1.00 1.21 C ATOM 1143 CD1 LEU A 80 -2.328 -6.619 1.231 1.00 1.91 C ATOM 1144 CD2 LEU A 80 -4.518 -7.790 1.365 1.00 1.97 C ATOM 0 HA LEU A 80 -3.470 -8.298 5.385 1.00 0.32 H new ATOM 0 HB2 LEU A 80 -2.146 -7.166 3.783 1.00 0.43 H new ATOM 0 HB3 LEU A 80 -2.625 -8.688 3.060 1.00 0.43 H new ATOM 0 HG LEU A 80 -3.986 -6.050 2.469 1.00 1.21 H new ATOM 0 HD11 LEU A 80 -2.693 -6.088 0.352 1.00 1.91 H new ATOM 0 HD12 LEU A 80 -1.626 -5.985 1.772 1.00 1.91 H new ATOM 0 HD13 LEU A 80 -1.825 -7.534 0.920 1.00 1.91 H new ATOM 0 HD21 LEU A 80 -4.853 -7.231 0.491 1.00 1.97 H new ATOM 0 HD22 LEU A 80 -4.061 -8.726 1.043 1.00 1.97 H new ATOM 0 HD23 LEU A 80 -5.372 -8.005 2.007 1.00 1.97 H new ATOM 1156 N ILE A 81 -5.799 -6.322 4.203 1.00 0.18 N ATOM 1157 CA ILE A 81 -6.570 -5.120 4.518 1.00 0.13 C ATOM 1158 C ILE A 81 -7.231 -5.282 5.877 1.00 0.15 C ATOM 1159 O ILE A 81 -7.420 -4.324 6.622 1.00 0.16 O ATOM 1160 CB ILE A 81 -7.659 -4.822 3.459 1.00 0.12 C ATOM 1161 CG1 ILE A 81 -7.080 -4.789 2.063 1.00 0.13 C ATOM 1162 CG2 ILE A 81 -8.298 -3.486 3.719 1.00 0.13 C ATOM 1163 CD1 ILE A 81 -5.866 -3.922 1.955 1.00 0.13 C ATOM 0 H ILE A 81 -6.182 -6.887 3.445 1.00 0.18 H new ATOM 0 HA ILE A 81 -5.874 -4.281 4.524 1.00 0.13 H new ATOM 0 HB ILE A 81 -8.396 -5.622 3.533 1.00 0.12 H new ATOM 0 HG12 ILE A 81 -6.824 -5.803 1.758 1.00 0.13 H new ATOM 0 HG13 ILE A 81 -7.840 -4.430 1.369 1.00 0.13 H new ATOM 0 HG21 ILE A 81 -9.061 -3.294 2.964 1.00 0.13 H new ATOM 0 HG22 ILE A 81 -8.758 -3.489 4.707 1.00 0.13 H new ATOM 0 HG23 ILE A 81 -7.539 -2.705 3.674 1.00 0.13 H new ATOM 0 HD11 ILE A 81 -5.497 -3.939 0.930 1.00 0.13 H new ATOM 0 HD12 ILE A 81 -6.123 -2.899 2.231 1.00 0.13 H new ATOM 0 HD13 ILE A 81 -5.092 -4.295 2.626 1.00 0.13 H new ATOM 1175 N PHE A 82 -7.576 -6.517 6.178 1.00 0.20 N ATOM 1176 CA PHE A 82 -8.203 -6.869 7.435 1.00 0.25 C ATOM 1177 C PHE A 82 -7.230 -6.705 8.601 1.00 0.25 C ATOM 1178 O PHE A 82 -7.638 -6.448 9.734 1.00 0.30 O ATOM 1179 CB PHE A 82 -8.715 -8.306 7.345 1.00 0.32 C ATOM 1180 CG PHE A 82 -9.794 -8.492 6.310 1.00 0.36 C ATOM 1181 CD1 PHE A 82 -11.087 -8.799 6.697 1.00 0.46 C ATOM 1182 CD2 PHE A 82 -9.522 -8.352 4.954 1.00 0.34 C ATOM 1183 CE1 PHE A 82 -12.085 -8.962 5.757 1.00 0.52 C ATOM 1184 CE2 PHE A 82 -10.515 -8.515 4.012 1.00 0.40 C ATOM 1185 CZ PHE A 82 -11.797 -8.821 4.412 1.00 0.49 C ATOM 0 H PHE A 82 -7.428 -7.310 5.553 1.00 0.20 H new ATOM 0 HA PHE A 82 -9.041 -6.197 7.621 1.00 0.25 H new ATOM 0 HB2 PHE A 82 -7.880 -8.967 7.112 1.00 0.32 H new ATOM 0 HB3 PHE A 82 -9.100 -8.609 8.319 1.00 0.32 H new ATOM 0 HD1 PHE A 82 -11.318 -8.912 7.746 1.00 0.46 H new ATOM 0 HD2 PHE A 82 -8.519 -8.112 4.634 1.00 0.34 H new ATOM 0 HE1 PHE A 82 -13.090 -9.200 6.072 1.00 0.52 H new ATOM 0 HE2 PHE A 82 -10.288 -8.403 2.962 1.00 0.40 H new ATOM 0 HZ PHE A 82 -12.576 -8.951 3.676 1.00 0.49 H new ATOM 1195 N ASP A 83 -5.942 -6.856 8.315 1.00 0.23 N ATOM 1196 CA ASP A 83 -4.905 -6.673 9.327 1.00 0.25 C ATOM 1197 C ASP A 83 -4.370 -5.244 9.292 1.00 0.24 C ATOM 1198 O ASP A 83 -3.990 -4.677 10.316 1.00 0.38 O ATOM 1199 CB ASP A 83 -3.758 -7.656 9.103 1.00 0.29 C ATOM 1200 CG ASP A 83 -2.742 -7.622 10.227 1.00 0.34 C ATOM 1201 OD1 ASP A 83 -3.002 -8.217 11.288 1.00 0.48 O ATOM 1202 OD2 ASP A 83 -1.678 -6.994 10.053 1.00 0.47 O ATOM 0 H ASP A 83 -5.589 -7.105 7.391 1.00 0.23 H new ATOM 0 HA ASP A 83 -5.349 -6.863 10.304 1.00 0.25 H new ATOM 0 HB2 ASP A 83 -4.160 -8.665 9.011 1.00 0.29 H new ATOM 0 HB3 ASP A 83 -3.262 -7.423 8.161 1.00 0.29 H new ATOM 1207 N HIS A 84 -4.353 -4.668 8.099 1.00 0.14 N ATOM 1208 CA HIS A 84 -3.877 -3.308 7.894 1.00 0.12 C ATOM 1209 C HIS A 84 -4.979 -2.496 7.227 1.00 0.11 C ATOM 1210 O HIS A 84 -5.014 -2.363 6.006 1.00 0.14 O ATOM 1211 CB HIS A 84 -2.613 -3.307 7.030 1.00 0.14 C ATOM 1212 CG HIS A 84 -1.429 -3.939 7.696 1.00 0.19 C ATOM 1213 ND1 HIS A 84 -0.503 -3.230 8.430 1.00 0.22 N ATOM 1214 CD2 HIS A 84 -1.032 -5.229 7.741 1.00 0.25 C ATOM 1215 CE1 HIS A 84 0.411 -4.059 8.896 1.00 0.27 C ATOM 1216 NE2 HIS A 84 0.116 -5.280 8.494 1.00 0.29 N ATOM 0 H HIS A 84 -4.669 -5.130 7.246 1.00 0.14 H new ATOM 0 HA HIS A 84 -3.626 -2.861 8.856 1.00 0.12 H new ATOM 0 HB2 HIS A 84 -2.820 -3.834 6.099 1.00 0.14 H new ATOM 0 HB3 HIS A 84 -2.365 -2.279 6.766 1.00 0.14 H new ATOM 0 HD2 HIS A 84 -1.526 -6.067 7.271 1.00 0.25 H new ATOM 0 HE1 HIS A 84 1.259 -3.784 9.505 1.00 0.27 H new ATOM 0 HE2 HIS A 84 0.651 -6.122 8.707 1.00 0.29 H new ATOM 1225 N PRO A 85 -5.891 -1.941 8.034 1.00 0.10 N ATOM 1226 CA PRO A 85 -7.157 -1.406 7.546 1.00 0.09 C ATOM 1227 C PRO A 85 -7.110 0.038 7.053 1.00 0.08 C ATOM 1228 O PRO A 85 -8.148 0.591 6.706 1.00 0.09 O ATOM 1229 CB PRO A 85 -8.043 -1.509 8.783 1.00 0.12 C ATOM 1230 CG PRO A 85 -7.113 -1.266 9.924 1.00 0.14 C ATOM 1231 CD PRO A 85 -5.768 -1.800 9.498 1.00 0.13 C ATOM 0 HA PRO A 85 -7.497 -1.953 6.666 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.845 -0.772 8.760 1.00 0.12 H new ATOM 0 HB3 PRO A 85 -8.513 -2.490 8.855 1.00 0.12 H new ATOM 0 HG2 PRO A 85 -7.053 -0.203 10.156 1.00 0.14 H new ATOM 0 HG3 PRO A 85 -7.463 -1.770 10.825 1.00 0.14 H new ATOM 0 HD2 PRO A 85 -4.963 -1.116 9.768 1.00 0.13 H new ATOM 0 HD3 PRO A 85 -5.548 -2.755 9.975 1.00 0.13 H new ATOM 1239 N THR A 86 -5.944 0.663 7.008 1.00 0.07 N ATOM 1240 CA THR A 86 -5.858 2.026 6.502 1.00 0.07 C ATOM 1241 C THR A 86 -4.706 2.171 5.505 1.00 0.07 C ATOM 1242 O THR A 86 -3.772 1.369 5.530 1.00 0.07 O ATOM 1243 CB THR A 86 -5.659 3.043 7.640 1.00 0.08 C ATOM 1244 OG1 THR A 86 -4.381 2.842 8.257 1.00 0.09 O ATOM 1245 CG2 THR A 86 -6.754 2.932 8.691 1.00 0.09 C ATOM 0 H THR A 86 -5.058 0.258 7.310 1.00 0.07 H new ATOM 0 HA THR A 86 -6.804 2.233 6.002 1.00 0.07 H new ATOM 0 HB THR A 86 -5.708 4.041 7.204 1.00 0.08 H new ATOM 0 HG1 THR A 86 -4.324 3.380 9.074 1.00 0.09 H new ATOM 0 HG21 THR A 86 -6.579 3.666 9.478 1.00 0.09 H new ATOM 0 HG22 THR A 86 -7.723 3.120 8.228 1.00 0.09 H new ATOM 0 HG23 THR A 86 -6.746 1.930 9.121 1.00 0.09 H new ATOM 1253 N PRO A 87 -4.760 3.156 4.581 1.00 0.08 N ATOM 1254 CA PRO A 87 -3.644 3.422 3.659 1.00 0.09 C ATOM 1255 C PRO A 87 -2.336 3.660 4.405 1.00 0.09 C ATOM 1256 O PRO A 87 -1.254 3.343 3.907 1.00 0.11 O ATOM 1257 CB PRO A 87 -4.090 4.667 2.890 1.00 0.09 C ATOM 1258 CG PRO A 87 -5.578 4.645 2.980 1.00 0.09 C ATOM 1259 CD PRO A 87 -5.909 4.039 4.320 1.00 0.08 C ATOM 0 HA PRO A 87 -3.439 2.577 3.002 1.00 0.09 H new ATOM 0 HB2 PRO A 87 -3.679 5.575 3.331 1.00 0.09 H new ATOM 0 HB3 PRO A 87 -3.754 4.635 1.854 1.00 0.09 H new ATOM 0 HG2 PRO A 87 -5.988 5.651 2.896 1.00 0.09 H new ATOM 0 HG3 PRO A 87 -6.008 4.057 2.170 1.00 0.09 H new ATOM 0 HD2 PRO A 87 -6.015 4.801 5.092 1.00 0.08 H new ATOM 0 HD3 PRO A 87 -6.846 3.483 4.290 1.00 0.08 H new ATOM 1267 N HIS A 88 -2.452 4.209 5.609 1.00 0.09 N ATOM 1268 CA HIS A 88 -1.327 4.314 6.525 1.00 0.09 C ATOM 1269 C HIS A 88 -0.824 2.914 6.869 1.00 0.08 C ATOM 1270 O HIS A 88 0.353 2.613 6.718 1.00 0.09 O ATOM 1271 CB HIS A 88 -1.772 5.059 7.791 1.00 0.12 C ATOM 1272 CG HIS A 88 -0.705 5.242 8.828 1.00 0.19 C ATOM 1273 ND1 HIS A 88 0.465 5.937 8.605 1.00 0.28 N ATOM 1274 CD2 HIS A 88 -0.647 4.818 10.110 1.00 0.23 C ATOM 1275 CE1 HIS A 88 1.195 5.931 9.704 1.00 0.33 C ATOM 1276 NE2 HIS A 88 0.542 5.258 10.631 1.00 0.30 N ATOM 0 H HIS A 88 -3.324 4.591 5.974 1.00 0.09 H new ATOM 0 HA HIS A 88 -0.514 4.872 6.060 1.00 0.09 H new ATOM 0 HB2 HIS A 88 -2.149 6.040 7.503 1.00 0.12 H new ATOM 0 HB3 HIS A 88 -2.604 4.517 8.240 1.00 0.12 H new ATOM 0 HD2 HIS A 88 -1.398 4.240 10.628 1.00 0.23 H new ATOM 0 HE1 HIS A 88 2.162 6.397 9.824 1.00 0.33 H new ATOM 0 HE2 HIS A 88 0.869 5.092 11.583 1.00 0.30 H new ATOM 1285 N ALA A 89 -1.752 2.069 7.297 1.00 0.09 N ATOM 1286 CA ALA A 89 -1.466 0.689 7.689 1.00 0.10 C ATOM 1287 C ALA A 89 -0.741 -0.113 6.613 1.00 0.09 C ATOM 1288 O ALA A 89 0.342 -0.641 6.856 1.00 0.10 O ATOM 1289 CB ALA A 89 -2.760 -0.013 8.021 1.00 0.12 C ATOM 0 H ALA A 89 -2.736 2.322 7.384 1.00 0.09 H new ATOM 0 HA ALA A 89 -0.804 0.744 8.553 1.00 0.10 H new ATOM 0 HB1 ALA A 89 -2.551 -1.042 8.314 1.00 0.12 H new ATOM 0 HB2 ALA A 89 -3.254 0.505 8.843 1.00 0.12 H new ATOM 0 HB3 ALA A 89 -3.411 -0.010 7.146 1.00 0.12 H new ATOM 1295 N LEU A 90 -1.369 -0.264 5.449 1.00 0.10 N ATOM 1296 CA LEU A 90 -0.758 -0.982 4.333 1.00 0.11 C ATOM 1297 C LEU A 90 0.632 -0.445 4.026 1.00 0.11 C ATOM 1298 O LEU A 90 1.567 -1.214 3.786 1.00 0.12 O ATOM 1299 CB LEU A 90 -1.634 -0.868 3.091 1.00 0.13 C ATOM 1300 CG LEU A 90 -2.851 -1.769 3.025 1.00 0.25 C ATOM 1301 CD1 LEU A 90 -3.457 -1.685 1.644 1.00 0.73 C ATOM 1302 CD2 LEU A 90 -2.538 -3.202 3.386 1.00 0.68 C ATOM 0 H LEU A 90 -2.301 0.101 5.254 1.00 0.10 H new ATOM 0 HA LEU A 90 -0.668 -2.029 4.621 1.00 0.11 H new ATOM 0 HB2 LEU A 90 -1.972 0.165 3.008 1.00 0.13 H new ATOM 0 HB3 LEU A 90 -1.013 -1.072 2.218 1.00 0.13 H new ATOM 0 HG LEU A 90 -3.567 -1.418 3.768 1.00 0.25 H new ATOM 0 HD11 LEU A 90 -4.333 -2.331 1.591 1.00 0.73 H new ATOM 0 HD12 LEU A 90 -3.752 -0.656 1.438 1.00 0.73 H new ATOM 0 HD13 LEU A 90 -2.724 -2.007 0.905 1.00 0.73 H new ATOM 0 HD21 LEU A 90 -3.447 -3.800 3.321 1.00 0.68 H new ATOM 0 HD22 LEU A 90 -1.794 -3.597 2.695 1.00 0.68 H new ATOM 0 HD23 LEU A 90 -2.147 -3.244 4.403 1.00 0.68 H new ATOM 1314 N THR A 91 0.756 0.873 4.039 1.00 0.11 N ATOM 1315 CA THR A 91 2.041 1.525 3.875 1.00 0.12 C ATOM 1316 C THR A 91 3.020 1.045 4.937 1.00 0.12 C ATOM 1317 O THR A 91 4.143 0.655 4.625 1.00 0.13 O ATOM 1318 CB THR A 91 1.881 3.058 3.967 1.00 0.12 C ATOM 1319 OG1 THR A 91 1.236 3.557 2.792 1.00 0.13 O ATOM 1320 CG2 THR A 91 3.214 3.759 4.180 1.00 0.13 C ATOM 0 H THR A 91 -0.027 1.515 4.163 1.00 0.11 H new ATOM 0 HA THR A 91 2.433 1.267 2.891 1.00 0.12 H new ATOM 0 HB THR A 91 1.260 3.273 4.837 1.00 0.12 H new ATOM 0 HG1 THR A 91 0.267 3.582 2.936 1.00 0.13 H new ATOM 0 HG21 THR A 91 3.054 4.836 4.239 1.00 0.13 H new ATOM 0 HG22 THR A 91 3.665 3.408 5.108 1.00 0.13 H new ATOM 0 HG23 THR A 91 3.880 3.536 3.346 1.00 0.13 H new ATOM 1328 N GLN A 92 2.569 1.058 6.183 1.00 0.11 N ATOM 1329 CA GLN A 92 3.367 0.589 7.303 1.00 0.12 C ATOM 1330 C GLN A 92 3.886 -0.824 7.055 1.00 0.13 C ATOM 1331 O GLN A 92 5.024 -1.140 7.386 1.00 0.16 O ATOM 1332 CB GLN A 92 2.535 0.621 8.585 1.00 0.12 C ATOM 1333 CG GLN A 92 2.106 2.015 9.002 1.00 0.16 C ATOM 1334 CD GLN A 92 1.594 2.055 10.424 1.00 0.47 C ATOM 1335 OE1 GLN A 92 0.403 1.866 10.674 1.00 1.42 O ATOM 1336 NE2 GLN A 92 2.487 2.304 11.364 1.00 1.06 N ATOM 0 H GLN A 92 1.642 1.393 6.444 1.00 0.11 H new ATOM 0 HA GLN A 92 4.225 1.252 7.411 1.00 0.12 H new ATOM 0 HB2 GLN A 92 1.647 0.004 8.446 1.00 0.12 H new ATOM 0 HB3 GLN A 92 3.112 0.172 9.393 1.00 0.12 H new ATOM 0 HG2 GLN A 92 2.950 2.698 8.902 1.00 0.16 H new ATOM 0 HG3 GLN A 92 1.327 2.370 8.327 1.00 0.16 H new ATOM 0 HE21 GLN A 92 3.464 2.455 11.112 1.00 1.06 H new ATOM 0 HE22 GLN A 92 2.200 2.346 12.342 1.00 1.06 H new ATOM 1345 N HIS A 93 3.050 -1.659 6.454 1.00 0.14 N ATOM 1346 CA HIS A 93 3.429 -3.032 6.140 1.00 0.17 C ATOM 1347 C HIS A 93 4.628 -3.072 5.194 1.00 0.19 C ATOM 1348 O HIS A 93 5.636 -3.708 5.488 1.00 0.21 O ATOM 1349 CB HIS A 93 2.243 -3.787 5.524 1.00 0.20 C ATOM 1350 CG HIS A 93 2.589 -5.156 5.011 1.00 0.27 C ATOM 1351 ND1 HIS A 93 2.779 -6.246 5.832 1.00 0.31 N ATOM 1352 CD2 HIS A 93 2.793 -5.602 3.747 1.00 0.36 C ATOM 1353 CE1 HIS A 93 3.088 -7.298 5.101 1.00 0.38 C ATOM 1354 NE2 HIS A 93 3.104 -6.936 3.834 1.00 0.41 N ATOM 0 H HIS A 93 2.102 -1.410 6.173 1.00 0.14 H new ATOM 0 HA HIS A 93 3.715 -3.521 7.071 1.00 0.17 H new ATOM 0 HB2 HIS A 93 1.456 -3.879 6.273 1.00 0.20 H new ATOM 0 HB3 HIS A 93 1.835 -3.195 4.704 1.00 0.20 H new ATOM 0 HD2 HIS A 93 2.724 -5.017 2.842 1.00 0.36 H new ATOM 0 HE1 HIS A 93 3.293 -8.289 5.477 1.00 0.38 H new ATOM 0 HE2 HIS A 93 3.314 -7.548 3.046 1.00 0.41 H new ATOM 1363 N LEU A 94 4.522 -2.384 4.068 1.00 0.18 N ATOM 1364 CA LEU A 94 5.549 -2.449 3.029 1.00 0.21 C ATOM 1365 C LEU A 94 6.731 -1.543 3.358 1.00 0.22 C ATOM 1366 O LEU A 94 7.833 -1.746 2.858 1.00 0.31 O ATOM 1367 CB LEU A 94 4.920 -2.050 1.695 1.00 0.19 C ATOM 1368 CG LEU A 94 3.664 -2.851 1.328 1.00 0.21 C ATOM 1369 CD1 LEU A 94 2.834 -2.142 0.283 1.00 0.21 C ATOM 1370 CD2 LEU A 94 4.037 -4.235 0.823 1.00 0.27 C ATOM 0 H LEU A 94 3.736 -1.773 3.846 1.00 0.18 H new ATOM 0 HA LEU A 94 5.933 -3.467 2.969 1.00 0.21 H new ATOM 0 HB2 LEU A 94 4.665 -0.991 1.729 1.00 0.19 H new ATOM 0 HB3 LEU A 94 5.661 -2.175 0.905 1.00 0.19 H new ATOM 0 HG LEU A 94 3.068 -2.944 2.236 1.00 0.21 H new ATOM 0 HD11 LEU A 94 1.954 -2.741 0.050 1.00 0.21 H new ATOM 0 HD12 LEU A 94 2.521 -1.170 0.665 1.00 0.21 H new ATOM 0 HD13 LEU A 94 3.428 -2.003 -0.620 1.00 0.21 H new ATOM 0 HD21 LEU A 94 3.131 -4.786 0.569 1.00 0.27 H new ATOM 0 HD22 LEU A 94 4.666 -4.142 -0.062 1.00 0.27 H new ATOM 0 HD23 LEU A 94 4.582 -4.771 1.600 1.00 0.27 H new ATOM 1382 N HIS A 95 6.506 -0.569 4.227 1.00 0.18 N ATOM 1383 CA HIS A 95 7.575 0.319 4.675 1.00 0.20 C ATOM 1384 C HIS A 95 8.404 -0.412 5.714 1.00 0.26 C ATOM 1385 O HIS A 95 9.591 -0.147 5.892 1.00 0.39 O ATOM 1386 CB HIS A 95 6.998 1.608 5.286 1.00 0.20 C ATOM 1387 CG HIS A 95 8.028 2.658 5.598 1.00 0.25 C ATOM 1388 ND1 HIS A 95 8.623 2.769 6.832 1.00 0.37 N ATOM 1389 CD2 HIS A 95 8.549 3.661 4.842 1.00 0.26 C ATOM 1390 CE1 HIS A 95 9.460 3.784 6.829 1.00 0.43 C ATOM 1391 NE2 HIS A 95 9.435 4.347 5.637 1.00 0.36 N ATOM 0 H HIS A 95 5.594 -0.371 4.638 1.00 0.18 H new ATOM 0 HA HIS A 95 8.193 0.597 3.821 1.00 0.20 H new ATOM 0 HB2 HIS A 95 6.266 2.027 4.596 1.00 0.20 H new ATOM 0 HB3 HIS A 95 6.464 1.355 6.202 1.00 0.20 H new ATOM 0 HD2 HIS A 95 8.311 3.878 3.811 1.00 0.26 H new ATOM 0 HE1 HIS A 95 10.066 4.103 7.664 1.00 0.43 H new ATOM 0 HE2 HIS A 95 9.983 5.158 5.352 1.00 0.36 H new ATOM 1400 N THR A 96 7.758 -1.359 6.373 1.00 0.22 N ATOM 1401 CA THR A 96 8.388 -2.162 7.387 1.00 0.27 C ATOM 1402 C THR A 96 9.067 -3.366 6.741 1.00 0.32 C ATOM 1403 O THR A 96 10.234 -3.648 6.997 1.00 0.40 O ATOM 1404 CB THR A 96 7.328 -2.609 8.424 1.00 0.35 C ATOM 1405 OG1 THR A 96 7.349 -1.742 9.565 1.00 0.62 O ATOM 1406 CG2 THR A 96 7.521 -4.048 8.853 1.00 0.31 C ATOM 0 H THR A 96 6.777 -1.587 6.213 1.00 0.22 H new ATOM 0 HA THR A 96 9.150 -1.578 7.903 1.00 0.27 H new ATOM 0 HB THR A 96 6.353 -2.542 7.941 1.00 0.35 H new ATOM 0 HG1 THR A 96 6.673 -2.035 10.211 1.00 0.62 H new ATOM 0 HG21 THR A 96 6.755 -4.317 9.580 1.00 0.31 H new ATOM 0 HG22 THR A 96 7.441 -4.701 7.984 1.00 0.31 H new ATOM 0 HG23 THR A 96 8.506 -4.164 9.304 1.00 0.31 H new ATOM 1414 N ARG A 97 8.345 -4.040 5.855 1.00 0.34 N ATOM 1415 CA ARG A 97 8.851 -5.235 5.196 1.00 0.45 C ATOM 1416 C ARG A 97 10.044 -4.930 4.319 1.00 0.57 C ATOM 1417 O ARG A 97 10.860 -5.801 4.025 1.00 0.67 O ATOM 1418 CB ARG A 97 7.742 -5.891 4.392 1.00 0.58 C ATOM 1419 CG ARG A 97 6.818 -6.712 5.263 1.00 1.52 C ATOM 1420 CD ARG A 97 7.549 -7.897 5.875 1.00 2.27 C ATOM 1421 NE ARG A 97 6.700 -8.672 6.778 1.00 3.09 N ATOM 1422 CZ ARG A 97 7.149 -9.633 7.583 1.00 3.77 C ATOM 1423 NH1 ARG A 97 8.435 -9.960 7.590 1.00 3.78 N ATOM 1424 NH2 ARG A 97 6.304 -10.277 8.373 1.00 4.68 N ATOM 0 H ARG A 97 7.400 -3.776 5.575 1.00 0.34 H new ATOM 0 HA ARG A 97 9.190 -5.928 5.966 1.00 0.45 H new ATOM 0 HB2 ARG A 97 7.166 -5.123 3.876 1.00 0.58 H new ATOM 0 HB3 ARG A 97 8.180 -6.530 3.625 1.00 0.58 H new ATOM 0 HG2 ARG A 97 6.408 -6.085 6.055 1.00 1.52 H new ATOM 0 HG3 ARG A 97 5.975 -7.068 4.670 1.00 1.52 H new ATOM 0 HD2 ARG A 97 7.914 -8.545 5.079 1.00 2.27 H new ATOM 0 HD3 ARG A 97 8.422 -7.539 6.420 1.00 2.27 H new ATOM 0 HE ARG A 97 5.702 -8.464 6.792 1.00 3.09 H new ATOM 0 HH11 ARG A 97 9.088 -9.474 6.976 1.00 3.78 H new ATOM 0 HH12 ARG A 97 8.770 -10.697 8.210 1.00 3.78 H new ATOM 0 HH21 ARG A 97 5.313 -10.036 8.364 1.00 4.68 H new ATOM 0 HH22 ARG A 97 6.644 -11.014 8.991 1.00 4.68 H new