USER MOD reduce.3.24.130724 H: found=0, std=0, add=627, rem=0, adj=22 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 17 SER OG : rot 180:sc= -0.178 USER MOD Set 1.2: A 20 GLN : amide:sc= -2.02! C(o=-2.2!,f=-2.8!) USER MOD Single : A 7 THR OG1 : rot -29:sc= 0.633 USER MOD Single : A 14 ASN : amide:sc= -0.0134 X(o=-0.013,f=-0.26) USER MOD Single : A 19 GLN :FLIP amide:sc= -0.0142 F(o=-1.3!,f=-0.014) USER MOD Single : A 21 GLN : amide:sc= -2.03! C(o=-2!,f=-4.6!) USER MOD Single : A 22 GLN :FLIP amide:sc= 0 F(o=-0.87,f=0) USER MOD Single : A 23 GLN : amide:sc= -1.74 X(o=-1.7,f=-1.4) USER MOD Single : A 24 THR OG1 : rot 160:sc= 0 USER MOD Single : A 27 THR OG1 : rot 87:sc= 0.129 USER MOD Single : A 33 THR OG1 : rot 70:sc= 0.259 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= -0.47 USER MOD Single : A 49 THR OG1 : rot 171:sc= -1.89! USER MOD Single : A 52 LYS NZ :NH3+ -164:sc= -0.0286 (180deg=-0.251) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc=-0.00619 USER MOD Single : A 66 ASN : amide:sc= -0.125 K(o=-0.12,f=-1.6!) USER MOD Single : A 67 THR OG1 : rot 77:sc= 0.138 USER MOD Single : A 69 THR OG1 : rot 93:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= -0.0115 X(o=-0.011,f=0) USER MOD Single : A 71 ASN : amide:sc= -1.77! C(o=-1.8!,f=-3.3!) USER MOD Single : A 72 THR OG1 : rot -64:sc= 0.304 USER MOD Single : A 84 HIS : no HE2:sc= -0.222 K(o=-0.22,f=-1.1) USER MOD Single : A 86 THR OG1 : rot 180:sc= 0.858 USER MOD Single : A 88 HIS : no HD1:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 91 THR OG1 : rot 89:sc= 1.01 USER MOD Single : A 92 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 93 HIS : no HD1:sc= -0.177 X(o=-0.18,f=-0.24) USER MOD Single : A 95 HIS : no HE2:sc= -0.608 K(o=-0.61,f=-4!) USER MOD Single : A 96 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ALA A 5 9.921 -5.170 -8.194 1.00 0.62 N ATOM 42 CA ALA A 5 9.569 -3.775 -8.014 1.00 0.56 C ATOM 43 C ALA A 5 9.785 -3.380 -6.563 1.00 0.49 C ATOM 44 O ALA A 5 9.576 -2.238 -6.179 1.00 0.45 O ATOM 45 CB ALA A 5 8.137 -3.523 -8.442 1.00 0.59 C ATOM 0 HA ALA A 5 10.212 -3.160 -8.644 1.00 0.56 H new ATOM 0 HB1 ALA A 5 7.894 -2.470 -8.298 1.00 0.59 H new ATOM 0 HB2 ALA A 5 8.021 -3.782 -9.494 1.00 0.59 H new ATOM 0 HB3 ALA A 5 7.465 -4.136 -7.841 1.00 0.59 H new ATOM 51 N ALA A 6 10.232 -4.343 -5.768 1.00 0.50 N ATOM 52 CA ALA A 6 10.600 -4.096 -4.386 1.00 0.46 C ATOM 53 C ALA A 6 11.853 -3.254 -4.336 1.00 0.48 C ATOM 54 O ALA A 6 11.866 -2.182 -3.739 1.00 0.56 O ATOM 55 CB ALA A 6 10.814 -5.414 -3.664 1.00 0.51 C ATOM 0 H ALA A 6 10.348 -5.312 -6.064 1.00 0.50 H new ATOM 0 HA ALA A 6 9.795 -3.556 -3.888 1.00 0.46 H new ATOM 0 HB1 ALA A 6 11.090 -5.220 -2.627 1.00 0.51 H new ATOM 0 HB2 ALA A 6 9.894 -5.998 -3.692 1.00 0.51 H new ATOM 0 HB3 ALA A 6 11.612 -5.972 -4.154 1.00 0.51 H new ATOM 61 N THR A 7 12.913 -3.738 -4.970 1.00 0.52 N ATOM 62 CA THR A 7 14.130 -2.962 -5.108 1.00 0.52 C ATOM 63 C THR A 7 13.921 -1.716 -5.978 1.00 0.50 C ATOM 64 O THR A 7 14.837 -0.911 -6.138 1.00 0.51 O ATOM 65 CB THR A 7 15.272 -3.830 -5.676 1.00 0.61 C ATOM 66 OG1 THR A 7 16.495 -3.083 -5.743 1.00 0.64 O ATOM 67 CG2 THR A 7 14.923 -4.368 -7.054 1.00 0.69 C ATOM 0 H THR A 7 12.951 -4.664 -5.395 1.00 0.52 H new ATOM 0 HA THR A 7 14.409 -2.623 -4.110 1.00 0.52 H new ATOM 0 HB THR A 7 15.408 -4.674 -4.999 1.00 0.61 H new ATOM 0 HG1 THR A 7 16.291 -2.132 -5.865 1.00 0.64 H new ATOM 0 HG21 THR A 7 15.748 -4.975 -7.427 1.00 0.69 H new ATOM 0 HG22 THR A 7 14.023 -4.979 -6.989 1.00 0.69 H new ATOM 0 HG23 THR A 7 14.748 -3.536 -7.736 1.00 0.69 H new ATOM 75 N ASP A 8 12.717 -1.537 -6.521 1.00 0.49 N ATOM 76 CA ASP A 8 12.382 -0.314 -7.235 1.00 0.48 C ATOM 77 C ASP A 8 11.622 0.600 -6.311 1.00 0.40 C ATOM 78 O ASP A 8 11.718 1.821 -6.381 1.00 0.40 O ATOM 79 CB ASP A 8 11.493 -0.583 -8.431 1.00 0.54 C ATOM 80 CG ASP A 8 12.224 -0.480 -9.754 1.00 0.64 C ATOM 81 OD1 ASP A 8 13.016 -1.386 -10.078 1.00 0.75 O ATOM 82 OD2 ASP A 8 11.999 0.508 -10.489 1.00 0.73 O ATOM 0 H ASP A 8 11.963 -2.223 -6.478 1.00 0.49 H new ATOM 0 HA ASP A 8 13.316 0.132 -7.576 1.00 0.48 H new ATOM 0 HB2 ASP A 8 11.062 -1.580 -8.338 1.00 0.54 H new ATOM 0 HB3 ASP A 8 10.664 0.124 -8.426 1.00 0.54 H new ATOM 87 N LEU A 9 10.824 -0.012 -5.464 1.00 0.36 N ATOM 88 CA LEU A 9 10.061 0.716 -4.488 1.00 0.30 C ATOM 89 C LEU A 9 10.993 1.298 -3.461 1.00 0.28 C ATOM 90 O LEU A 9 11.022 2.501 -3.220 1.00 0.26 O ATOM 91 CB LEU A 9 9.093 -0.189 -3.765 1.00 0.29 C ATOM 92 CG LEU A 9 8.477 0.463 -2.539 1.00 0.25 C ATOM 93 CD1 LEU A 9 7.460 1.512 -2.951 1.00 0.24 C ATOM 94 CD2 LEU A 9 7.891 -0.588 -1.625 1.00 0.26 C ATOM 0 H LEU A 9 10.690 -1.023 -5.436 1.00 0.36 H new ATOM 0 HA LEU A 9 9.508 1.496 -5.011 1.00 0.30 H new ATOM 0 HB2 LEU A 9 8.299 -0.485 -4.451 1.00 0.29 H new ATOM 0 HB3 LEU A 9 9.610 -1.100 -3.464 1.00 0.29 H new ATOM 0 HG LEU A 9 9.254 0.979 -1.975 1.00 0.25 H new ATOM 0 HD11 LEU A 9 7.028 1.969 -2.061 1.00 0.24 H new ATOM 0 HD12 LEU A 9 7.951 2.278 -3.551 1.00 0.24 H new ATOM 0 HD13 LEU A 9 6.670 1.042 -3.537 1.00 0.24 H new ATOM 0 HD21 LEU A 9 7.453 -0.107 -0.751 1.00 0.26 H new ATOM 0 HD22 LEU A 9 7.120 -1.144 -2.158 1.00 0.26 H new ATOM 0 HD23 LEU A 9 8.677 -1.273 -1.307 1.00 0.26 H new ATOM 106 N ALA A 10 11.762 0.401 -2.870 1.00 0.31 N ATOM 107 CA ALA A 10 12.801 0.772 -1.918 1.00 0.32 C ATOM 108 C ALA A 10 13.867 1.630 -2.592 1.00 0.35 C ATOM 109 O ALA A 10 14.824 2.055 -1.954 1.00 0.39 O ATOM 110 CB ALA A 10 13.414 -0.473 -1.293 1.00 0.42 C ATOM 0 H ALA A 10 11.687 -0.603 -3.034 1.00 0.31 H new ATOM 0 HA ALA A 10 12.349 1.365 -1.123 1.00 0.32 H new ATOM 0 HB1 ALA A 10 14.189 -0.181 -0.584 1.00 0.42 H new ATOM 0 HB2 ALA A 10 12.640 -1.038 -0.773 1.00 0.42 H new ATOM 0 HB3 ALA A 10 13.853 -1.094 -2.074 1.00 0.42 H new ATOM 116 N ALA A 11 13.676 1.892 -3.882 1.00 0.36 N ATOM 117 CA ALA A 11 14.502 2.822 -4.614 1.00 0.41 C ATOM 118 C ALA A 11 13.942 4.228 -4.460 1.00 0.39 C ATOM 119 O ALA A 11 14.701 5.183 -4.312 1.00 0.44 O ATOM 120 CB ALA A 11 14.569 2.432 -6.072 1.00 0.51 C ATOM 0 H ALA A 11 12.941 1.460 -4.442 1.00 0.36 H new ATOM 0 HA ALA A 11 15.514 2.797 -4.211 1.00 0.41 H new ATOM 0 HB1 ALA A 11 15.196 3.143 -6.610 1.00 0.51 H new ATOM 0 HB2 ALA A 11 14.995 1.433 -6.162 1.00 0.51 H new ATOM 0 HB3 ALA A 11 13.565 2.439 -6.497 1.00 0.51 H new ATOM 126 N ARG A 12 12.605 4.360 -4.473 1.00 0.36 N ATOM 127 CA ARG A 12 11.964 5.634 -4.172 1.00 0.41 C ATOM 128 C ARG A 12 12.274 6.030 -2.741 1.00 0.34 C ATOM 129 O ARG A 12 12.390 7.206 -2.407 1.00 0.38 O ATOM 130 CB ARG A 12 10.446 5.511 -4.304 1.00 0.54 C ATOM 131 CG ARG A 12 9.888 5.625 -5.704 1.00 0.68 C ATOM 132 CD ARG A 12 9.920 4.298 -6.427 1.00 0.64 C ATOM 133 NE ARG A 12 8.806 4.170 -7.368 1.00 1.29 N ATOM 134 CZ ARG A 12 8.434 3.023 -7.938 1.00 1.49 C ATOM 135 NH1 ARG A 12 9.126 1.917 -7.715 1.00 1.30 N ATOM 136 NH2 ARG A 12 7.379 2.987 -8.742 1.00 2.35 N ATOM 0 H ARG A 12 11.958 3.601 -4.688 1.00 0.36 H new ATOM 0 HA ARG A 12 12.339 6.380 -4.872 1.00 0.41 H new ATOM 0 HB2 ARG A 12 10.143 4.549 -3.891 1.00 0.54 H new ATOM 0 HB3 ARG A 12 9.985 6.282 -3.687 1.00 0.54 H new ATOM 0 HG2 ARG A 12 8.862 5.990 -5.658 1.00 0.68 H new ATOM 0 HG3 ARG A 12 10.463 6.360 -6.267 1.00 0.68 H new ATOM 0 HD2 ARG A 12 10.864 4.198 -6.964 1.00 0.64 H new ATOM 0 HD3 ARG A 12 9.879 3.486 -5.701 1.00 0.64 H new ATOM 0 HE ARG A 12 8.281 5.012 -7.603 1.00 1.29 H new ATOM 0 HH11 ARG A 12 9.944 1.941 -7.107 1.00 1.30 H new ATOM 0 HH12 ARG A 12 8.841 1.040 -8.151 1.00 1.30 H new ATOM 0 HH21 ARG A 12 6.849 3.839 -8.926 1.00 2.35 H new ATOM 0 HH22 ARG A 12 7.098 2.108 -9.176 1.00 2.35 H new ATOM 150 N LEU A 13 12.391 5.012 -1.909 1.00 0.29 N ATOM 151 CA LEU A 13 12.575 5.183 -0.479 1.00 0.28 C ATOM 152 C LEU A 13 14.029 5.434 -0.164 1.00 0.31 C ATOM 153 O LEU A 13 14.368 6.155 0.770 1.00 0.33 O ATOM 154 CB LEU A 13 12.094 3.930 0.247 1.00 0.27 C ATOM 155 CG LEU A 13 10.574 3.794 0.435 1.00 0.27 C ATOM 156 CD1 LEU A 13 9.821 4.111 -0.836 1.00 0.74 C ATOM 157 CD2 LEU A 13 10.227 2.404 0.923 1.00 0.70 C ATOM 0 H LEU A 13 12.361 4.037 -2.208 1.00 0.29 H new ATOM 0 HA LEU A 13 11.994 6.043 -0.145 1.00 0.28 H new ATOM 0 HB2 LEU A 13 12.450 3.058 -0.302 1.00 0.27 H new ATOM 0 HB3 LEU A 13 12.564 3.902 1.230 1.00 0.27 H new ATOM 0 HG LEU A 13 10.268 4.521 1.187 1.00 0.27 H new ATOM 0 HD11 LEU A 13 8.751 4.003 -0.661 1.00 0.74 H new ATOM 0 HD12 LEU A 13 10.038 5.135 -1.142 1.00 0.74 H new ATOM 0 HD13 LEU A 13 10.131 3.424 -1.623 1.00 0.74 H new ATOM 0 HD21 LEU A 13 9.148 2.322 1.052 1.00 0.70 H new ATOM 0 HD22 LEU A 13 10.562 1.668 0.192 1.00 0.70 H new ATOM 0 HD23 LEU A 13 10.721 2.219 1.877 1.00 0.70 H new ATOM 169 N ASN A 14 14.872 4.798 -0.939 1.00 0.35 N ATOM 170 CA ASN A 14 16.315 4.949 -0.840 1.00 0.41 C ATOM 171 C ASN A 14 16.733 6.410 -0.900 1.00 0.43 C ATOM 172 O ASN A 14 16.381 7.134 -1.835 1.00 0.84 O ATOM 173 CB ASN A 14 16.947 4.165 -1.980 1.00 0.52 C ATOM 174 CG ASN A 14 17.909 3.095 -1.510 1.00 0.81 C ATOM 175 OD1 ASN A 14 18.650 3.283 -0.546 1.00 1.39 O ATOM 176 ND2 ASN A 14 17.868 1.943 -2.165 1.00 0.65 N ATOM 0 H ASN A 14 14.578 4.150 -1.669 1.00 0.35 H new ATOM 0 HA ASN A 14 16.654 4.566 0.122 1.00 0.41 H new ATOM 0 HB2 ASN A 14 16.159 3.700 -2.573 1.00 0.52 H new ATOM 0 HB3 ASN A 14 17.475 4.855 -2.637 1.00 0.52 H new ATOM 0 HD21 ASN A 14 18.466 1.170 -1.874 1.00 0.65 H new ATOM 0 HD22 ASN A 14 17.238 1.830 -2.959 1.00 0.65 H new ATOM 183 N GLY A 15 17.476 6.832 0.111 1.00 0.48 N ATOM 184 CA GLY A 15 17.912 8.210 0.196 1.00 0.49 C ATOM 185 C GLY A 15 16.960 9.069 1.003 1.00 0.46 C ATOM 186 O GLY A 15 17.281 10.205 1.353 1.00 0.56 O ATOM 0 H GLY A 15 17.787 6.239 0.880 1.00 0.48 H new ATOM 0 HA2 GLY A 15 18.903 8.247 0.649 1.00 0.49 H new ATOM 0 HA3 GLY A 15 18.005 8.621 -0.809 1.00 0.49 H new ATOM 190 N LEU A 16 15.787 8.530 1.303 1.00 0.38 N ATOM 191 CA LEU A 16 14.764 9.282 2.011 1.00 0.35 C ATOM 192 C LEU A 16 14.701 8.903 3.481 1.00 0.35 C ATOM 193 O LEU A 16 15.244 7.881 3.903 1.00 0.37 O ATOM 194 CB LEU A 16 13.390 9.062 1.369 1.00 0.32 C ATOM 195 CG LEU A 16 13.083 9.920 0.147 1.00 0.35 C ATOM 196 CD1 LEU A 16 13.252 11.376 0.505 1.00 0.94 C ATOM 197 CD2 LEU A 16 13.970 9.550 -1.031 1.00 0.82 C ATOM 0 H LEU A 16 15.521 7.574 1.067 1.00 0.38 H new ATOM 0 HA LEU A 16 15.035 10.335 1.940 1.00 0.35 H new ATOM 0 HB2 LEU A 16 13.307 8.013 1.083 1.00 0.32 H new ATOM 0 HB3 LEU A 16 12.624 9.248 2.122 1.00 0.32 H new ATOM 0 HG LEU A 16 12.052 9.738 -0.157 1.00 0.35 H new ATOM 0 HD11 LEU A 16 13.033 11.993 -0.367 1.00 0.94 H new ATOM 0 HD12 LEU A 16 12.567 11.634 1.313 1.00 0.94 H new ATOM 0 HD13 LEU A 16 14.278 11.555 0.828 1.00 0.94 H new ATOM 0 HD21 LEU A 16 13.724 10.182 -1.884 1.00 0.82 H new ATOM 0 HD22 LEU A 16 15.015 9.698 -0.760 1.00 0.82 H new ATOM 0 HD23 LEU A 16 13.808 8.505 -1.294 1.00 0.82 H new ATOM 209 N SER A 17 14.033 9.749 4.248 1.00 0.35 N ATOM 210 CA SER A 17 13.800 9.509 5.659 1.00 0.37 C ATOM 211 C SER A 17 12.601 8.591 5.822 1.00 0.33 C ATOM 212 O SER A 17 11.786 8.496 4.911 1.00 0.31 O ATOM 213 CB SER A 17 13.555 10.846 6.359 1.00 0.39 C ATOM 214 OG SER A 17 12.411 11.497 5.833 1.00 1.08 O ATOM 0 H SER A 17 13.636 10.624 3.906 1.00 0.35 H new ATOM 0 HA SER A 17 14.669 9.029 6.108 1.00 0.37 H new ATOM 0 HB2 SER A 17 13.423 10.681 7.428 1.00 0.39 H new ATOM 0 HB3 SER A 17 14.428 11.487 6.240 1.00 0.39 H new ATOM 0 HG SER A 17 12.276 12.349 6.299 1.00 1.08 H new ATOM 220 N PRO A 18 12.477 7.904 6.964 1.00 0.36 N ATOM 221 CA PRO A 18 11.410 6.920 7.193 1.00 0.35 C ATOM 222 C PRO A 18 10.028 7.436 6.789 1.00 0.31 C ATOM 223 O PRO A 18 9.274 6.739 6.109 1.00 0.29 O ATOM 224 CB PRO A 18 11.496 6.678 8.697 1.00 0.39 C ATOM 225 CG PRO A 18 12.938 6.887 9.005 1.00 0.42 C ATOM 226 CD PRO A 18 13.370 8.024 8.131 1.00 0.45 C ATOM 0 HA PRO A 18 11.538 6.019 6.592 1.00 0.35 H new ATOM 0 HB2 PRO A 18 10.863 7.371 9.251 1.00 0.39 H new ATOM 0 HB3 PRO A 18 11.172 5.671 8.960 1.00 0.39 H new ATOM 0 HG2 PRO A 18 13.084 7.124 10.059 1.00 0.42 H new ATOM 0 HG3 PRO A 18 13.519 5.988 8.797 1.00 0.42 H new ATOM 0 HD2 PRO A 18 13.253 8.985 8.632 1.00 0.45 H new ATOM 0 HD3 PRO A 18 14.419 7.939 7.847 1.00 0.45 H new ATOM 234 N GLN A 19 9.734 8.674 7.161 1.00 0.32 N ATOM 235 CA GLN A 19 8.448 9.290 6.853 1.00 0.32 C ATOM 236 C GLN A 19 8.339 9.648 5.370 1.00 0.29 C ATOM 237 O GLN A 19 7.255 9.602 4.799 1.00 0.28 O ATOM 238 CB GLN A 19 8.236 10.531 7.705 1.00 0.36 C ATOM 239 CG GLN A 19 6.834 11.077 7.574 1.00 0.71 C ATOM 240 CD GLN A 19 6.646 12.421 8.252 1.00 1.28 C ATOM 241 OE1 GLN A 19 7.695 13.226 8.294 1.00 2.00 O flip ATOM 242 NE2 GLN A 19 5.557 12.736 8.734 1.00 2.04 N flip ATOM 0 H GLN A 19 10.373 9.276 7.680 1.00 0.32 H new ATOM 0 HA GLN A 19 7.670 8.562 7.083 1.00 0.32 H new ATOM 0 HB2 GLN A 19 8.435 10.292 8.750 1.00 0.36 H new ATOM 0 HB3 GLN A 19 8.952 11.298 7.412 1.00 0.36 H new ATOM 0 HG2 GLN A 19 6.587 11.174 6.517 1.00 0.71 H new ATOM 0 HG3 GLN A 19 6.132 10.361 8.001 1.00 0.71 H new ATOM 0 HE21 GLN A 19 4.770 12.089 8.683 1.00 2.04 H new ATOM 0 HE22 GLN A 19 5.442 13.644 9.184 1.00 2.04 H new ATOM 251 N GLN A 20 9.460 9.968 4.737 1.00 0.28 N ATOM 252 CA GLN A 20 9.462 10.273 3.308 1.00 0.27 C ATOM 253 C GLN A 20 9.328 8.986 2.515 1.00 0.24 C ATOM 254 O GLN A 20 8.568 8.902 1.550 1.00 0.23 O ATOM 255 CB GLN A 20 10.738 10.999 2.903 1.00 0.30 C ATOM 256 CG GLN A 20 10.791 12.430 3.406 1.00 0.37 C ATOM 257 CD GLN A 20 11.966 13.218 2.868 1.00 0.95 C ATOM 258 OE1 GLN A 20 11.874 13.855 1.818 1.00 1.78 O ATOM 259 NE2 GLN A 20 13.071 13.194 3.592 1.00 1.68 N ATOM 0 H GLN A 20 10.375 10.024 5.185 1.00 0.28 H new ATOM 0 HA GLN A 20 8.617 10.928 3.094 1.00 0.27 H new ATOM 0 HB2 GLN A 20 11.599 10.452 3.288 1.00 0.30 H new ATOM 0 HB3 GLN A 20 10.821 10.998 1.816 1.00 0.30 H new ATOM 0 HG2 GLN A 20 9.867 12.938 3.130 1.00 0.37 H new ATOM 0 HG3 GLN A 20 10.838 12.422 4.495 1.00 0.37 H new ATOM 0 HE21 GLN A 20 13.103 12.653 4.456 1.00 1.68 H new ATOM 0 HE22 GLN A 20 13.892 13.717 3.287 1.00 1.68 H new ATOM 268 N GLN A 21 10.085 7.987 2.944 1.00 0.24 N ATOM 269 CA GLN A 21 9.960 6.631 2.436 1.00 0.22 C ATOM 270 C GLN A 21 8.527 6.154 2.582 1.00 0.21 C ATOM 271 O GLN A 21 8.015 5.390 1.766 1.00 0.25 O ATOM 272 CB GLN A 21 10.882 5.706 3.234 1.00 0.25 C ATOM 273 CG GLN A 21 12.355 6.036 3.101 1.00 0.28 C ATOM 274 CD GLN A 21 13.216 5.216 4.043 1.00 0.35 C ATOM 275 OE1 GLN A 21 13.456 5.606 5.182 1.00 1.22 O ATOM 276 NE2 GLN A 21 13.687 4.073 3.578 1.00 1.06 N ATOM 0 H GLN A 21 10.806 8.096 3.657 1.00 0.24 H new ATOM 0 HA GLN A 21 10.239 6.615 1.382 1.00 0.22 H new ATOM 0 HB2 GLN A 21 10.604 5.753 4.287 1.00 0.25 H new ATOM 0 HB3 GLN A 21 10.720 4.679 2.907 1.00 0.25 H new ATOM 0 HG2 GLN A 21 12.674 5.858 2.074 1.00 0.28 H new ATOM 0 HG3 GLN A 21 12.507 7.096 3.303 1.00 0.28 H new ATOM 0 HE21 GLN A 21 13.467 3.780 2.626 1.00 1.06 H new ATOM 0 HE22 GLN A 21 14.271 3.483 4.171 1.00 1.06 H new ATOM 285 N GLN A 22 7.895 6.614 3.645 1.00 0.21 N ATOM 286 CA GLN A 22 6.522 6.299 3.928 1.00 0.21 C ATOM 287 C GLN A 22 5.632 6.954 2.895 1.00 0.18 C ATOM 288 O GLN A 22 4.850 6.289 2.239 1.00 0.17 O ATOM 289 CB GLN A 22 6.185 6.827 5.301 1.00 0.27 C ATOM 290 CG GLN A 22 5.271 5.948 6.100 1.00 0.46 C ATOM 291 CD GLN A 22 5.004 6.471 7.498 1.00 0.92 C ATOM 292 OE1 GLN A 22 5.005 7.786 7.653 1.00 1.56 O flip ATOM 293 NE2 GLN A 22 4.784 5.697 8.429 1.00 1.60 N flip ATOM 0 H GLN A 22 8.331 7.222 4.338 1.00 0.21 H new ATOM 0 HA GLN A 22 6.367 5.221 3.896 1.00 0.21 H new ATOM 0 HB2 GLN A 22 7.111 6.969 5.859 1.00 0.27 H new ATOM 0 HB3 GLN A 22 5.723 7.809 5.195 1.00 0.27 H new ATOM 0 HG2 GLN A 22 4.323 5.845 5.571 1.00 0.46 H new ATOM 0 HG3 GLN A 22 5.707 4.951 6.170 1.00 0.46 H new ATOM 0 HE21 GLN A 22 4.792 4.690 8.268 1.00 1.60 H new ATOM 0 HE22 GLN A 22 4.593 6.063 9.362 1.00 1.60 H new ATOM 302 N GLN A 23 5.791 8.266 2.771 1.00 0.19 N ATOM 303 CA GLN A 23 5.057 9.097 1.804 1.00 0.18 C ATOM 304 C GLN A 23 4.894 8.453 0.435 1.00 0.15 C ATOM 305 O GLN A 23 3.824 8.523 -0.154 1.00 0.15 O ATOM 306 CB GLN A 23 5.773 10.407 1.632 1.00 0.20 C ATOM 307 CG GLN A 23 5.718 11.268 2.876 1.00 0.24 C ATOM 308 CD GLN A 23 6.660 12.458 2.838 1.00 0.30 C ATOM 309 OE1 GLN A 23 7.135 12.913 3.878 1.00 1.05 O ATOM 310 NE2 GLN A 23 6.943 12.970 1.651 1.00 1.24 N ATOM 0 H GLN A 23 6.443 8.799 3.346 1.00 0.19 H new ATOM 0 HA GLN A 23 4.056 9.231 2.215 1.00 0.18 H new ATOM 0 HB2 GLN A 23 6.814 10.216 1.372 1.00 0.20 H new ATOM 0 HB3 GLN A 23 5.331 10.952 0.798 1.00 0.20 H new ATOM 0 HG2 GLN A 23 4.698 11.628 3.013 1.00 0.24 H new ATOM 0 HG3 GLN A 23 5.959 10.653 3.743 1.00 0.24 H new ATOM 0 HE21 GLN A 23 6.530 12.566 0.810 1.00 1.24 H new ATOM 0 HE22 GLN A 23 7.574 13.768 1.577 1.00 1.24 H new ATOM 319 N THR A 24 5.955 7.858 -0.078 1.00 0.15 N ATOM 320 CA THR A 24 5.905 7.168 -1.356 1.00 0.14 C ATOM 321 C THR A 24 4.823 6.091 -1.360 1.00 0.12 C ATOM 322 O THR A 24 3.998 6.031 -2.269 1.00 0.12 O ATOM 323 CB THR A 24 7.279 6.554 -1.644 1.00 0.16 C ATOM 324 OG1 THR A 24 8.188 7.573 -2.078 1.00 0.19 O ATOM 325 CG2 THR A 24 7.192 5.445 -2.677 1.00 0.17 C ATOM 0 H THR A 24 6.869 7.838 0.374 1.00 0.15 H new ATOM 0 HA THR A 24 5.653 7.884 -2.138 1.00 0.14 H new ATOM 0 HB THR A 24 7.650 6.111 -0.720 1.00 0.16 H new ATOM 0 HG1 THR A 24 9.110 7.264 -1.954 1.00 0.19 H new ATOM 0 HG21 THR A 24 8.186 5.034 -2.855 1.00 0.17 H new ATOM 0 HG22 THR A 24 6.534 4.657 -2.310 1.00 0.17 H new ATOM 0 HG23 THR A 24 6.793 5.846 -3.609 1.00 0.17 H new ATOM 333 N LEU A 25 4.797 5.278 -0.318 1.00 0.12 N ATOM 334 CA LEU A 25 3.762 4.266 -0.176 1.00 0.11 C ATOM 335 C LEU A 25 2.472 4.951 0.203 1.00 0.11 C ATOM 336 O LEU A 25 1.407 4.628 -0.287 1.00 0.10 O ATOM 337 CB LEU A 25 4.132 3.290 0.917 1.00 0.12 C ATOM 338 CG LEU A 25 5.428 2.528 0.715 1.00 0.14 C ATOM 339 CD1 LEU A 25 6.095 2.307 2.056 1.00 0.32 C ATOM 340 CD2 LEU A 25 5.149 1.203 0.031 1.00 0.39 C ATOM 0 H LEU A 25 5.478 5.298 0.441 1.00 0.12 H new ATOM 0 HA LEU A 25 3.653 3.726 -1.116 1.00 0.11 H new ATOM 0 HB2 LEU A 25 4.197 3.836 1.858 1.00 0.12 H new ATOM 0 HB3 LEU A 25 3.322 2.569 1.023 1.00 0.12 H new ATOM 0 HG LEU A 25 6.097 3.107 0.079 1.00 0.14 H new ATOM 0 HD11 LEU A 25 7.027 1.759 1.913 1.00 0.32 H new ATOM 0 HD12 LEU A 25 6.308 3.270 2.520 1.00 0.32 H new ATOM 0 HD13 LEU A 25 5.432 1.732 2.702 1.00 0.32 H new ATOM 0 HD21 LEU A 25 6.085 0.662 -0.110 1.00 0.39 H new ATOM 0 HD22 LEU A 25 4.476 0.609 0.650 1.00 0.39 H new ATOM 0 HD23 LEU A 25 4.685 1.385 -0.938 1.00 0.39 H new ATOM 352 N ALA A 26 2.602 5.947 1.051 1.00 0.12 N ATOM 353 CA ALA A 26 1.478 6.721 1.536 1.00 0.13 C ATOM 354 C ALA A 26 0.925 7.625 0.434 1.00 0.13 C ATOM 355 O ALA A 26 0.118 8.519 0.677 1.00 0.16 O ATOM 356 CB ALA A 26 1.935 7.523 2.744 1.00 0.16 C ATOM 0 H ALA A 26 3.501 6.247 1.428 1.00 0.12 H new ATOM 0 HA ALA A 26 0.666 6.057 1.833 1.00 0.13 H new ATOM 0 HB1 ALA A 26 1.102 8.114 3.125 1.00 0.16 H new ATOM 0 HB2 ALA A 26 2.283 6.843 3.522 1.00 0.16 H new ATOM 0 HB3 ALA A 26 2.748 8.188 2.453 1.00 0.16 H new ATOM 362 N THR A 27 1.399 7.375 -0.769 1.00 0.12 N ATOM 363 CA THR A 27 0.925 8.015 -1.966 1.00 0.12 C ATOM 364 C THR A 27 0.524 6.935 -2.966 1.00 0.11 C ATOM 365 O THR A 27 -0.553 6.971 -3.540 1.00 0.11 O ATOM 366 CB THR A 27 2.026 8.921 -2.560 1.00 0.15 C ATOM 367 OG1 THR A 27 2.051 10.184 -1.880 1.00 0.20 O ATOM 368 CG2 THR A 27 1.847 9.131 -4.053 1.00 0.15 C ATOM 0 H THR A 27 2.145 6.701 -0.940 1.00 0.12 H new ATOM 0 HA THR A 27 0.063 8.641 -1.737 1.00 0.12 H new ATOM 0 HB THR A 27 2.980 8.414 -2.414 1.00 0.15 H new ATOM 0 HG1 THR A 27 2.620 10.116 -1.085 1.00 0.20 H new ATOM 0 HG21 THR A 27 2.643 9.774 -4.428 1.00 0.15 H new ATOM 0 HG22 THR A 27 1.887 8.169 -4.563 1.00 0.15 H new ATOM 0 HG23 THR A 27 0.882 9.601 -4.241 1.00 0.15 H new ATOM 376 N LEU A 28 1.406 5.957 -3.120 1.00 0.09 N ATOM 377 CA LEU A 28 1.217 4.837 -4.014 1.00 0.09 C ATOM 378 C LEU A 28 0.129 3.902 -3.531 1.00 0.08 C ATOM 379 O LEU A 28 -0.701 3.447 -4.304 1.00 0.08 O ATOM 380 CB LEU A 28 2.513 4.061 -4.114 1.00 0.10 C ATOM 381 CG LEU A 28 2.326 2.600 -4.481 1.00 0.11 C ATOM 382 CD1 LEU A 28 2.416 2.396 -5.978 1.00 0.42 C ATOM 383 CD2 LEU A 28 3.303 1.728 -3.721 1.00 0.49 C ATOM 0 H LEU A 28 2.290 5.925 -2.613 1.00 0.09 H new ATOM 0 HA LEU A 28 0.918 5.233 -4.985 1.00 0.09 H new ATOM 0 HB2 LEU A 28 3.152 4.534 -4.859 1.00 0.10 H new ATOM 0 HB3 LEU A 28 3.037 4.122 -3.160 1.00 0.10 H new ATOM 0 HG LEU A 28 1.323 2.295 -4.184 1.00 0.11 H new ATOM 0 HD11 LEU A 28 2.278 1.340 -6.210 1.00 0.42 H new ATOM 0 HD12 LEU A 28 1.640 2.980 -6.472 1.00 0.42 H new ATOM 0 HD13 LEU A 28 3.395 2.720 -6.331 1.00 0.42 H new ATOM 0 HD21 LEU A 28 3.152 0.685 -3.999 1.00 0.49 H new ATOM 0 HD22 LEU A 28 4.323 2.025 -3.966 1.00 0.49 H new ATOM 0 HD23 LEU A 28 3.139 1.846 -2.650 1.00 0.49 H new ATOM 395 N VAL A 29 0.167 3.601 -2.257 1.00 0.08 N ATOM 396 CA VAL A 29 -0.798 2.710 -1.643 1.00 0.09 C ATOM 397 C VAL A 29 -2.174 3.336 -1.702 1.00 0.08 C ATOM 398 O VAL A 29 -3.197 2.666 -1.864 1.00 0.09 O ATOM 399 CB VAL A 29 -0.420 2.415 -0.181 1.00 0.10 C ATOM 400 CG1 VAL A 29 -1.565 1.740 0.555 1.00 0.11 C ATOM 401 CG2 VAL A 29 0.835 1.561 -0.140 1.00 0.10 C ATOM 0 H VAL A 29 0.868 3.965 -1.611 1.00 0.08 H new ATOM 0 HA VAL A 29 -0.800 1.768 -2.192 1.00 0.09 H new ATOM 0 HB VAL A 29 -0.220 3.358 0.327 1.00 0.10 H new ATOM 0 HG11 VAL A 29 -1.269 1.543 1.586 1.00 0.11 H new ATOM 0 HG12 VAL A 29 -2.438 2.392 0.546 1.00 0.11 H new ATOM 0 HG13 VAL A 29 -1.810 0.799 0.062 1.00 0.11 H new ATOM 0 HG21 VAL A 29 1.100 1.354 0.897 1.00 0.10 H new ATOM 0 HG22 VAL A 29 0.653 0.622 -0.663 1.00 0.10 H new ATOM 0 HG23 VAL A 29 1.653 2.094 -0.624 1.00 0.10 H new ATOM 411 N ALA A 30 -2.178 4.641 -1.597 1.00 0.08 N ATOM 412 CA ALA A 30 -3.389 5.402 -1.707 1.00 0.08 C ATOM 413 C ALA A 30 -3.785 5.545 -3.154 1.00 0.09 C ATOM 414 O ALA A 30 -4.952 5.622 -3.477 1.00 0.10 O ATOM 415 CB ALA A 30 -3.187 6.751 -1.090 1.00 0.08 C ATOM 0 H ALA A 30 -1.342 5.202 -1.433 1.00 0.08 H new ATOM 0 HA ALA A 30 -4.189 4.882 -1.180 1.00 0.08 H new ATOM 0 HB1 ALA A 30 -4.107 7.330 -1.173 1.00 0.08 H new ATOM 0 HB2 ALA A 30 -2.925 6.635 -0.038 1.00 0.08 H new ATOM 0 HB3 ALA A 30 -2.382 7.272 -1.609 1.00 0.08 H new ATOM 421 N ALA A 31 -2.787 5.599 -4.010 1.00 0.08 N ATOM 422 CA ALA A 31 -2.988 5.613 -5.445 1.00 0.09 C ATOM 423 C ALA A 31 -3.614 4.296 -5.856 1.00 0.09 C ATOM 424 O ALA A 31 -4.510 4.234 -6.697 1.00 0.11 O ATOM 425 CB ALA A 31 -1.649 5.830 -6.132 1.00 0.10 C ATOM 0 H ALA A 31 -1.807 5.635 -3.729 1.00 0.08 H new ATOM 0 HA ALA A 31 -3.655 6.423 -5.739 1.00 0.09 H new ATOM 0 HB1 ALA A 31 -1.792 5.842 -7.213 1.00 0.10 H new ATOM 0 HB2 ALA A 31 -1.226 6.782 -5.812 1.00 0.10 H new ATOM 0 HB3 ALA A 31 -0.968 5.022 -5.865 1.00 0.10 H new ATOM 431 N ALA A 32 -3.120 3.252 -5.223 1.00 0.09 N ATOM 432 CA ALA A 32 -3.678 1.923 -5.323 1.00 0.10 C ATOM 433 C ALA A 32 -5.145 1.912 -4.906 1.00 0.09 C ATOM 434 O ALA A 32 -5.999 1.400 -5.629 1.00 0.10 O ATOM 435 CB ALA A 32 -2.868 0.994 -4.443 1.00 0.12 C ATOM 0 H ALA A 32 -2.304 3.307 -4.614 1.00 0.09 H new ATOM 0 HA ALA A 32 -3.632 1.587 -6.359 1.00 0.10 H new ATOM 0 HB1 ALA A 32 -3.276 -0.015 -4.506 1.00 0.12 H new ATOM 0 HB2 ALA A 32 -1.831 0.988 -4.778 1.00 0.12 H new ATOM 0 HB3 ALA A 32 -2.914 1.339 -3.410 1.00 0.12 H new ATOM 441 N THR A 33 -5.446 2.494 -3.748 1.00 0.08 N ATOM 442 CA THR A 33 -6.821 2.518 -3.274 1.00 0.07 C ATOM 443 C THR A 33 -7.630 3.576 -4.030 1.00 0.08 C ATOM 444 O THR A 33 -8.858 3.534 -4.084 1.00 0.10 O ATOM 445 CB THR A 33 -6.895 2.782 -1.762 1.00 0.08 C ATOM 446 OG1 THR A 33 -5.926 1.975 -1.077 1.00 0.09 O ATOM 447 CG2 THR A 33 -8.287 2.462 -1.233 1.00 0.09 C ATOM 0 H THR A 33 -4.769 2.946 -3.133 1.00 0.08 H new ATOM 0 HA THR A 33 -7.250 1.534 -3.465 1.00 0.07 H new ATOM 0 HB THR A 33 -6.682 3.836 -1.584 1.00 0.08 H new ATOM 0 HG1 THR A 33 -5.025 2.304 -1.278 1.00 0.09 H new ATOM 0 HG21 THR A 33 -8.322 2.655 -0.161 1.00 0.09 H new ATOM 0 HG22 THR A 33 -9.021 3.089 -1.738 1.00 0.09 H new ATOM 0 HG23 THR A 33 -8.515 1.413 -1.421 1.00 0.09 H new ATOM 455 N ALA A 34 -6.937 4.524 -4.623 1.00 0.08 N ATOM 456 CA ALA A 34 -7.577 5.490 -5.486 1.00 0.09 C ATOM 457 C ALA A 34 -8.056 4.787 -6.744 1.00 0.11 C ATOM 458 O ALA A 34 -9.091 5.132 -7.311 1.00 0.20 O ATOM 459 CB ALA A 34 -6.620 6.628 -5.812 1.00 0.10 C ATOM 0 H ALA A 34 -5.929 4.646 -4.522 1.00 0.08 H new ATOM 0 HA ALA A 34 -8.438 5.927 -4.979 1.00 0.09 H new ATOM 0 HB1 ALA A 34 -7.118 7.347 -6.463 1.00 0.10 H new ATOM 0 HB2 ALA A 34 -6.316 7.123 -4.890 1.00 0.10 H new ATOM 0 HB3 ALA A 34 -5.740 6.230 -6.317 1.00 0.10 H new ATOM 465 N THR A 35 -7.306 3.765 -7.135 1.00 0.11 N ATOM 466 CA THR A 35 -7.637 2.935 -8.265 1.00 0.12 C ATOM 467 C THR A 35 -8.827 2.028 -7.947 1.00 0.11 C ATOM 468 O THR A 35 -9.806 1.995 -8.694 1.00 0.14 O ATOM 469 CB THR A 35 -6.415 2.079 -8.652 1.00 0.16 C ATOM 470 OG1 THR A 35 -5.636 2.735 -9.663 1.00 0.22 O ATOM 471 CG2 THR A 35 -6.838 0.699 -9.115 1.00 0.17 C ATOM 0 H THR A 35 -6.442 3.493 -6.665 1.00 0.11 H new ATOM 0 HA THR A 35 -7.913 3.579 -9.100 1.00 0.12 H new ATOM 0 HB THR A 35 -5.795 1.959 -7.763 1.00 0.16 H new ATOM 0 HG1 THR A 35 -4.864 2.177 -9.894 1.00 0.22 H new ATOM 0 HG21 THR A 35 -5.955 0.118 -9.381 1.00 0.17 H new ATOM 0 HG22 THR A 35 -7.376 0.195 -8.312 1.00 0.17 H new ATOM 0 HG23 THR A 35 -7.488 0.791 -9.985 1.00 0.17 H new ATOM 479 N VAL A 36 -8.736 1.309 -6.824 1.00 0.10 N ATOM 480 CA VAL A 36 -9.737 0.309 -6.459 1.00 0.11 C ATOM 481 C VAL A 36 -11.139 0.905 -6.423 1.00 0.13 C ATOM 482 O VAL A 36 -12.115 0.247 -6.777 1.00 0.17 O ATOM 483 CB VAL A 36 -9.424 -0.349 -5.094 1.00 0.09 C ATOM 484 CG1 VAL A 36 -8.168 -1.191 -5.148 1.00 0.18 C ATOM 485 CG2 VAL A 36 -9.330 0.674 -3.998 1.00 0.16 C ATOM 0 H VAL A 36 -7.975 1.404 -6.151 1.00 0.10 H new ATOM 0 HA VAL A 36 -9.698 -0.458 -7.233 1.00 0.11 H new ATOM 0 HB VAL A 36 -10.258 -1.013 -4.867 1.00 0.09 H new ATOM 0 HG11 VAL A 36 -7.985 -1.634 -4.169 1.00 0.18 H new ATOM 0 HG12 VAL A 36 -8.292 -1.982 -5.887 1.00 0.18 H new ATOM 0 HG13 VAL A 36 -7.321 -0.564 -5.426 1.00 0.18 H new ATOM 0 HG21 VAL A 36 -9.109 0.176 -3.054 1.00 0.16 H new ATOM 0 HG22 VAL A 36 -8.535 1.383 -4.229 1.00 0.16 H new ATOM 0 HG23 VAL A 36 -10.278 1.206 -3.915 1.00 0.16 H new ATOM 495 N LEU A 37 -11.233 2.157 -6.016 1.00 0.12 N ATOM 496 CA LEU A 37 -12.522 2.814 -5.899 1.00 0.16 C ATOM 497 C LEU A 37 -12.858 3.594 -7.165 1.00 0.25 C ATOM 498 O LEU A 37 -14.001 3.605 -7.614 1.00 0.65 O ATOM 499 CB LEU A 37 -12.507 3.739 -4.691 1.00 0.15 C ATOM 500 CG LEU A 37 -11.875 3.133 -3.444 1.00 0.13 C ATOM 501 CD1 LEU A 37 -11.660 4.202 -2.396 1.00 0.18 C ATOM 502 CD2 LEU A 37 -12.734 1.999 -2.908 1.00 0.15 C ATOM 0 H LEU A 37 -10.435 2.739 -5.761 1.00 0.12 H new ATOM 0 HA LEU A 37 -13.293 2.055 -5.766 1.00 0.16 H new ATOM 0 HB2 LEU A 37 -11.967 4.649 -4.952 1.00 0.15 H new ATOM 0 HB3 LEU A 37 -13.531 4.031 -4.459 1.00 0.15 H new ATOM 0 HG LEU A 37 -10.903 2.717 -3.708 1.00 0.13 H new ATOM 0 HD11 LEU A 37 -11.208 3.757 -1.510 1.00 0.18 H new ATOM 0 HD12 LEU A 37 -10.999 4.973 -2.793 1.00 0.18 H new ATOM 0 HD13 LEU A 37 -12.618 4.648 -2.129 1.00 0.18 H new ATOM 0 HD21 LEU A 37 -12.267 1.578 -2.017 1.00 0.15 H new ATOM 0 HD22 LEU A 37 -13.723 2.381 -2.653 1.00 0.15 H new ATOM 0 HD23 LEU A 37 -12.829 1.224 -3.668 1.00 0.15 H new ATOM 571 N PRO A 42 -4.866 10.068 -4.896 1.00 0.24 N ATOM 572 CA PRO A 42 -4.411 9.586 -3.597 1.00 0.27 C ATOM 573 C PRO A 42 -4.633 10.649 -2.530 1.00 0.40 C ATOM 574 O PRO A 42 -4.619 10.365 -1.336 1.00 0.50 O ATOM 575 CB PRO A 42 -2.913 9.318 -3.801 1.00 0.31 C ATOM 576 CG PRO A 42 -2.667 9.490 -5.266 1.00 0.29 C ATOM 577 CD PRO A 42 -3.747 10.404 -5.766 1.00 0.27 C ATOM 0 HA PRO A 42 -4.949 8.699 -3.262 1.00 0.27 H new ATOM 0 HB2 PRO A 42 -2.308 10.013 -3.218 1.00 0.31 H new ATOM 0 HB3 PRO A 42 -2.647 8.313 -3.475 1.00 0.31 H new ATOM 0 HG2 PRO A 42 -1.681 9.917 -5.448 1.00 0.29 H new ATOM 0 HG3 PRO A 42 -2.699 8.530 -5.782 1.00 0.29 H new ATOM 0 HD2 PRO A 42 -3.465 11.453 -5.678 1.00 0.27 H new ATOM 0 HD3 PRO A 42 -3.979 10.223 -6.815 1.00 0.27 H new ATOM 585 N GLU A 43 -4.838 11.882 -2.990 1.00 0.43 N ATOM 586 CA GLU A 43 -5.196 12.992 -2.120 1.00 0.55 C ATOM 587 C GLU A 43 -6.589 12.764 -1.556 1.00 0.52 C ATOM 588 O GLU A 43 -6.877 13.067 -0.398 1.00 0.61 O ATOM 589 CB GLU A 43 -5.178 14.296 -2.906 1.00 0.68 C ATOM 590 CG GLU A 43 -3.835 14.606 -3.511 1.00 0.69 C ATOM 591 CD GLU A 43 -3.892 15.771 -4.473 1.00 1.18 C ATOM 592 OE1 GLU A 43 -3.816 16.930 -4.015 1.00 1.38 O ATOM 593 OE2 GLU A 43 -4.026 15.534 -5.692 1.00 1.82 O ATOM 0 H GLU A 43 -4.760 12.136 -3.975 1.00 0.43 H new ATOM 0 HA GLU A 43 -4.474 13.054 -1.306 1.00 0.55 H new ATOM 0 HB2 GLU A 43 -5.923 14.245 -3.700 1.00 0.68 H new ATOM 0 HB3 GLU A 43 -5.470 15.114 -2.247 1.00 0.68 H new ATOM 0 HG2 GLU A 43 -3.124 14.829 -2.716 1.00 0.69 H new ATOM 0 HG3 GLU A 43 -3.463 13.725 -4.033 1.00 0.69 H new ATOM 600 N SER A 44 -7.442 12.215 -2.408 1.00 0.44 N ATOM 601 CA SER A 44 -8.806 11.888 -2.048 1.00 0.43 C ATOM 602 C SER A 44 -8.812 10.702 -1.088 1.00 0.35 C ATOM 603 O SER A 44 -9.715 10.547 -0.266 1.00 0.49 O ATOM 604 CB SER A 44 -9.598 11.569 -3.318 1.00 0.50 C ATOM 605 OG SER A 44 -10.971 11.328 -3.045 1.00 0.97 O ATOM 0 H SER A 44 -7.202 11.984 -3.372 1.00 0.44 H new ATOM 0 HA SER A 44 -9.275 12.735 -1.547 1.00 0.43 H new ATOM 0 HB2 SER A 44 -9.508 12.399 -4.019 1.00 0.50 H new ATOM 0 HB3 SER A 44 -9.166 10.694 -3.804 1.00 0.50 H new ATOM 0 HG SER A 44 -11.441 11.130 -3.882 1.00 0.97 H new ATOM 611 N ILE A 45 -7.775 9.884 -1.189 1.00 0.19 N ATOM 612 CA ILE A 45 -7.627 8.704 -0.354 1.00 0.13 C ATOM 613 C ILE A 45 -6.955 9.067 0.966 1.00 0.13 C ATOM 614 O ILE A 45 -5.732 9.210 1.035 1.00 0.19 O ATOM 615 CB ILE A 45 -6.788 7.634 -1.079 1.00 0.11 C ATOM 616 CG1 ILE A 45 -7.395 7.331 -2.447 1.00 0.12 C ATOM 617 CG2 ILE A 45 -6.666 6.356 -0.256 1.00 0.10 C ATOM 618 CD1 ILE A 45 -8.822 6.829 -2.402 1.00 0.11 C ATOM 0 H ILE A 45 -7.013 10.021 -1.853 1.00 0.19 H new ATOM 0 HA ILE A 45 -8.621 8.304 -0.152 1.00 0.13 H new ATOM 0 HB ILE A 45 -5.782 8.033 -1.212 1.00 0.11 H new ATOM 0 HG12 ILE A 45 -7.360 8.235 -3.054 1.00 0.12 H new ATOM 0 HG13 ILE A 45 -6.777 6.586 -2.948 1.00 0.12 H new ATOM 0 HG21 ILE A 45 -6.067 5.627 -0.802 1.00 0.10 H new ATOM 0 HG22 ILE A 45 -6.185 6.581 0.696 1.00 0.10 H new ATOM 0 HG23 ILE A 45 -7.659 5.945 -0.072 1.00 0.10 H new ATOM 0 HD11 ILE A 45 -9.173 6.639 -3.416 1.00 0.11 H new ATOM 0 HD12 ILE A 45 -8.865 5.906 -1.825 1.00 0.11 H new ATOM 0 HD13 ILE A 45 -9.457 7.580 -1.933 1.00 0.11 H new ATOM 630 N SER A 46 -7.756 9.242 2.001 1.00 0.11 N ATOM 631 CA SER A 46 -7.229 9.543 3.321 1.00 0.12 C ATOM 632 C SER A 46 -6.605 8.281 3.911 1.00 0.11 C ATOM 633 O SER A 46 -7.109 7.178 3.699 1.00 0.12 O ATOM 634 CB SER A 46 -8.347 10.064 4.225 1.00 0.16 C ATOM 635 OG SER A 46 -7.834 10.790 5.328 1.00 1.18 O ATOM 0 H SER A 46 -8.773 9.181 1.954 1.00 0.11 H new ATOM 0 HA SER A 46 -6.465 10.316 3.244 1.00 0.12 H new ATOM 0 HB2 SER A 46 -9.014 10.704 3.647 1.00 0.16 H new ATOM 0 HB3 SER A 46 -8.943 9.226 4.586 1.00 0.16 H new ATOM 0 HG SER A 46 -8.576 11.109 5.883 1.00 1.18 H new ATOM 641 N PRO A 47 -5.531 8.422 4.704 1.00 0.12 N ATOM 642 CA PRO A 47 -4.743 7.299 5.180 1.00 0.12 C ATOM 643 C PRO A 47 -5.278 6.792 6.492 1.00 0.10 C ATOM 644 O PRO A 47 -4.806 5.795 7.031 1.00 0.11 O ATOM 645 CB PRO A 47 -3.376 7.940 5.380 1.00 0.15 C ATOM 646 CG PRO A 47 -3.686 9.319 5.857 1.00 0.17 C ATOM 647 CD PRO A 47 -5.040 9.683 5.282 1.00 0.16 C ATOM 0 HA PRO A 47 -4.742 6.443 4.505 1.00 0.12 H new ATOM 0 HB2 PRO A 47 -2.781 7.390 6.109 1.00 0.15 H new ATOM 0 HB3 PRO A 47 -2.805 7.958 4.452 1.00 0.15 H new ATOM 0 HG2 PRO A 47 -3.705 9.357 6.946 1.00 0.17 H new ATOM 0 HG3 PRO A 47 -2.923 10.024 5.527 1.00 0.17 H new ATOM 0 HD2 PRO A 47 -5.713 10.058 6.053 1.00 0.16 H new ATOM 0 HD3 PRO A 47 -4.956 10.463 4.525 1.00 0.16 H new ATOM 655 N ALA A 48 -6.282 7.484 6.980 1.00 0.12 N ATOM 656 CA ALA A 48 -6.776 7.258 8.306 1.00 0.13 C ATOM 657 C ALA A 48 -8.289 7.072 8.307 1.00 0.13 C ATOM 658 O ALA A 48 -8.925 7.019 9.359 1.00 0.17 O ATOM 659 CB ALA A 48 -6.344 8.415 9.175 1.00 0.18 C ATOM 0 H ALA A 48 -6.773 8.215 6.466 1.00 0.12 H new ATOM 0 HA ALA A 48 -6.359 6.335 8.708 1.00 0.13 H new ATOM 0 HB1 ALA A 48 -6.710 8.264 10.191 1.00 0.18 H new ATOM 0 HB2 ALA A 48 -5.256 8.475 9.186 1.00 0.18 H new ATOM 0 HB3 ALA A 48 -6.754 9.343 8.776 1.00 0.18 H new ATOM 665 N THR A 49 -8.851 6.978 7.111 1.00 0.12 N ATOM 666 CA THR A 49 -10.266 6.725 6.934 1.00 0.12 C ATOM 667 C THR A 49 -10.595 5.257 7.200 1.00 0.10 C ATOM 668 O THR A 49 -11.571 4.953 7.887 1.00 0.10 O ATOM 669 CB THR A 49 -10.688 7.082 5.499 1.00 0.14 C ATOM 670 OG1 THR A 49 -10.758 8.504 5.339 1.00 0.20 O ATOM 671 CG2 THR A 49 -12.010 6.444 5.142 1.00 0.13 C ATOM 0 H THR A 49 -8.334 7.076 6.237 1.00 0.12 H new ATOM 0 HA THR A 49 -10.811 7.345 7.646 1.00 0.12 H new ATOM 0 HB THR A 49 -9.933 6.689 4.819 1.00 0.14 H new ATOM 0 HG1 THR A 49 -10.884 8.721 4.392 1.00 0.20 H new ATOM 0 HG21 THR A 49 -12.281 6.715 4.122 1.00 0.13 H new ATOM 0 HG22 THR A 49 -11.923 5.360 5.219 1.00 0.13 H new ATOM 0 HG23 THR A 49 -12.781 6.796 5.828 1.00 0.13 H new ATOM 679 N ALA A 50 -9.729 4.393 6.650 1.00 0.09 N ATOM 680 CA ALA A 50 -9.832 2.925 6.681 1.00 0.08 C ATOM 681 C ALA A 50 -10.356 2.407 5.368 1.00 0.08 C ATOM 682 O ALA A 50 -11.283 2.953 4.792 1.00 0.09 O ATOM 683 CB ALA A 50 -10.671 2.389 7.830 1.00 0.09 C ATOM 0 H ALA A 50 -8.900 4.712 6.149 1.00 0.09 H new ATOM 0 HA ALA A 50 -8.819 2.558 6.849 1.00 0.08 H new ATOM 0 HB1 ALA A 50 -10.698 1.300 7.784 1.00 0.09 H new ATOM 0 HB2 ALA A 50 -10.232 2.701 8.778 1.00 0.09 H new ATOM 0 HB3 ALA A 50 -11.685 2.781 7.754 1.00 0.09 H new ATOM 689 N PHE A 51 -9.708 1.359 4.898 1.00 0.08 N ATOM 690 CA PHE A 51 -10.085 0.677 3.668 1.00 0.09 C ATOM 691 C PHE A 51 -11.545 0.287 3.668 1.00 0.10 C ATOM 692 O PHE A 51 -12.249 0.490 2.682 1.00 0.10 O ATOM 693 CB PHE A 51 -9.226 -0.558 3.495 1.00 0.11 C ATOM 694 CG PHE A 51 -7.810 -0.205 3.218 1.00 0.11 C ATOM 695 CD1 PHE A 51 -7.503 0.694 2.217 1.00 0.11 C ATOM 696 CD2 PHE A 51 -6.796 -0.760 3.959 1.00 0.12 C ATOM 697 CE1 PHE A 51 -6.199 1.035 1.959 1.00 0.12 C ATOM 698 CE2 PHE A 51 -5.489 -0.427 3.709 1.00 0.13 C ATOM 699 CZ PHE A 51 -5.187 0.474 2.705 1.00 0.13 C ATOM 0 H PHE A 51 -8.896 0.950 5.361 1.00 0.08 H new ATOM 0 HA PHE A 51 -9.926 1.365 2.838 1.00 0.09 H new ATOM 0 HB2 PHE A 51 -9.280 -1.168 4.396 1.00 0.11 H new ATOM 0 HB3 PHE A 51 -9.618 -1.163 2.677 1.00 0.11 H new ATOM 0 HD1 PHE A 51 -8.297 1.133 1.631 1.00 0.11 H new ATOM 0 HD2 PHE A 51 -7.029 -1.464 4.744 1.00 0.12 H new ATOM 0 HE1 PHE A 51 -5.968 1.740 1.174 1.00 0.12 H new ATOM 0 HE2 PHE A 51 -4.697 -0.868 4.296 1.00 0.13 H new ATOM 0 HZ PHE A 51 -4.159 0.737 2.506 1.00 0.13 H new ATOM 709 N LYS A 52 -11.990 -0.282 4.775 1.00 0.11 N ATOM 710 CA LYS A 52 -13.389 -0.610 4.951 1.00 0.13 C ATOM 711 C LYS A 52 -14.254 0.605 4.690 1.00 0.12 C ATOM 712 O LYS A 52 -15.280 0.535 4.015 1.00 0.15 O ATOM 713 CB LYS A 52 -13.630 -1.079 6.377 1.00 0.17 C ATOM 714 CG LYS A 52 -12.930 -2.383 6.693 1.00 0.53 C ATOM 715 CD LYS A 52 -13.408 -2.996 7.995 1.00 0.64 C ATOM 716 CE LYS A 52 -12.929 -2.226 9.207 1.00 0.59 C ATOM 717 NZ LYS A 52 -11.449 -2.283 9.360 1.00 1.22 N ATOM 0 H LYS A 52 -11.397 -0.526 5.568 1.00 0.11 H new ATOM 0 HA LYS A 52 -13.648 -1.399 4.245 1.00 0.13 H new ATOM 0 HB2 LYS A 52 -13.287 -0.311 7.070 1.00 0.17 H new ATOM 0 HB3 LYS A 52 -14.701 -1.199 6.539 1.00 0.17 H new ATOM 0 HG2 LYS A 52 -13.098 -3.089 5.879 1.00 0.53 H new ATOM 0 HG3 LYS A 52 -11.855 -2.211 6.749 1.00 0.53 H new ATOM 0 HD2 LYS A 52 -14.497 -3.031 7.998 1.00 0.64 H new ATOM 0 HD3 LYS A 52 -13.055 -4.025 8.060 1.00 0.64 H new ATOM 0 HE2 LYS A 52 -13.244 -1.186 9.123 1.00 0.59 H new ATOM 0 HE3 LYS A 52 -13.401 -2.630 10.102 1.00 0.59 H new ATOM 0 HZ1 LYS A 52 -11.188 -1.987 10.322 1.00 1.22 H new ATOM 0 HZ2 LYS A 52 -11.120 -3.256 9.196 1.00 1.22 H new ATOM 0 HZ3 LYS A 52 -11.004 -1.646 8.669 1.00 1.22 H new ATOM 731 N ASP A 53 -13.800 1.721 5.223 1.00 0.11 N ATOM 732 CA ASP A 53 -14.530 2.974 5.149 1.00 0.11 C ATOM 733 C ASP A 53 -14.318 3.653 3.797 1.00 0.10 C ATOM 734 O ASP A 53 -14.972 4.645 3.468 1.00 0.18 O ATOM 735 CB ASP A 53 -14.087 3.905 6.277 1.00 0.12 C ATOM 736 CG ASP A 53 -14.504 3.400 7.642 1.00 0.58 C ATOM 737 OD1 ASP A 53 -13.908 2.414 8.128 1.00 1.14 O ATOM 738 OD2 ASP A 53 -15.426 3.991 8.247 1.00 0.67 O ATOM 0 H ASP A 53 -12.912 1.787 5.721 1.00 0.11 H new ATOM 0 HA ASP A 53 -15.592 2.756 5.258 1.00 0.11 H new ATOM 0 HB2 ASP A 53 -13.003 4.014 6.249 1.00 0.12 H new ATOM 0 HB3 ASP A 53 -14.512 4.896 6.114 1.00 0.12 H new ATOM 743 N LEU A 54 -13.394 3.105 3.024 1.00 0.08 N ATOM 744 CA LEU A 54 -13.042 3.640 1.720 1.00 0.08 C ATOM 745 C LEU A 54 -13.855 2.976 0.624 1.00 0.08 C ATOM 746 O LEU A 54 -14.125 3.580 -0.412 1.00 0.10 O ATOM 747 CB LEU A 54 -11.547 3.431 1.465 1.00 0.08 C ATOM 748 CG LEU A 54 -10.639 4.493 2.079 1.00 0.09 C ATOM 749 CD1 LEU A 54 -9.208 4.003 2.150 1.00 0.10 C ATOM 750 CD2 LEU A 54 -10.711 5.767 1.271 1.00 0.12 C ATOM 0 H LEU A 54 -12.865 2.273 3.285 1.00 0.08 H new ATOM 0 HA LEU A 54 -13.267 4.707 1.710 1.00 0.08 H new ATOM 0 HB2 LEU A 54 -11.259 2.456 1.857 1.00 0.08 H new ATOM 0 HB3 LEU A 54 -11.376 3.405 0.389 1.00 0.08 H new ATOM 0 HG LEU A 54 -10.984 4.693 3.093 1.00 0.09 H new ATOM 0 HD11 LEU A 54 -8.580 4.777 2.591 1.00 0.10 H new ATOM 0 HD12 LEU A 54 -9.161 3.104 2.764 1.00 0.10 H new ATOM 0 HD13 LEU A 54 -8.851 3.775 1.146 1.00 0.10 H new ATOM 0 HD21 LEU A 54 -10.060 6.518 1.717 1.00 0.12 H new ATOM 0 HD22 LEU A 54 -10.389 5.568 0.249 1.00 0.12 H new ATOM 0 HD23 LEU A 54 -11.737 6.135 1.263 1.00 0.12 H new ATOM 762 N GLY A 55 -14.262 1.741 0.867 1.00 0.09 N ATOM 763 CA GLY A 55 -14.993 1.002 -0.137 1.00 0.10 C ATOM 764 C GLY A 55 -14.339 -0.322 -0.441 1.00 0.10 C ATOM 765 O GLY A 55 -14.809 -1.077 -1.294 1.00 0.15 O ATOM 0 H GLY A 55 -14.099 1.238 1.740 1.00 0.09 H new ATOM 0 HA2 GLY A 55 -16.014 0.833 0.206 1.00 0.10 H new ATOM 0 HA3 GLY A 55 -15.057 1.594 -1.050 1.00 0.10 H new ATOM 769 N ILE A 56 -13.242 -0.590 0.254 1.00 0.09 N ATOM 770 CA ILE A 56 -12.560 -1.865 0.148 1.00 0.09 C ATOM 771 C ILE A 56 -13.481 -2.989 0.619 1.00 0.14 C ATOM 772 O ILE A 56 -14.050 -2.915 1.714 1.00 0.32 O ATOM 773 CB ILE A 56 -11.257 -1.884 0.984 1.00 0.10 C ATOM 774 CG1 ILE A 56 -10.150 -1.036 0.362 1.00 0.11 C ATOM 775 CG2 ILE A 56 -10.776 -3.289 1.204 1.00 0.15 C ATOM 776 CD1 ILE A 56 -10.190 -0.949 -1.142 1.00 0.10 C ATOM 0 H ILE A 56 -12.806 0.067 0.901 1.00 0.09 H new ATOM 0 HA ILE A 56 -12.297 -2.014 -0.899 1.00 0.09 H new ATOM 0 HB ILE A 56 -11.503 -1.440 1.949 1.00 0.10 H new ATOM 0 HG12 ILE A 56 -10.210 -0.028 0.772 1.00 0.11 H new ATOM 0 HG13 ILE A 56 -9.186 -1.445 0.663 1.00 0.11 H new ATOM 0 HG21 ILE A 56 -9.860 -3.272 1.794 1.00 0.15 H new ATOM 0 HG22 ILE A 56 -11.540 -3.856 1.737 1.00 0.15 H new ATOM 0 HG23 ILE A 56 -10.579 -3.761 0.241 1.00 0.15 H new ATOM 0 HD11 ILE A 56 -9.367 -0.327 -1.492 1.00 0.10 H new ATOM 0 HD12 ILE A 56 -10.096 -1.948 -1.567 1.00 0.10 H new ATOM 0 HD13 ILE A 56 -11.136 -0.509 -1.456 1.00 0.10 H new ATOM 788 N ASP A 57 -13.623 -4.024 -0.200 1.00 0.19 N ATOM 789 CA ASP A 57 -14.492 -5.144 0.143 1.00 0.28 C ATOM 790 C ASP A 57 -14.098 -6.399 -0.631 1.00 0.28 C ATOM 791 O ASP A 57 -14.681 -6.705 -1.670 1.00 0.67 O ATOM 792 CB ASP A 57 -15.958 -4.797 -0.125 1.00 0.52 C ATOM 793 CG ASP A 57 -16.905 -5.865 0.384 1.00 1.48 C ATOM 794 OD1 ASP A 57 -17.054 -5.991 1.621 1.00 2.34 O ATOM 795 OD2 ASP A 57 -17.514 -6.574 -0.441 1.00 1.95 O ATOM 0 H ASP A 57 -13.152 -4.112 -1.100 1.00 0.19 H new ATOM 0 HA ASP A 57 -14.371 -5.344 1.208 1.00 0.28 H new ATOM 0 HB2 ASP A 57 -16.197 -3.846 0.351 1.00 0.52 H new ATOM 0 HB3 ASP A 57 -16.107 -4.663 -1.196 1.00 0.52 H new ATOM 800 N SER A 58 -13.093 -7.105 -0.113 1.00 0.23 N ATOM 801 CA SER A 58 -12.599 -8.358 -0.693 1.00 0.26 C ATOM 802 C SER A 58 -11.959 -8.154 -2.067 1.00 0.19 C ATOM 803 O SER A 58 -10.743 -8.226 -2.200 1.00 0.17 O ATOM 804 CB SER A 58 -13.708 -9.394 -0.782 1.00 0.36 C ATOM 805 OG SER A 58 -14.331 -9.590 0.478 1.00 1.25 O ATOM 0 H SER A 58 -12.593 -6.822 0.730 1.00 0.23 H new ATOM 0 HA SER A 58 -11.823 -8.725 -0.021 1.00 0.26 H new ATOM 0 HB2 SER A 58 -14.451 -9.073 -1.512 1.00 0.36 H new ATOM 0 HB3 SER A 58 -13.298 -10.339 -1.139 1.00 0.36 H new ATOM 0 HG SER A 58 -15.041 -10.260 0.391 1.00 1.25 H new ATOM 811 N LEU A 59 -12.781 -7.883 -3.071 1.00 0.22 N ATOM 812 CA LEU A 59 -12.313 -7.732 -4.444 1.00 0.20 C ATOM 813 C LEU A 59 -11.304 -6.615 -4.539 1.00 0.14 C ATOM 814 O LEU A 59 -10.196 -6.799 -5.031 1.00 0.14 O ATOM 815 CB LEU A 59 -13.459 -7.391 -5.387 1.00 0.23 C ATOM 816 CG LEU A 59 -14.480 -8.496 -5.669 1.00 0.30 C ATOM 817 CD1 LEU A 59 -15.162 -8.974 -4.398 1.00 1.12 C ATOM 818 CD2 LEU A 59 -15.507 -7.984 -6.658 1.00 1.18 C ATOM 0 H LEU A 59 -13.788 -7.762 -2.959 1.00 0.22 H new ATOM 0 HA LEU A 59 -11.866 -8.684 -4.731 1.00 0.20 H new ATOM 0 HB2 LEU A 59 -13.992 -6.534 -4.976 1.00 0.23 H new ATOM 0 HB3 LEU A 59 -13.032 -7.074 -6.338 1.00 0.23 H new ATOM 0 HG LEU A 59 -13.952 -9.351 -6.091 1.00 0.30 H new ATOM 0 HD11 LEU A 59 -15.879 -9.758 -4.642 1.00 1.12 H new ATOM 0 HD12 LEU A 59 -14.414 -9.368 -3.710 1.00 1.12 H new ATOM 0 HD13 LEU A 59 -15.683 -8.139 -3.929 1.00 1.12 H new ATOM 0 HD21 LEU A 59 -16.237 -8.767 -6.863 1.00 1.18 H new ATOM 0 HD22 LEU A 59 -16.015 -7.115 -6.239 1.00 1.18 H new ATOM 0 HD23 LEU A 59 -15.009 -7.701 -7.585 1.00 1.18 H new ATOM 830 N THR A 60 -11.691 -5.458 -4.040 1.00 0.12 N ATOM 831 CA THR A 60 -10.835 -4.298 -4.111 1.00 0.10 C ATOM 832 C THR A 60 -9.755 -4.369 -3.057 1.00 0.09 C ATOM 833 O THR A 60 -8.774 -3.646 -3.119 1.00 0.10 O ATOM 834 CB THR A 60 -11.615 -2.995 -3.964 1.00 0.12 C ATOM 835 OG1 THR A 60 -12.667 -3.163 -3.004 1.00 0.16 O ATOM 836 CG2 THR A 60 -12.168 -2.572 -5.311 1.00 0.16 C ATOM 0 H THR A 60 -12.589 -5.299 -3.583 1.00 0.12 H new ATOM 0 HA THR A 60 -10.378 -4.302 -5.101 1.00 0.10 H new ATOM 0 HB THR A 60 -10.949 -2.210 -3.606 1.00 0.12 H new ATOM 0 HG1 THR A 60 -13.163 -2.323 -2.912 1.00 0.16 H new ATOM 0 HG21 THR A 60 -12.724 -1.641 -5.200 1.00 0.16 H new ATOM 0 HG22 THR A 60 -11.346 -2.422 -6.011 1.00 0.16 H new ATOM 0 HG23 THR A 60 -12.832 -3.348 -5.692 1.00 0.16 H new ATOM 844 N ALA A 61 -9.943 -5.248 -2.086 1.00 0.09 N ATOM 845 CA ALA A 61 -8.906 -5.496 -1.102 1.00 0.09 C ATOM 846 C ALA A 61 -7.821 -6.354 -1.722 1.00 0.09 C ATOM 847 O ALA A 61 -6.636 -6.189 -1.433 1.00 0.12 O ATOM 848 CB ALA A 61 -9.470 -6.159 0.142 1.00 0.10 C ATOM 0 H ALA A 61 -10.794 -5.795 -1.960 1.00 0.09 H new ATOM 0 HA ALA A 61 -8.481 -4.541 -0.794 1.00 0.09 H new ATOM 0 HB1 ALA A 61 -8.667 -6.331 0.859 1.00 0.10 H new ATOM 0 HB2 ALA A 61 -10.224 -5.511 0.590 1.00 0.10 H new ATOM 0 HB3 ALA A 61 -9.925 -7.112 -0.128 1.00 0.10 H new ATOM 854 N LEU A 62 -8.235 -7.266 -2.590 1.00 0.10 N ATOM 855 CA LEU A 62 -7.307 -8.091 -3.321 1.00 0.11 C ATOM 856 C LEU A 62 -6.706 -7.293 -4.467 1.00 0.11 C ATOM 857 O LEU A 62 -5.528 -7.405 -4.742 1.00 0.13 O ATOM 858 CB LEU A 62 -8.012 -9.313 -3.887 1.00 0.14 C ATOM 859 CG LEU A 62 -7.174 -10.594 -4.010 1.00 0.20 C ATOM 860 CD1 LEU A 62 -5.681 -10.291 -4.000 1.00 0.53 C ATOM 861 CD2 LEU A 62 -7.542 -11.566 -2.904 1.00 0.52 C ATOM 0 H LEU A 62 -9.216 -7.448 -2.800 1.00 0.10 H new ATOM 0 HA LEU A 62 -6.521 -8.415 -2.639 1.00 0.11 H new ATOM 0 HB2 LEU A 62 -8.876 -9.530 -3.258 1.00 0.14 H new ATOM 0 HB3 LEU A 62 -8.393 -9.059 -4.876 1.00 0.14 H new ATOM 0 HG LEU A 62 -7.400 -11.057 -4.971 1.00 0.20 H new ATOM 0 HD11 LEU A 62 -5.120 -11.221 -4.089 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -5.437 -9.639 -4.838 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -5.416 -9.796 -3.066 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -6.942 -12.471 -3.000 1.00 0.52 H new ATOM 0 HD22 LEU A 62 -7.350 -11.105 -1.935 1.00 0.52 H new ATOM 0 HD23 LEU A 62 -8.599 -11.821 -2.981 1.00 0.52 H new ATOM 873 N GLU A 63 -7.514 -6.496 -5.151 1.00 0.10 N ATOM 874 CA GLU A 63 -7.029 -5.636 -6.203 1.00 0.11 C ATOM 875 C GLU A 63 -6.102 -4.582 -5.604 1.00 0.10 C ATOM 876 O GLU A 63 -5.097 -4.201 -6.212 1.00 0.12 O ATOM 877 CB GLU A 63 -8.250 -5.019 -6.887 1.00 0.14 C ATOM 878 CG GLU A 63 -7.998 -3.682 -7.514 1.00 0.41 C ATOM 879 CD GLU A 63 -7.248 -3.766 -8.829 1.00 0.59 C ATOM 880 OE1 GLU A 63 -6.001 -3.703 -8.801 1.00 0.72 O ATOM 881 OE2 GLU A 63 -7.889 -3.897 -9.890 1.00 0.83 O ATOM 0 H GLU A 63 -8.519 -6.432 -4.988 1.00 0.10 H new ATOM 0 HA GLU A 63 -6.449 -6.184 -6.945 1.00 0.11 H new ATOM 0 HB2 GLU A 63 -8.607 -5.705 -7.655 1.00 0.14 H new ATOM 0 HB3 GLU A 63 -9.050 -4.918 -6.153 1.00 0.14 H new ATOM 0 HG2 GLU A 63 -8.952 -3.181 -7.679 1.00 0.41 H new ATOM 0 HG3 GLU A 63 -7.430 -3.064 -6.819 1.00 0.41 H new ATOM 888 N LEU A 64 -6.427 -4.141 -4.388 1.00 0.09 N ATOM 889 CA LEU A 64 -5.517 -3.314 -3.618 1.00 0.09 C ATOM 890 C LEU A 64 -4.211 -4.060 -3.491 1.00 0.12 C ATOM 891 O LEU A 64 -3.137 -3.557 -3.815 1.00 0.17 O ATOM 892 CB LEU A 64 -6.065 -3.050 -2.208 1.00 0.12 C ATOM 893 CG LEU A 64 -6.041 -1.597 -1.759 1.00 0.17 C ATOM 894 CD1 LEU A 64 -6.520 -1.484 -0.318 1.00 0.43 C ATOM 895 CD2 LEU A 64 -4.641 -1.036 -1.909 1.00 0.44 C ATOM 0 H LEU A 64 -7.311 -4.345 -3.923 1.00 0.09 H new ATOM 0 HA LEU A 64 -5.390 -2.357 -4.124 1.00 0.09 H new ATOM 0 HB2 LEU A 64 -7.093 -3.409 -2.163 1.00 0.12 H new ATOM 0 HB3 LEU A 64 -5.489 -3.642 -1.496 1.00 0.12 H new ATOM 0 HG LEU A 64 -6.716 -1.016 -2.387 1.00 0.17 H new ATOM 0 HD11 LEU A 64 -6.498 -0.439 -0.008 1.00 0.43 H new ATOM 0 HD12 LEU A 64 -7.539 -1.864 -0.242 1.00 0.43 H new ATOM 0 HD13 LEU A 64 -5.866 -2.068 0.330 1.00 0.43 H new ATOM 0 HD21 LEU A 64 -4.630 0.005 -1.586 1.00 0.44 H new ATOM 0 HD22 LEU A 64 -3.950 -1.614 -1.295 1.00 0.44 H new ATOM 0 HD23 LEU A 64 -4.335 -1.095 -2.954 1.00 0.44 H new ATOM 907 N ARG A 65 -4.363 -5.299 -3.081 1.00 0.12 N ATOM 908 CA ARG A 65 -3.249 -6.187 -2.789 1.00 0.15 C ATOM 909 C ARG A 65 -2.421 -6.414 -4.040 1.00 0.16 C ATOM 910 O ARG A 65 -1.199 -6.314 -4.024 1.00 0.19 O ATOM 911 CB ARG A 65 -3.776 -7.515 -2.227 1.00 0.18 C ATOM 912 CG ARG A 65 -2.690 -8.431 -1.672 1.00 0.33 C ATOM 913 CD ARG A 65 -2.141 -9.404 -2.707 1.00 0.43 C ATOM 914 NE ARG A 65 -1.201 -10.351 -2.102 1.00 0.78 N ATOM 915 CZ ARG A 65 -0.418 -11.181 -2.791 1.00 1.35 C ATOM 916 NH1 ARG A 65 -0.468 -11.207 -4.117 1.00 1.63 N ATOM 917 NH2 ARG A 65 0.407 -11.995 -2.146 1.00 1.72 N ATOM 0 H ARG A 65 -5.277 -5.729 -2.937 1.00 0.12 H new ATOM 0 HA ARG A 65 -2.607 -5.727 -2.038 1.00 0.15 H new ATOM 0 HB2 ARG A 65 -4.496 -7.303 -1.437 1.00 0.18 H new ATOM 0 HB3 ARG A 65 -4.314 -8.043 -3.015 1.00 0.18 H new ATOM 0 HG2 ARG A 65 -1.873 -7.822 -1.285 1.00 0.33 H new ATOM 0 HG3 ARG A 65 -3.094 -8.995 -0.831 1.00 0.33 H new ATOM 0 HD2 ARG A 65 -2.964 -9.950 -3.168 1.00 0.43 H new ATOM 0 HD3 ARG A 65 -1.641 -8.850 -3.501 1.00 0.43 H new ATOM 0 HE ARG A 65 -1.142 -10.377 -1.084 1.00 0.78 H new ATOM 0 HH11 ARG A 65 -1.109 -10.589 -4.615 1.00 1.63 H new ATOM 0 HH12 ARG A 65 0.134 -11.845 -4.638 1.00 1.63 H new ATOM 0 HH21 ARG A 65 0.441 -11.984 -1.127 1.00 1.72 H new ATOM 0 HH22 ARG A 65 1.008 -12.632 -2.669 1.00 1.72 H new ATOM 931 N ASN A 66 -3.120 -6.698 -5.118 1.00 0.14 N ATOM 932 CA ASN A 66 -2.524 -6.929 -6.417 1.00 0.16 C ATOM 933 C ASN A 66 -1.693 -5.737 -6.873 1.00 0.16 C ATOM 934 O ASN A 66 -0.638 -5.912 -7.482 1.00 0.21 O ATOM 935 CB ASN A 66 -3.629 -7.257 -7.423 1.00 0.20 C ATOM 936 CG ASN A 66 -4.044 -8.712 -7.342 1.00 0.32 C ATOM 937 OD1 ASN A 66 -3.233 -9.576 -7.017 1.00 0.83 O ATOM 938 ND2 ASN A 66 -5.306 -8.998 -7.621 1.00 0.34 N ATOM 0 H ASN A 66 -4.137 -6.776 -5.116 1.00 0.14 H new ATOM 0 HA ASN A 66 -1.840 -7.775 -6.348 1.00 0.16 H new ATOM 0 HB2 ASN A 66 -4.494 -6.621 -7.235 1.00 0.20 H new ATOM 0 HB3 ASN A 66 -3.282 -7.033 -8.432 1.00 0.20 H new ATOM 0 HD21 ASN A 66 -5.634 -9.963 -7.570 1.00 0.34 H new ATOM 0 HD22 ASN A 66 -5.951 -8.254 -7.887 1.00 0.34 H new ATOM 945 N THR A 67 -2.149 -4.530 -6.566 1.00 0.14 N ATOM 946 CA THR A 67 -1.390 -3.343 -6.911 1.00 0.15 C ATOM 947 C THR A 67 -0.216 -3.154 -5.954 1.00 0.16 C ATOM 948 O THR A 67 0.924 -2.999 -6.390 1.00 0.21 O ATOM 949 CB THR A 67 -2.277 -2.087 -6.912 1.00 0.17 C ATOM 950 OG1 THR A 67 -3.318 -2.231 -7.891 1.00 0.22 O ATOM 951 CG2 THR A 67 -1.457 -0.835 -7.207 1.00 0.19 C ATOM 0 H THR A 67 -3.030 -4.351 -6.085 1.00 0.14 H new ATOM 0 HA THR A 67 -1.004 -3.486 -7.920 1.00 0.15 H new ATOM 0 HB THR A 67 -2.718 -1.978 -5.921 1.00 0.17 H new ATOM 0 HG1 THR A 67 -4.015 -2.825 -7.542 1.00 0.22 H new ATOM 0 HG21 THR A 67 -2.110 0.038 -7.201 1.00 0.19 H new ATOM 0 HG22 THR A 67 -0.687 -0.717 -6.445 1.00 0.19 H new ATOM 0 HG23 THR A 67 -0.987 -0.930 -8.186 1.00 0.19 H new ATOM 959 N LEU A 68 -0.492 -3.188 -4.654 1.00 0.17 N ATOM 960 CA LEU A 68 0.553 -3.042 -3.642 1.00 0.20 C ATOM 961 C LEU A 68 1.689 -3.996 -3.920 1.00 0.20 C ATOM 962 O LEU A 68 2.838 -3.594 -4.066 1.00 0.23 O ATOM 963 CB LEU A 68 0.024 -3.391 -2.259 1.00 0.30 C ATOM 964 CG LEU A 68 -1.275 -2.734 -1.854 1.00 0.79 C ATOM 965 CD1 LEU A 68 -1.863 -3.493 -0.684 1.00 1.38 C ATOM 966 CD2 LEU A 68 -1.047 -1.276 -1.496 1.00 1.40 C ATOM 0 H LEU A 68 -1.430 -3.315 -4.275 1.00 0.17 H new ATOM 0 HA LEU A 68 0.887 -2.005 -3.677 1.00 0.20 H new ATOM 0 HB2 LEU A 68 -0.108 -4.472 -2.206 1.00 0.30 H new ATOM 0 HB3 LEU A 68 0.785 -3.126 -1.525 1.00 0.30 H new ATOM 0 HG LEU A 68 -1.975 -2.761 -2.689 1.00 0.79 H new ATOM 0 HD11 LEU A 68 -2.801 -3.027 -0.383 1.00 1.38 H new ATOM 0 HD12 LEU A 68 -2.048 -4.526 -0.977 1.00 1.38 H new ATOM 0 HD13 LEU A 68 -1.163 -3.472 0.152 1.00 1.38 H new ATOM 0 HD21 LEU A 68 -1.994 -0.820 -1.207 1.00 1.40 H new ATOM 0 HD22 LEU A 68 -0.344 -1.211 -0.665 1.00 1.40 H new ATOM 0 HD23 LEU A 68 -0.639 -0.749 -2.358 1.00 1.40 H new ATOM 978 N THR A 69 1.334 -5.266 -3.980 1.00 0.22 N ATOM 979 CA THR A 69 2.263 -6.338 -4.214 1.00 0.25 C ATOM 980 C THR A 69 3.126 -6.084 -5.443 1.00 0.25 C ATOM 981 O THR A 69 4.310 -6.410 -5.464 1.00 0.33 O ATOM 982 CB THR A 69 1.464 -7.648 -4.393 1.00 0.34 C ATOM 983 OG1 THR A 69 1.268 -8.290 -3.131 1.00 1.01 O ATOM 984 CG2 THR A 69 2.131 -8.587 -5.382 1.00 0.65 C ATOM 0 H THR A 69 0.370 -5.580 -3.864 1.00 0.22 H new ATOM 0 HA THR A 69 2.935 -6.411 -3.359 1.00 0.25 H new ATOM 0 HB THR A 69 0.490 -7.387 -4.806 1.00 0.34 H new ATOM 0 HG1 THR A 69 0.408 -8.012 -2.753 1.00 1.01 H new ATOM 0 HG21 THR A 69 1.537 -9.496 -5.478 1.00 0.65 H new ATOM 0 HG22 THR A 69 2.207 -8.098 -6.353 1.00 0.65 H new ATOM 0 HG23 THR A 69 3.129 -8.842 -5.025 1.00 0.65 H new ATOM 992 N HIS A 70 2.533 -5.491 -6.456 1.00 0.21 N ATOM 993 CA HIS A 70 3.233 -5.261 -7.698 1.00 0.22 C ATOM 994 C HIS A 70 4.206 -4.102 -7.564 1.00 0.21 C ATOM 995 O HIS A 70 5.270 -4.113 -8.164 1.00 0.28 O ATOM 996 CB HIS A 70 2.225 -4.996 -8.819 1.00 0.24 C ATOM 997 CG HIS A 70 2.848 -4.785 -10.169 1.00 0.30 C ATOM 998 ND1 HIS A 70 3.042 -5.802 -11.078 1.00 0.39 N ATOM 999 CD2 HIS A 70 3.319 -3.664 -10.761 1.00 0.34 C ATOM 1000 CE1 HIS A 70 3.607 -5.316 -12.167 1.00 0.45 C ATOM 1001 NE2 HIS A 70 3.786 -4.020 -12.001 1.00 0.41 N ATOM 0 H HIS A 70 1.568 -5.160 -6.443 1.00 0.21 H new ATOM 0 HA HIS A 70 3.810 -6.152 -7.946 1.00 0.22 H new ATOM 0 HB2 HIS A 70 1.534 -5.837 -8.877 1.00 0.24 H new ATOM 0 HB3 HIS A 70 1.635 -4.116 -8.562 1.00 0.24 H new ATOM 0 HD2 HIS A 70 3.326 -2.671 -10.336 1.00 0.34 H new ATOM 0 HE1 HIS A 70 3.877 -5.883 -13.045 1.00 0.45 H new ATOM 0 HE2 HIS A 70 4.203 -3.386 -12.683 1.00 0.41 H new ATOM 1010 N ASN A 71 3.830 -3.103 -6.787 1.00 0.19 N ATOM 1011 CA ASN A 71 4.665 -1.922 -6.607 1.00 0.22 C ATOM 1012 C ASN A 71 5.679 -2.094 -5.483 1.00 0.20 C ATOM 1013 O ASN A 71 6.647 -1.344 -5.401 1.00 0.25 O ATOM 1014 CB ASN A 71 3.802 -0.701 -6.347 1.00 0.32 C ATOM 1015 CG ASN A 71 2.992 -0.314 -7.564 1.00 0.61 C ATOM 1016 OD1 ASN A 71 3.432 0.472 -8.403 1.00 1.44 O ATOM 1017 ND2 ASN A 71 1.808 -0.879 -7.674 1.00 0.22 N ATOM 0 H ASN A 71 2.952 -3.083 -6.269 1.00 0.19 H new ATOM 0 HA ASN A 71 5.225 -1.782 -7.532 1.00 0.22 H new ATOM 0 HB2 ASN A 71 3.130 -0.902 -5.513 1.00 0.32 H new ATOM 0 HB3 ASN A 71 4.436 0.135 -6.052 1.00 0.32 H new ATOM 0 HD21 ASN A 71 1.216 -0.671 -8.478 1.00 0.22 H new ATOM 0 HD22 ASN A 71 1.482 -1.525 -6.955 1.00 0.22 H new ATOM 1024 N THR A 72 5.461 -3.071 -4.610 1.00 0.18 N ATOM 1025 CA THR A 72 6.330 -3.260 -3.467 1.00 0.19 C ATOM 1026 C THR A 72 7.053 -4.588 -3.527 1.00 0.23 C ATOM 1027 O THR A 72 8.027 -4.797 -2.812 1.00 0.25 O ATOM 1028 CB THR A 72 5.531 -3.178 -2.163 1.00 0.19 C ATOM 1029 OG1 THR A 72 4.584 -4.254 -2.115 1.00 0.21 O ATOM 1030 CG2 THR A 72 4.784 -1.853 -2.084 1.00 0.16 C ATOM 0 H THR A 72 4.693 -3.739 -4.676 1.00 0.18 H new ATOM 0 HA THR A 72 7.071 -2.461 -3.493 1.00 0.19 H new ATOM 0 HB THR A 72 6.221 -3.251 -1.322 1.00 0.19 H new ATOM 0 HG1 THR A 72 3.928 -4.145 -2.835 1.00 0.21 H new ATOM 0 HG21 THR A 72 4.220 -1.808 -1.152 1.00 0.16 H new ATOM 0 HG22 THR A 72 5.498 -1.030 -2.116 1.00 0.16 H new ATOM 0 HG23 THR A 72 4.098 -1.771 -2.927 1.00 0.16 H new ATOM 1038 N GLY A 73 6.558 -5.498 -4.351 1.00 0.27 N ATOM 1039 CA GLY A 73 7.263 -6.739 -4.566 1.00 0.35 C ATOM 1040 C GLY A 73 6.988 -7.760 -3.488 1.00 0.39 C ATOM 1041 O GLY A 73 7.599 -8.829 -3.458 1.00 0.46 O ATOM 0 H GLY A 73 5.686 -5.399 -4.871 1.00 0.27 H new ATOM 0 HA2 GLY A 73 6.977 -7.152 -5.533 1.00 0.35 H new ATOM 0 HA3 GLY A 73 8.334 -6.541 -4.608 1.00 0.35 H new ATOM 1137 N LEU A 80 -4.197 -8.569 3.978 1.00 0.32 N ATOM 1138 CA LEU A 80 -3.397 -7.444 4.428 1.00 0.32 C ATOM 1139 C LEU A 80 -4.291 -6.286 4.810 1.00 0.22 C ATOM 1140 O LEU A 80 -3.967 -5.528 5.714 1.00 0.21 O ATOM 1141 CB LEU A 80 -2.415 -6.999 3.340 1.00 0.43 C ATOM 1142 CG LEU A 80 -1.336 -8.016 2.977 1.00 1.21 C ATOM 1143 CD1 LEU A 80 -0.412 -7.457 1.906 1.00 1.91 C ATOM 1144 CD2 LEU A 80 -0.545 -8.419 4.212 1.00 1.97 C ATOM 0 HA LEU A 80 -2.827 -7.764 5.300 1.00 0.32 H new ATOM 0 HB2 LEU A 80 -2.981 -6.758 2.440 1.00 0.43 H new ATOM 0 HB3 LEU A 80 -1.929 -6.080 3.667 1.00 0.43 H new ATOM 0 HG LEU A 80 -1.823 -8.905 2.577 1.00 1.21 H new ATOM 0 HD11 LEU A 80 0.350 -8.197 1.661 1.00 1.91 H new ATOM 0 HD12 LEU A 80 -0.991 -7.222 1.013 1.00 1.91 H new ATOM 0 HD13 LEU A 80 0.068 -6.551 2.276 1.00 1.91 H new ATOM 0 HD21 LEU A 80 0.219 -9.144 3.934 1.00 1.97 H new ATOM 0 HD22 LEU A 80 -0.070 -7.538 4.643 1.00 1.97 H new ATOM 0 HD23 LEU A 80 -1.217 -8.864 4.946 1.00 1.97 H new ATOM 1156 N ILE A 81 -5.416 -6.147 4.117 1.00 0.18 N ATOM 1157 CA ILE A 81 -6.381 -5.093 4.460 1.00 0.13 C ATOM 1158 C ILE A 81 -7.026 -5.404 5.802 1.00 0.15 C ATOM 1159 O ILE A 81 -7.278 -4.521 6.620 1.00 0.16 O ATOM 1160 CB ILE A 81 -7.490 -4.938 3.389 1.00 0.12 C ATOM 1161 CG1 ILE A 81 -6.885 -4.763 2.016 1.00 0.13 C ATOM 1162 CG2 ILE A 81 -8.352 -3.729 3.669 1.00 0.13 C ATOM 1163 CD1 ILE A 81 -5.782 -3.752 2.003 1.00 0.13 C ATOM 0 H ILE A 81 -5.685 -6.735 3.328 1.00 0.18 H new ATOM 0 HA ILE A 81 -5.829 -4.154 4.508 1.00 0.13 H new ATOM 0 HB ILE A 81 -8.096 -5.844 3.425 1.00 0.12 H new ATOM 0 HG12 ILE A 81 -6.500 -5.721 1.667 1.00 0.13 H new ATOM 0 HG13 ILE A 81 -7.662 -4.458 1.316 1.00 0.13 H new ATOM 0 HG21 ILE A 81 -9.121 -3.645 2.902 1.00 0.13 H new ATOM 0 HG22 ILE A 81 -8.824 -3.837 4.646 1.00 0.13 H new ATOM 0 HG23 ILE A 81 -7.733 -2.832 3.662 1.00 0.13 H new ATOM 0 HD11 ILE A 81 -5.381 -3.664 0.993 1.00 0.13 H new ATOM 0 HD12 ILE A 81 -6.170 -2.786 2.325 1.00 0.13 H new ATOM 0 HD13 ILE A 81 -4.990 -4.069 2.681 1.00 0.13 H new ATOM 1175 N PHE A 82 -7.290 -6.680 6.001 1.00 0.20 N ATOM 1176 CA PHE A 82 -7.875 -7.182 7.227 1.00 0.25 C ATOM 1177 C PHE A 82 -6.926 -7.006 8.419 1.00 0.25 C ATOM 1178 O PHE A 82 -7.369 -6.846 9.556 1.00 0.30 O ATOM 1179 CB PHE A 82 -8.232 -8.656 7.028 1.00 0.32 C ATOM 1180 CG PHE A 82 -9.269 -8.898 5.957 1.00 0.36 C ATOM 1181 CD1 PHE A 82 -10.541 -9.326 6.302 1.00 0.46 C ATOM 1182 CD2 PHE A 82 -8.978 -8.702 4.609 1.00 0.34 C ATOM 1183 CE1 PHE A 82 -11.498 -9.554 5.334 1.00 0.52 C ATOM 1184 CE2 PHE A 82 -9.935 -8.929 3.639 1.00 0.40 C ATOM 1185 CZ PHE A 82 -11.195 -9.356 4.002 1.00 0.49 C ATOM 0 H PHE A 82 -7.102 -7.405 5.308 1.00 0.20 H new ATOM 0 HA PHE A 82 -8.774 -6.610 7.454 1.00 0.25 H new ATOM 0 HB2 PHE A 82 -7.327 -9.207 6.774 1.00 0.32 H new ATOM 0 HB3 PHE A 82 -8.598 -9.061 7.972 1.00 0.32 H new ATOM 0 HD1 PHE A 82 -10.787 -9.483 7.342 1.00 0.46 H new ATOM 0 HD2 PHE A 82 -7.993 -8.369 4.319 1.00 0.34 H new ATOM 0 HE1 PHE A 82 -12.485 -9.888 5.619 1.00 0.52 H new ATOM 0 HE2 PHE A 82 -9.697 -8.772 2.597 1.00 0.40 H new ATOM 0 HZ PHE A 82 -11.944 -9.535 3.245 1.00 0.49 H new ATOM 1195 N ASP A 83 -5.624 -7.031 8.152 1.00 0.23 N ATOM 1196 CA ASP A 83 -4.614 -6.866 9.205 1.00 0.25 C ATOM 1197 C ASP A 83 -4.168 -5.409 9.307 1.00 0.24 C ATOM 1198 O ASP A 83 -3.786 -4.931 10.374 1.00 0.38 O ATOM 1199 CB ASP A 83 -3.401 -7.758 8.923 1.00 0.29 C ATOM 1200 CG ASP A 83 -2.389 -7.753 10.057 1.00 0.34 C ATOM 1201 OD1 ASP A 83 -2.764 -8.083 11.201 1.00 0.48 O ATOM 1202 OD2 ASP A 83 -1.204 -7.438 9.805 1.00 0.47 O ATOM 0 H ASP A 83 -5.238 -7.164 7.217 1.00 0.23 H new ATOM 0 HA ASP A 83 -5.064 -7.161 10.153 1.00 0.25 H new ATOM 0 HB2 ASP A 83 -3.740 -8.779 8.749 1.00 0.29 H new ATOM 0 HB3 ASP A 83 -2.915 -7.423 8.007 1.00 0.29 H new ATOM 1207 N HIS A 84 -4.222 -4.709 8.187 1.00 0.14 N ATOM 1208 CA HIS A 84 -3.821 -3.308 8.112 1.00 0.12 C ATOM 1209 C HIS A 84 -4.926 -2.515 7.436 1.00 0.11 C ATOM 1210 O HIS A 84 -4.964 -2.403 6.214 1.00 0.14 O ATOM 1211 CB HIS A 84 -2.515 -3.159 7.330 1.00 0.14 C ATOM 1212 CG HIS A 84 -1.304 -3.629 8.078 1.00 0.19 C ATOM 1213 ND1 HIS A 84 -0.472 -2.788 8.787 1.00 0.22 N ATOM 1214 CD2 HIS A 84 -0.783 -4.868 8.218 1.00 0.25 C ATOM 1215 CE1 HIS A 84 0.506 -3.491 9.326 1.00 0.27 C ATOM 1216 NE2 HIS A 84 0.342 -4.756 8.997 1.00 0.29 N ATOM 0 H HIS A 84 -4.546 -5.094 7.300 1.00 0.14 H new ATOM 0 HA HIS A 84 -3.656 -2.929 9.120 1.00 0.12 H new ATOM 0 HB2 HIS A 84 -2.595 -3.719 6.398 1.00 0.14 H new ATOM 0 HB3 HIS A 84 -2.381 -2.111 7.062 1.00 0.14 H new ATOM 0 HD1 HIS A 84 -0.594 -1.780 8.880 1.00 0.22 H new ATOM 0 HD2 HIS A 84 -1.179 -5.779 7.795 1.00 0.25 H new ATOM 0 HE1 HIS A 84 1.306 -3.096 9.934 1.00 0.27 H new ATOM 1225 N PRO A 85 -5.837 -1.950 8.230 1.00 0.10 N ATOM 1226 CA PRO A 85 -7.106 -1.444 7.727 1.00 0.09 C ATOM 1227 C PRO A 85 -7.080 -0.014 7.196 1.00 0.08 C ATOM 1228 O PRO A 85 -8.124 0.510 6.827 1.00 0.09 O ATOM 1229 CB PRO A 85 -7.992 -1.524 8.964 1.00 0.12 C ATOM 1230 CG PRO A 85 -7.067 -1.236 10.097 1.00 0.14 C ATOM 1231 CD PRO A 85 -5.718 -1.779 9.692 1.00 0.13 C ATOM 0 HA PRO A 85 -7.435 -2.019 6.861 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.804 -0.799 8.919 1.00 0.12 H new ATOM 0 HB3 PRO A 85 -8.449 -2.509 9.063 1.00 0.12 H new ATOM 0 HG2 PRO A 85 -7.012 -0.165 10.292 1.00 0.14 H new ATOM 0 HG3 PRO A 85 -7.417 -1.709 11.014 1.00 0.14 H new ATOM 0 HD2 PRO A 85 -4.914 -1.090 9.951 1.00 0.13 H new ATOM 0 HD3 PRO A 85 -5.500 -2.724 10.190 1.00 0.13 H new ATOM 1239 N THR A 86 -5.926 0.629 7.138 1.00 0.07 N ATOM 1240 CA THR A 86 -5.870 1.980 6.601 1.00 0.07 C ATOM 1241 C THR A 86 -4.746 2.111 5.578 1.00 0.07 C ATOM 1242 O THR A 86 -3.803 1.320 5.609 1.00 0.07 O ATOM 1243 CB THR A 86 -5.666 3.031 7.706 1.00 0.08 C ATOM 1244 OG1 THR A 86 -4.406 2.822 8.354 1.00 0.09 O ATOM 1245 CG2 THR A 86 -6.781 2.984 8.740 1.00 0.09 C ATOM 0 H THR A 86 -5.032 0.249 7.449 1.00 0.07 H new ATOM 0 HA THR A 86 -6.830 2.164 6.119 1.00 0.07 H new ATOM 0 HB THR A 86 -5.682 4.013 7.233 1.00 0.08 H new ATOM 0 HG1 THR A 86 -4.283 3.496 9.055 1.00 0.09 H new ATOM 0 HG21 THR A 86 -6.601 3.741 9.504 1.00 0.09 H new ATOM 0 HG22 THR A 86 -7.737 3.179 8.254 1.00 0.09 H new ATOM 0 HG23 THR A 86 -6.805 1.998 9.205 1.00 0.09 H new ATOM 1253 N PRO A 87 -4.826 3.081 4.640 1.00 0.08 N ATOM 1254 CA PRO A 87 -3.733 3.336 3.696 1.00 0.09 C ATOM 1255 C PRO A 87 -2.417 3.582 4.422 1.00 0.09 C ATOM 1256 O PRO A 87 -1.346 3.210 3.940 1.00 0.11 O ATOM 1257 CB PRO A 87 -4.185 4.574 2.924 1.00 0.09 C ATOM 1258 CG PRO A 87 -5.669 4.579 3.058 1.00 0.09 C ATOM 1259 CD PRO A 87 -5.976 3.967 4.399 1.00 0.08 C ATOM 0 HA PRO A 87 -3.544 2.486 3.041 1.00 0.09 H new ATOM 0 HB2 PRO A 87 -3.746 5.482 3.338 1.00 0.09 H new ATOM 0 HB3 PRO A 87 -3.881 4.522 1.878 1.00 0.09 H new ATOM 0 HG2 PRO A 87 -6.061 5.594 2.995 1.00 0.09 H new ATOM 0 HG3 PRO A 87 -6.134 4.007 2.255 1.00 0.09 H new ATOM 0 HD2 PRO A 87 -6.068 4.726 5.176 1.00 0.08 H new ATOM 0 HD3 PRO A 87 -6.914 3.412 4.382 1.00 0.08 H new ATOM 1267 N HIS A 88 -2.518 4.191 5.599 1.00 0.09 N ATOM 1268 CA HIS A 88 -1.380 4.343 6.490 1.00 0.09 C ATOM 1269 C HIS A 88 -0.885 2.970 6.928 1.00 0.08 C ATOM 1270 O HIS A 88 0.287 2.650 6.775 1.00 0.09 O ATOM 1271 CB HIS A 88 -1.791 5.176 7.708 1.00 0.12 C ATOM 1272 CG HIS A 88 -0.695 5.414 8.702 1.00 0.19 C ATOM 1273 ND1 HIS A 88 0.433 6.157 8.430 1.00 0.28 N ATOM 1274 CD2 HIS A 88 -0.570 4.999 9.981 1.00 0.23 C ATOM 1275 CE1 HIS A 88 1.206 6.184 9.501 1.00 0.33 C ATOM 1276 NE2 HIS A 88 0.618 5.490 10.457 1.00 0.30 N ATOM 0 H HIS A 88 -3.386 4.590 5.958 1.00 0.09 H new ATOM 0 HA HIS A 88 -0.572 4.856 5.968 1.00 0.09 H new ATOM 0 HB2 HIS A 88 -2.165 6.140 7.363 1.00 0.12 H new ATOM 0 HB3 HIS A 88 -2.618 4.675 8.212 1.00 0.12 H new ATOM 0 HD2 HIS A 88 -1.276 4.392 10.528 1.00 0.23 H new ATOM 0 HE1 HIS A 88 2.158 6.688 9.581 1.00 0.33 H new ATOM 0 HE2 HIS A 88 0.987 5.343 11.396 1.00 0.30 H new ATOM 1285 N ALA A 89 -1.803 2.164 7.451 1.00 0.09 N ATOM 1286 CA ALA A 89 -1.492 0.819 7.922 1.00 0.10 C ATOM 1287 C ALA A 89 -0.845 -0.037 6.844 1.00 0.09 C ATOM 1288 O ALA A 89 0.217 -0.615 7.067 1.00 0.10 O ATOM 1289 CB ALA A 89 -2.750 0.139 8.419 1.00 0.12 C ATOM 0 H ALA A 89 -2.783 2.425 7.560 1.00 0.09 H new ATOM 0 HA ALA A 89 -0.775 0.923 8.737 1.00 0.10 H new ATOM 0 HB1 ALA A 89 -2.507 -0.865 8.768 1.00 0.12 H new ATOM 0 HB2 ALA A 89 -3.175 0.716 9.240 1.00 0.12 H new ATOM 0 HB3 ALA A 89 -3.474 0.075 7.607 1.00 0.12 H new ATOM 1295 N LEU A 90 -1.502 -0.156 5.694 1.00 0.10 N ATOM 1296 CA LEU A 90 -0.963 -0.924 4.575 1.00 0.11 C ATOM 1297 C LEU A 90 0.423 -0.449 4.226 1.00 0.11 C ATOM 1298 O LEU A 90 1.329 -1.249 3.976 1.00 0.12 O ATOM 1299 CB LEU A 90 -1.847 -0.762 3.351 1.00 0.13 C ATOM 1300 CG LEU A 90 -2.260 -2.053 2.659 1.00 0.25 C ATOM 1301 CD1 LEU A 90 -2.883 -3.027 3.642 1.00 0.73 C ATOM 1302 CD2 LEU A 90 -3.236 -1.741 1.547 1.00 0.68 C ATOM 0 H LEU A 90 -2.411 0.270 5.512 1.00 0.10 H new ATOM 0 HA LEU A 90 -0.929 -1.971 4.875 1.00 0.11 H new ATOM 0 HB2 LEU A 90 -2.749 -0.225 3.645 1.00 0.13 H new ATOM 0 HB3 LEU A 90 -1.324 -0.135 2.628 1.00 0.13 H new ATOM 0 HG LEU A 90 -1.369 -2.522 2.242 1.00 0.25 H new ATOM 0 HD11 LEU A 90 -3.168 -3.940 3.119 1.00 0.73 H new ATOM 0 HD12 LEU A 90 -2.162 -3.267 4.423 1.00 0.73 H new ATOM 0 HD13 LEU A 90 -3.767 -2.575 4.091 1.00 0.73 H new ATOM 0 HD21 LEU A 90 -3.531 -2.666 1.052 1.00 0.68 H new ATOM 0 HD22 LEU A 90 -4.118 -1.254 1.963 1.00 0.68 H new ATOM 0 HD23 LEU A 90 -2.763 -1.077 0.823 1.00 0.68 H new ATOM 1314 N THR A 91 0.575 0.858 4.208 1.00 0.11 N ATOM 1315 CA THR A 91 1.849 1.461 3.939 1.00 0.12 C ATOM 1316 C THR A 91 2.873 1.017 4.978 1.00 0.12 C ATOM 1317 O THR A 91 3.968 0.580 4.633 1.00 0.13 O ATOM 1318 CB THR A 91 1.735 3.002 3.932 1.00 0.12 C ATOM 1319 OG1 THR A 91 1.098 3.444 2.732 1.00 0.13 O ATOM 1320 CG2 THR A 91 3.091 3.673 4.090 1.00 0.13 C ATOM 0 H THR A 91 -0.180 1.523 4.379 1.00 0.11 H new ATOM 0 HA THR A 91 2.180 1.135 2.953 1.00 0.12 H new ATOM 0 HB THR A 91 1.127 3.291 4.789 1.00 0.12 H new ATOM 0 HG1 THR A 91 0.127 3.464 2.865 1.00 0.13 H new ATOM 0 HG21 THR A 91 2.965 4.756 4.080 1.00 0.13 H new ATOM 0 HG22 THR A 91 3.539 3.369 5.036 1.00 0.13 H new ATOM 0 HG23 THR A 91 3.742 3.376 3.268 1.00 0.13 H new ATOM 1328 N GLN A 92 2.488 1.114 6.248 1.00 0.11 N ATOM 1329 CA GLN A 92 3.327 0.680 7.357 1.00 0.12 C ATOM 1330 C GLN A 92 3.785 -0.759 7.159 1.00 0.13 C ATOM 1331 O GLN A 92 4.916 -1.115 7.483 1.00 0.16 O ATOM 1332 CB GLN A 92 2.557 0.799 8.671 1.00 0.12 C ATOM 1333 CG GLN A 92 2.150 2.216 9.024 1.00 0.16 C ATOM 1334 CD GLN A 92 1.692 2.335 10.461 1.00 0.47 C ATOM 1335 OE1 GLN A 92 0.512 2.154 10.764 1.00 1.42 O ATOM 1336 NE2 GLN A 92 2.617 2.644 11.352 1.00 1.06 N ATOM 0 H GLN A 92 1.587 1.495 6.535 1.00 0.11 H new ATOM 0 HA GLN A 92 4.207 1.322 7.392 1.00 0.12 H new ATOM 0 HB2 GLN A 92 1.662 0.179 8.613 1.00 0.12 H new ATOM 0 HB3 GLN A 92 3.171 0.397 9.477 1.00 0.12 H new ATOM 0 HG2 GLN A 92 2.992 2.887 8.856 1.00 0.16 H new ATOM 0 HG3 GLN A 92 1.348 2.538 8.360 1.00 0.16 H new ATOM 0 HE21 GLN A 92 3.583 2.785 11.056 1.00 1.06 H new ATOM 0 HE22 GLN A 92 2.365 2.741 12.336 1.00 1.06 H new ATOM 1345 N HIS A 93 2.893 -1.571 6.614 1.00 0.14 N ATOM 1346 CA HIS A 93 3.185 -2.969 6.343 1.00 0.17 C ATOM 1347 C HIS A 93 4.330 -3.113 5.346 1.00 0.19 C ATOM 1348 O HIS A 93 5.329 -3.764 5.636 1.00 0.21 O ATOM 1349 CB HIS A 93 1.925 -3.672 5.820 1.00 0.20 C ATOM 1350 CG HIS A 93 2.172 -5.048 5.288 1.00 0.27 C ATOM 1351 ND1 HIS A 93 2.444 -6.130 6.091 1.00 0.31 N ATOM 1352 CD2 HIS A 93 2.204 -5.509 4.014 1.00 0.36 C ATOM 1353 CE1 HIS A 93 2.637 -7.193 5.342 1.00 0.38 C ATOM 1354 NE2 HIS A 93 2.496 -6.848 4.074 1.00 0.41 N ATOM 0 H HIS A 93 1.952 -1.282 6.349 1.00 0.14 H new ATOM 0 HA HIS A 93 3.498 -3.441 7.275 1.00 0.17 H new ATOM 0 HB2 HIS A 93 1.194 -3.731 6.626 1.00 0.20 H new ATOM 0 HB3 HIS A 93 1.482 -3.063 5.032 1.00 0.20 H new ATOM 0 HD2 HIS A 93 2.032 -4.930 3.119 1.00 0.36 H new ATOM 0 HE1 HIS A 93 2.872 -8.184 5.703 1.00 0.38 H new ATOM 0 HE2 HIS A 93 2.589 -7.473 3.273 1.00 0.41 H new ATOM 1363 N LEU A 94 4.196 -2.496 4.182 1.00 0.18 N ATOM 1364 CA LEU A 94 5.195 -2.635 3.132 1.00 0.21 C ATOM 1365 C LEU A 94 6.433 -1.811 3.453 1.00 0.22 C ATOM 1366 O LEU A 94 7.531 -2.157 3.040 1.00 0.31 O ATOM 1367 CB LEU A 94 4.582 -2.218 1.800 1.00 0.19 C ATOM 1368 CG LEU A 94 3.339 -3.027 1.420 1.00 0.21 C ATOM 1369 CD1 LEU A 94 2.553 -2.346 0.326 1.00 0.21 C ATOM 1370 CD2 LEU A 94 3.728 -4.433 0.981 1.00 0.27 C ATOM 0 H LEU A 94 3.408 -1.896 3.940 1.00 0.18 H new ATOM 0 HA LEU A 94 5.509 -3.677 3.065 1.00 0.21 H new ATOM 0 HB2 LEU A 94 4.318 -1.161 1.845 1.00 0.19 H new ATOM 0 HB3 LEU A 94 5.330 -2.326 1.015 1.00 0.19 H new ATOM 0 HG LEU A 94 2.706 -3.093 2.305 1.00 0.21 H new ATOM 0 HD11 LEU A 94 1.677 -2.946 0.080 1.00 0.21 H new ATOM 0 HD12 LEU A 94 2.234 -1.361 0.666 1.00 0.21 H new ATOM 0 HD13 LEU A 94 3.180 -2.238 -0.559 1.00 0.21 H new ATOM 0 HD21 LEU A 94 2.831 -4.992 0.715 1.00 0.27 H new ATOM 0 HD22 LEU A 94 4.389 -4.374 0.116 1.00 0.27 H new ATOM 0 HD23 LEU A 94 4.243 -4.940 1.797 1.00 0.27 H new ATOM 1382 N HIS A 95 6.257 -0.768 4.257 1.00 0.18 N ATOM 1383 CA HIS A 95 7.362 0.102 4.652 1.00 0.20 C ATOM 1384 C HIS A 95 8.256 -0.646 5.627 1.00 0.26 C ATOM 1385 O HIS A 95 9.459 -0.406 5.706 1.00 0.39 O ATOM 1386 CB HIS A 95 6.828 1.383 5.313 1.00 0.20 C ATOM 1387 CG HIS A 95 7.890 2.379 5.671 1.00 0.25 C ATOM 1388 ND1 HIS A 95 8.547 2.378 6.879 1.00 0.37 N ATOM 1389 CD2 HIS A 95 8.395 3.423 4.974 1.00 0.26 C ATOM 1390 CE1 HIS A 95 9.407 3.374 6.911 1.00 0.43 C ATOM 1391 NE2 HIS A 95 9.338 4.028 5.768 1.00 0.36 N ATOM 0 H HIS A 95 5.354 -0.502 4.651 1.00 0.18 H new ATOM 0 HA HIS A 95 7.932 0.383 3.766 1.00 0.20 H new ATOM 0 HB2 HIS A 95 6.115 1.856 4.638 1.00 0.20 H new ATOM 0 HB3 HIS A 95 6.281 1.112 6.216 1.00 0.20 H new ATOM 0 HD1 HIS A 95 8.392 1.709 7.633 1.00 0.37 H new ATOM 0 HD2 HIS A 95 8.109 3.725 3.977 1.00 0.26 H new ATOM 0 HE1 HIS A 95 10.061 3.615 7.736 1.00 0.43 H new ATOM 1400 N THR A 96 7.645 -1.564 6.358 1.00 0.22 N ATOM 1401 CA THR A 96 8.333 -2.371 7.328 1.00 0.27 C ATOM 1402 C THR A 96 8.863 -3.651 6.671 1.00 0.32 C ATOM 1403 O THR A 96 9.990 -4.077 6.924 1.00 0.40 O ATOM 1404 CB THR A 96 7.357 -2.687 8.483 1.00 0.35 C ATOM 1405 OG1 THR A 96 7.492 -1.715 9.526 1.00 0.62 O ATOM 1406 CG2 THR A 96 7.547 -4.087 9.029 1.00 0.31 C ATOM 0 H THR A 96 6.647 -1.765 6.287 1.00 0.22 H new ATOM 0 HA THR A 96 9.193 -1.834 7.728 1.00 0.27 H new ATOM 0 HB THR A 96 6.346 -2.638 8.078 1.00 0.35 H new ATOM 0 HG1 THR A 96 6.867 -1.925 10.251 1.00 0.62 H new ATOM 0 HG21 THR A 96 6.838 -4.261 9.839 1.00 0.31 H new ATOM 0 HG22 THR A 96 7.376 -4.814 8.235 1.00 0.31 H new ATOM 0 HG23 THR A 96 8.564 -4.195 9.407 1.00 0.31 H new ATOM 1414 N ARG A 97 8.053 -4.241 5.796 1.00 0.34 N ATOM 1415 CA ARG A 97 8.421 -5.480 5.121 1.00 0.45 C ATOM 1416 C ARG A 97 9.557 -5.277 4.131 1.00 0.57 C ATOM 1417 O ARG A 97 10.212 -6.236 3.737 1.00 0.67 O ATOM 1418 CB ARG A 97 7.210 -6.078 4.413 1.00 0.58 C ATOM 1419 CG ARG A 97 6.251 -6.752 5.369 1.00 1.52 C ATOM 1420 CD ARG A 97 6.868 -7.991 5.997 1.00 2.27 C ATOM 1421 NE ARG A 97 5.957 -8.662 6.925 1.00 3.09 N ATOM 1422 CZ ARG A 97 6.078 -9.942 7.286 1.00 3.77 C ATOM 1423 NH1 ARG A 97 7.059 -10.685 6.795 1.00 3.78 N ATOM 1424 NH2 ARG A 97 5.218 -10.475 8.144 1.00 4.68 N ATOM 0 H ARG A 97 7.135 -3.879 5.538 1.00 0.34 H new ATOM 0 HA ARG A 97 8.772 -6.173 5.886 1.00 0.45 H new ATOM 0 HB2 ARG A 97 6.685 -5.291 3.872 1.00 0.58 H new ATOM 0 HB3 ARG A 97 7.548 -6.803 3.672 1.00 0.58 H new ATOM 0 HG2 ARG A 97 5.964 -6.051 6.152 1.00 1.52 H new ATOM 0 HG3 ARG A 97 5.340 -7.027 4.838 1.00 1.52 H new ATOM 0 HD2 ARG A 97 7.158 -8.687 5.210 1.00 2.27 H new ATOM 0 HD3 ARG A 97 7.779 -7.711 6.526 1.00 2.27 H new ATOM 0 HE ARG A 97 5.186 -8.122 7.318 1.00 3.09 H new ATOM 0 HH11 ARG A 97 7.726 -10.280 6.138 1.00 3.78 H new ATOM 0 HH12 ARG A 97 7.147 -11.662 7.074 1.00 3.78 H new ATOM 0 HH21 ARG A 97 4.463 -9.907 8.529 1.00 4.68 H new ATOM 0 HH22 ARG A 97 5.312 -11.453 8.419 1.00 4.68 H new