USER MOD reduce.3.24.130724 H: found=0, std=0, add=627, rem=0, adj=18 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 88 HIS : no HD1:sc= -0.0223 K(o=-0.56,f=-1.4) USER MOD Set 1.2: A 92 GLN : amide:sc= -0.534 X(o=-0.56,f=-0.85) USER MOD Set 2.1: A 20 GLN : amide:sc= -0.0728 X(o=-1,f=-0.9) USER MOD Set 2.2: A 23 GLN : amide:sc= -0.945 X(o=-1,f=-0.59) USER MOD Single : A 7 THR OG1 : rot -33:sc= 0.653 USER MOD Single : A 14 ASN : amide:sc= 1.24 K(o=1.2,f=-0.34) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.611 K(o=-0.61,f=-4.3!) USER MOD Single : A 21 GLN : amide:sc= 1.1 K(o=1.1,f=-0.9) USER MOD Single : A 22 GLN : amide:sc= -0.744 X(o=-0.74,f=-1.1!) USER MOD Single : A 24 THR OG1 : rot 150:sc= 0 USER MOD Single : A 27 THR OG1 : rot 83:sc= 0.767 USER MOD Single : A 33 THR OG1 : rot 71:sc= 0.0519 USER MOD Single : A 35 THR OG1 : rot 81:sc= 0.0173 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0.00902 USER MOD Single : A 49 THR OG1 : rot -170:sc= -1.53! USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.762 USER MOD Single : A 66 ASN : amide:sc= 0.582 K(o=0.58,f=-4.7!) USER MOD Single : A 67 THR OG1 : rot 73:sc= 0.425 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= -0.0151 X(o=-0.015,f=0) USER MOD Single : A 71 ASN : amide:sc= -1.87! C(o=-1.9!,f=-3!) USER MOD Single : A 72 THR OG1 : rot -93:sc= -0.147! USER MOD Single : A 84 HIS : no HD1:sc= -0.999 X(o=-1,f=-1.4) USER MOD Single : A 86 THR OG1 : rot 180:sc= 0.834 USER MOD Single : A 91 THR OG1 : rot 93:sc= 1.14 USER MOD Single : A 93 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 95 HIS : no HE2:sc= -0.44 K(o=-0.44,f=-4!) USER MOD Single : A 96 THR OG1 : rot 88:sc= 0.85 USER MOD ----------------------------------------------------------------- ATOM 41 N ALA A 5 10.066 -4.833 -8.226 1.00 0.62 N ATOM 42 CA ALA A 5 9.649 -3.510 -7.793 1.00 0.56 C ATOM 43 C ALA A 5 9.949 -3.252 -6.321 1.00 0.49 C ATOM 44 O ALA A 5 9.700 -2.160 -5.829 1.00 0.45 O ATOM 45 CB ALA A 5 8.170 -3.311 -8.078 1.00 0.59 C ATOM 0 HA ALA A 5 10.230 -2.785 -8.363 1.00 0.56 H new ATOM 0 HB1 ALA A 5 7.867 -2.317 -7.750 1.00 0.59 H new ATOM 0 HB2 ALA A 5 7.989 -3.411 -9.148 1.00 0.59 H new ATOM 0 HB3 ALA A 5 7.592 -4.062 -7.540 1.00 0.59 H new ATOM 51 N ALA A 6 10.507 -4.229 -5.618 1.00 0.50 N ATOM 52 CA ALA A 6 10.876 -4.022 -4.220 1.00 0.46 C ATOM 53 C ALA A 6 12.223 -3.336 -4.138 1.00 0.48 C ATOM 54 O ALA A 6 12.546 -2.675 -3.154 1.00 0.56 O ATOM 55 CB ALA A 6 10.896 -5.336 -3.463 1.00 0.51 C ATOM 0 H ALA A 6 10.712 -5.159 -5.983 1.00 0.50 H new ATOM 0 HA ALA A 6 10.126 -3.382 -3.754 1.00 0.46 H new ATOM 0 HB1 ALA A 6 11.174 -5.154 -2.425 1.00 0.51 H new ATOM 0 HB2 ALA A 6 9.907 -5.792 -3.499 1.00 0.51 H new ATOM 0 HB3 ALA A 6 11.622 -6.008 -3.920 1.00 0.51 H new ATOM 61 N THR A 7 12.981 -3.457 -5.209 1.00 0.52 N ATOM 62 CA THR A 7 14.258 -2.793 -5.299 1.00 0.52 C ATOM 63 C THR A 7 14.099 -1.546 -6.154 1.00 0.50 C ATOM 64 O THR A 7 15.064 -0.845 -6.460 1.00 0.51 O ATOM 65 CB THR A 7 15.365 -3.715 -5.849 1.00 0.61 C ATOM 66 OG1 THR A 7 16.631 -3.041 -5.834 1.00 0.64 O ATOM 67 CG2 THR A 7 15.056 -4.187 -7.261 1.00 0.69 C ATOM 0 H THR A 7 12.731 -4.011 -6.028 1.00 0.52 H new ATOM 0 HA THR A 7 14.577 -2.514 -4.295 1.00 0.52 H new ATOM 0 HB THR A 7 15.409 -4.590 -5.200 1.00 0.61 H new ATOM 0 HG1 THR A 7 16.494 -2.084 -5.994 1.00 0.64 H new ATOM 0 HG21 THR A 7 15.860 -4.834 -7.612 1.00 0.69 H new ATOM 0 HG22 THR A 7 14.117 -4.741 -7.262 1.00 0.69 H new ATOM 0 HG23 THR A 7 14.969 -3.325 -7.922 1.00 0.69 H new ATOM 75 N ASP A 8 12.854 -1.278 -6.539 1.00 0.49 N ATOM 76 CA ASP A 8 12.498 -0.022 -7.170 1.00 0.48 C ATOM 77 C ASP A 8 11.756 0.822 -6.174 1.00 0.40 C ATOM 78 O ASP A 8 11.891 2.035 -6.130 1.00 0.40 O ATOM 79 CB ASP A 8 11.593 -0.225 -8.368 1.00 0.54 C ATOM 80 CG ASP A 8 12.290 0.057 -9.682 1.00 0.64 C ATOM 81 OD1 ASP A 8 13.154 -0.748 -10.089 1.00 0.75 O ATOM 82 OD2 ASP A 8 11.975 1.089 -10.315 1.00 0.73 O ATOM 0 H ASP A 8 12.073 -1.923 -6.421 1.00 0.49 H new ATOM 0 HA ASP A 8 13.419 0.455 -7.505 1.00 0.48 H new ATOM 0 HB2 ASP A 8 11.224 -1.251 -8.370 1.00 0.54 H new ATOM 0 HB3 ASP A 8 10.724 0.426 -8.276 1.00 0.54 H new ATOM 87 N LEU A 9 10.973 0.162 -5.357 1.00 0.36 N ATOM 88 CA LEU A 9 10.204 0.849 -4.361 1.00 0.30 C ATOM 89 C LEU A 9 11.130 1.453 -3.343 1.00 0.28 C ATOM 90 O LEU A 9 11.135 2.659 -3.107 1.00 0.26 O ATOM 91 CB LEU A 9 9.279 -0.090 -3.635 1.00 0.29 C ATOM 92 CG LEU A 9 8.644 0.556 -2.420 1.00 0.25 C ATOM 93 CD1 LEU A 9 7.644 1.610 -2.859 1.00 0.24 C ATOM 94 CD2 LEU A 9 8.042 -0.499 -1.519 1.00 0.26 C ATOM 0 H LEU A 9 10.854 -0.851 -5.366 1.00 0.36 H new ATOM 0 HA LEU A 9 9.617 1.614 -4.869 1.00 0.30 H new ATOM 0 HB2 LEU A 9 8.497 -0.426 -4.316 1.00 0.29 H new ATOM 0 HB3 LEU A 9 9.833 -0.976 -3.325 1.00 0.29 H new ATOM 0 HG LEU A 9 9.404 1.068 -1.830 1.00 0.25 H new ATOM 0 HD11 LEU A 9 7.191 2.070 -1.981 1.00 0.24 H new ATOM 0 HD12 LEU A 9 8.154 2.373 -3.446 1.00 0.24 H new ATOM 0 HD13 LEU A 9 6.867 1.144 -3.466 1.00 0.24 H new ATOM 0 HD21 LEU A 9 7.589 -0.021 -0.650 1.00 0.26 H new ATOM 0 HD22 LEU A 9 7.279 -1.053 -2.066 1.00 0.26 H new ATOM 0 HD23 LEU A 9 8.823 -1.185 -1.190 1.00 0.26 H new ATOM 106 N ALA A 10 11.925 0.578 -2.755 1.00 0.31 N ATOM 107 CA ALA A 10 12.956 0.979 -1.809 1.00 0.32 C ATOM 108 C ALA A 10 13.956 1.916 -2.473 1.00 0.35 C ATOM 109 O ALA A 10 14.814 2.472 -1.811 1.00 0.39 O ATOM 110 CB ALA A 10 13.643 -0.249 -1.236 1.00 0.42 C ATOM 0 H ALA A 10 11.877 -0.428 -2.917 1.00 0.31 H new ATOM 0 HA ALA A 10 12.491 1.523 -0.986 1.00 0.32 H new ATOM 0 HB1 ALA A 10 14.413 0.061 -0.529 1.00 0.42 H new ATOM 0 HB2 ALA A 10 12.909 -0.871 -0.723 1.00 0.42 H new ATOM 0 HB3 ALA A 10 14.101 -0.820 -2.044 1.00 0.42 H new ATOM 116 N ALA A 11 13.799 2.126 -3.773 1.00 0.36 N ATOM 117 CA ALA A 11 14.626 3.055 -4.506 1.00 0.41 C ATOM 118 C ALA A 11 14.055 4.465 -4.394 1.00 0.39 C ATOM 119 O ALA A 11 14.805 5.436 -4.349 1.00 0.44 O ATOM 120 CB ALA A 11 14.729 2.628 -5.950 1.00 0.51 C ATOM 0 H ALA A 11 13.095 1.655 -4.341 1.00 0.36 H new ATOM 0 HA ALA A 11 15.628 3.057 -4.078 1.00 0.41 H new ATOM 0 HB1 ALA A 11 15.355 3.335 -6.495 1.00 0.51 H new ATOM 0 HB2 ALA A 11 15.173 1.634 -6.005 1.00 0.51 H new ATOM 0 HB3 ALA A 11 13.734 2.606 -6.395 1.00 0.51 H new ATOM 126 N ARG A 12 12.718 4.585 -4.358 1.00 0.36 N ATOM 127 CA ARG A 12 12.071 5.852 -4.045 1.00 0.41 C ATOM 128 C ARG A 12 12.378 6.248 -2.615 1.00 0.34 C ATOM 129 O ARG A 12 12.491 7.426 -2.282 1.00 0.38 O ATOM 130 CB ARG A 12 10.554 5.706 -4.179 1.00 0.54 C ATOM 131 CG ARG A 12 9.997 5.881 -5.569 1.00 0.68 C ATOM 132 CD ARG A 12 10.256 4.665 -6.421 1.00 0.64 C ATOM 133 NE ARG A 12 11.550 4.759 -7.106 1.00 1.29 N ATOM 134 CZ ARG A 12 11.878 4.061 -8.195 1.00 1.49 C ATOM 135 NH1 ARG A 12 11.007 3.222 -8.746 1.00 1.30 N ATOM 136 NH2 ARG A 12 13.083 4.214 -8.734 1.00 2.35 N ATOM 0 H ARG A 12 12.073 3.817 -4.543 1.00 0.36 H new ATOM 0 HA ARG A 12 12.442 6.610 -4.735 1.00 0.41 H new ATOM 0 HB2 ARG A 12 10.270 4.718 -3.816 1.00 0.54 H new ATOM 0 HB3 ARG A 12 10.079 6.435 -3.523 1.00 0.54 H new ATOM 0 HG2 ARG A 12 8.924 6.066 -5.512 1.00 0.68 H new ATOM 0 HG3 ARG A 12 10.447 6.757 -6.036 1.00 0.68 H new ATOM 0 HD2 ARG A 12 10.236 3.771 -5.798 1.00 0.64 H new ATOM 0 HD3 ARG A 12 9.459 4.558 -7.157 1.00 0.64 H new ATOM 0 HE ARG A 12 12.245 5.401 -6.724 1.00 1.29 H new ATOM 0 HH11 ARG A 12 10.080 3.108 -8.337 1.00 1.30 H new ATOM 0 HH12 ARG A 12 11.266 2.692 -9.578 1.00 1.30 H new ATOM 0 HH21 ARG A 12 13.750 4.862 -8.315 1.00 2.35 H new ATOM 0 HH22 ARG A 12 13.340 3.684 -9.566 1.00 2.35 H new ATOM 150 N LEU A 13 12.502 5.229 -1.785 1.00 0.29 N ATOM 151 CA LEU A 13 12.650 5.396 -0.353 1.00 0.28 C ATOM 152 C LEU A 13 14.094 5.680 -0.011 1.00 0.31 C ATOM 153 O LEU A 13 14.401 6.459 0.887 1.00 0.33 O ATOM 154 CB LEU A 13 12.175 4.127 0.353 1.00 0.27 C ATOM 155 CG LEU A 13 10.649 3.951 0.488 1.00 0.27 C ATOM 156 CD1 LEU A 13 9.924 4.263 -0.801 1.00 0.74 C ATOM 157 CD2 LEU A 13 10.321 2.546 0.950 1.00 0.70 C ATOM 0 H LEU A 13 12.503 4.255 -2.089 1.00 0.29 H new ATOM 0 HA LEU A 13 12.046 6.240 -0.019 1.00 0.28 H new ATOM 0 HB2 LEU A 13 12.572 3.267 -0.186 1.00 0.27 H new ATOM 0 HB3 LEU A 13 12.611 4.107 1.352 1.00 0.27 H new ATOM 0 HG LEU A 13 10.304 4.665 1.236 1.00 0.27 H new ATOM 0 HD11 LEU A 13 8.852 4.125 -0.658 1.00 0.74 H new ATOM 0 HD12 LEU A 13 10.122 5.295 -1.089 1.00 0.74 H new ATOM 0 HD13 LEU A 13 10.274 3.594 -1.587 1.00 0.74 H new ATOM 0 HD21 LEU A 13 9.240 2.436 1.041 1.00 0.70 H new ATOM 0 HD22 LEU A 13 10.699 1.827 0.224 1.00 0.70 H new ATOM 0 HD23 LEU A 13 10.787 2.363 1.918 1.00 0.70 H new ATOM 169 N ASN A 14 14.966 5.015 -0.732 1.00 0.35 N ATOM 170 CA ASN A 14 16.402 5.222 -0.624 1.00 0.41 C ATOM 171 C ASN A 14 16.766 6.682 -0.832 1.00 0.43 C ATOM 172 O ASN A 14 16.390 7.294 -1.833 1.00 0.84 O ATOM 173 CB ASN A 14 17.102 4.350 -1.658 1.00 0.52 C ATOM 174 CG ASN A 14 17.884 3.209 -1.037 1.00 0.81 C ATOM 175 OD1 ASN A 14 19.067 3.346 -0.711 1.00 1.39 O ATOM 176 ND2 ASN A 14 17.228 2.071 -0.880 1.00 0.65 N ATOM 0 H ASN A 14 14.702 4.308 -1.418 1.00 0.35 H new ATOM 0 HA ASN A 14 16.726 4.944 0.379 1.00 0.41 H new ATOM 0 HB2 ASN A 14 16.360 3.943 -2.345 1.00 0.52 H new ATOM 0 HB3 ASN A 14 17.778 4.968 -2.249 1.00 0.52 H new ATOM 0 HD21 ASN A 14 17.700 1.262 -0.475 1.00 0.65 H new ATOM 0 HD22 ASN A 14 16.251 2.002 -1.164 1.00 0.65 H new ATOM 183 N GLY A 15 17.492 7.233 0.125 1.00 0.48 N ATOM 184 CA GLY A 15 17.856 8.631 0.075 1.00 0.49 C ATOM 185 C GLY A 15 16.902 9.484 0.871 1.00 0.46 C ATOM 186 O GLY A 15 17.183 10.644 1.170 1.00 0.56 O ATOM 0 H GLY A 15 17.839 6.732 0.943 1.00 0.48 H new ATOM 0 HA2 GLY A 15 18.867 8.758 0.462 1.00 0.49 H new ATOM 0 HA3 GLY A 15 17.867 8.967 -0.962 1.00 0.49 H new ATOM 190 N LEU A 16 15.769 8.906 1.216 1.00 0.38 N ATOM 191 CA LEU A 16 14.734 9.625 1.924 1.00 0.35 C ATOM 192 C LEU A 16 14.701 9.241 3.391 1.00 0.35 C ATOM 193 O LEU A 16 15.261 8.223 3.797 1.00 0.37 O ATOM 194 CB LEU A 16 13.370 9.357 1.283 1.00 0.32 C ATOM 195 CG LEU A 16 12.996 10.288 0.135 1.00 0.35 C ATOM 196 CD1 LEU A 16 13.122 11.718 0.601 1.00 0.94 C ATOM 197 CD2 LEU A 16 13.870 10.041 -1.087 1.00 0.82 C ATOM 0 H LEU A 16 15.543 7.932 1.015 1.00 0.38 H new ATOM 0 HA LEU A 16 14.960 10.689 1.857 1.00 0.35 H new ATOM 0 HB2 LEU A 16 13.354 8.331 0.917 1.00 0.32 H new ATOM 0 HB3 LEU A 16 12.603 9.432 2.054 1.00 0.32 H new ATOM 0 HG LEU A 16 11.966 10.089 -0.161 1.00 0.35 H new ATOM 0 HD11 LEU A 16 12.856 12.391 -0.214 1.00 0.94 H new ATOM 0 HD12 LEU A 16 12.452 11.886 1.444 1.00 0.94 H new ATOM 0 HD13 LEU A 16 14.149 11.911 0.910 1.00 0.94 H new ATOM 0 HD21 LEU A 16 13.577 10.721 -1.887 1.00 0.82 H new ATOM 0 HD22 LEU A 16 14.915 10.214 -0.828 1.00 0.82 H new ATOM 0 HD23 LEU A 16 13.745 9.011 -1.422 1.00 0.82 H new ATOM 209 N SER A 17 14.042 10.073 4.174 1.00 0.35 N ATOM 210 CA SER A 17 13.838 9.817 5.583 1.00 0.37 C ATOM 211 C SER A 17 12.660 8.871 5.759 1.00 0.33 C ATOM 212 O SER A 17 11.824 8.773 4.865 1.00 0.31 O ATOM 213 CB SER A 17 13.575 11.138 6.295 1.00 0.39 C ATOM 214 OG SER A 17 14.626 12.058 6.054 1.00 1.08 O ATOM 0 H SER A 17 13.632 10.948 3.848 1.00 0.35 H new ATOM 0 HA SER A 17 14.725 9.352 6.013 1.00 0.37 H new ATOM 0 HB2 SER A 17 12.631 11.560 5.951 1.00 0.39 H new ATOM 0 HB3 SER A 17 13.476 10.965 7.367 1.00 0.39 H new ATOM 0 HG SER A 17 14.437 12.900 6.519 1.00 1.08 H new ATOM 220 N PRO A 18 12.583 8.156 6.888 1.00 0.36 N ATOM 221 CA PRO A 18 11.537 7.150 7.127 1.00 0.35 C ATOM 222 C PRO A 18 10.133 7.648 6.777 1.00 0.31 C ATOM 223 O PRO A 18 9.378 6.955 6.087 1.00 0.29 O ATOM 224 CB PRO A 18 11.677 6.876 8.621 1.00 0.39 C ATOM 225 CG PRO A 18 13.126 7.090 8.882 1.00 0.42 C ATOM 226 CD PRO A 18 13.510 8.262 8.032 1.00 0.45 C ATOM 0 HA PRO A 18 11.659 6.266 6.501 1.00 0.35 H new ATOM 0 HB2 PRO A 18 11.059 7.552 9.212 1.00 0.39 H new ATOM 0 HB3 PRO A 18 11.370 5.861 8.873 1.00 0.39 H new ATOM 0 HG2 PRO A 18 13.310 7.292 9.937 1.00 0.42 H new ATOM 0 HG3 PRO A 18 13.708 6.206 8.620 1.00 0.42 H new ATOM 0 HD2 PRO A 18 13.388 9.205 8.565 1.00 0.45 H new ATOM 0 HD3 PRO A 18 14.551 8.207 7.715 1.00 0.45 H new ATOM 234 N GLN A 19 9.810 8.861 7.216 1.00 0.32 N ATOM 235 CA GLN A 19 8.505 9.463 6.946 1.00 0.32 C ATOM 236 C GLN A 19 8.329 9.755 5.455 1.00 0.29 C ATOM 237 O GLN A 19 7.242 9.595 4.905 1.00 0.28 O ATOM 238 CB GLN A 19 8.330 10.748 7.745 1.00 0.36 C ATOM 239 CG GLN A 19 6.919 11.294 7.666 1.00 0.71 C ATOM 240 CD GLN A 19 5.935 10.520 8.526 1.00 1.28 C ATOM 241 OE1 GLN A 19 6.099 9.324 8.767 1.00 2.00 O ATOM 242 NE2 GLN A 19 4.902 11.200 8.995 1.00 2.04 N ATOM 0 H GLN A 19 10.437 9.450 7.763 1.00 0.32 H new ATOM 0 HA GLN A 19 7.743 8.746 7.252 1.00 0.32 H new ATOM 0 HB2 GLN A 19 8.586 10.561 8.788 1.00 0.36 H new ATOM 0 HB3 GLN A 19 9.028 11.499 7.376 1.00 0.36 H new ATOM 0 HG2 GLN A 19 6.921 12.339 7.977 1.00 0.71 H new ATOM 0 HG3 GLN A 19 6.584 11.271 6.629 1.00 0.71 H new ATOM 0 HE21 GLN A 19 4.800 12.190 8.773 1.00 2.04 H new ATOM 0 HE22 GLN A 19 4.207 10.734 9.578 1.00 2.04 H new ATOM 251 N GLN A 20 9.414 10.144 4.798 1.00 0.28 N ATOM 252 CA GLN A 20 9.387 10.441 3.367 1.00 0.27 C ATOM 253 C GLN A 20 9.193 9.151 2.590 1.00 0.24 C ATOM 254 O GLN A 20 8.408 9.072 1.647 1.00 0.23 O ATOM 255 CB GLN A 20 10.702 11.087 2.938 1.00 0.30 C ATOM 256 CG GLN A 20 10.917 12.491 3.470 1.00 0.37 C ATOM 257 CD GLN A 20 9.900 13.481 2.937 1.00 0.95 C ATOM 258 OE1 GLN A 20 9.400 13.338 1.822 1.00 1.78 O ATOM 259 NE2 GLN A 20 9.598 14.497 3.726 1.00 1.68 N ATOM 0 H GLN A 20 10.329 10.262 5.233 1.00 0.28 H new ATOM 0 HA GLN A 20 8.566 11.128 3.164 1.00 0.27 H new ATOM 0 HB2 GLN A 20 11.527 10.456 3.270 1.00 0.30 H new ATOM 0 HB3 GLN A 20 10.740 11.115 1.849 1.00 0.30 H new ATOM 0 HG2 GLN A 20 10.866 12.474 4.559 1.00 0.37 H new ATOM 0 HG3 GLN A 20 11.919 12.827 3.203 1.00 0.37 H new ATOM 0 HE21 GLN A 20 10.036 14.578 4.644 1.00 1.68 H new ATOM 0 HE22 GLN A 20 8.927 15.200 3.417 1.00 1.68 H new ATOM 268 N GLN A 21 9.943 8.143 3.008 1.00 0.24 N ATOM 269 CA GLN A 21 9.818 6.793 2.490 1.00 0.22 C ATOM 270 C GLN A 21 8.387 6.305 2.628 1.00 0.21 C ATOM 271 O GLN A 21 7.855 5.619 1.756 1.00 0.25 O ATOM 272 CB GLN A 21 10.747 5.880 3.284 1.00 0.25 C ATOM 273 CG GLN A 21 12.219 6.221 3.144 1.00 0.28 C ATOM 274 CD GLN A 21 13.085 5.342 4.024 1.00 0.35 C ATOM 275 OE1 GLN A 21 12.741 4.196 4.295 1.00 1.22 O ATOM 276 NE2 GLN A 21 14.211 5.862 4.472 1.00 1.06 N ATOM 0 H GLN A 21 10.663 8.242 3.724 1.00 0.24 H new ATOM 0 HA GLN A 21 10.088 6.782 1.434 1.00 0.22 H new ATOM 0 HB2 GLN A 21 10.473 5.928 4.338 1.00 0.25 H new ATOM 0 HB3 GLN A 21 10.591 4.851 2.961 1.00 0.25 H new ATOM 0 HG2 GLN A 21 12.522 6.105 2.103 1.00 0.28 H new ATOM 0 HG3 GLN A 21 12.377 7.267 3.407 1.00 0.28 H new ATOM 0 HE21 GLN A 21 14.464 6.819 4.226 1.00 1.06 H new ATOM 0 HE22 GLN A 21 14.829 5.307 5.065 1.00 1.06 H new ATOM 285 N GLN A 22 7.780 6.663 3.746 1.00 0.21 N ATOM 286 CA GLN A 22 6.400 6.323 4.009 1.00 0.21 C ATOM 287 C GLN A 22 5.496 7.002 2.994 1.00 0.18 C ATOM 288 O GLN A 22 4.624 6.366 2.431 1.00 0.17 O ATOM 289 CB GLN A 22 6.025 6.732 5.423 1.00 0.27 C ATOM 290 CG GLN A 22 4.674 6.226 5.860 1.00 0.46 C ATOM 291 CD GLN A 22 3.677 7.333 6.142 1.00 0.92 C ATOM 292 OE1 GLN A 22 4.043 8.439 6.541 1.00 1.56 O ATOM 293 NE2 GLN A 22 2.402 7.041 5.936 1.00 1.60 N ATOM 0 H GLN A 22 8.230 7.195 4.491 1.00 0.21 H new ATOM 0 HA GLN A 22 6.272 5.244 3.917 1.00 0.21 H new ATOM 0 HB2 GLN A 22 6.783 6.361 6.113 1.00 0.27 H new ATOM 0 HB3 GLN A 22 6.036 7.820 5.493 1.00 0.27 H new ATOM 0 HG2 GLN A 22 4.271 5.573 5.086 1.00 0.46 H new ATOM 0 HG3 GLN A 22 4.795 5.619 6.757 1.00 0.46 H new ATOM 0 HE21 GLN A 22 2.138 6.113 5.605 1.00 1.60 H new ATOM 0 HE22 GLN A 22 1.683 7.744 6.108 1.00 1.60 H new ATOM 302 N GLN A 23 5.750 8.283 2.747 1.00 0.19 N ATOM 303 CA GLN A 23 4.963 9.091 1.814 1.00 0.18 C ATOM 304 C GLN A 23 4.842 8.476 0.431 1.00 0.15 C ATOM 305 O GLN A 23 3.796 8.575 -0.194 1.00 0.15 O ATOM 306 CB GLN A 23 5.590 10.445 1.676 1.00 0.20 C ATOM 307 CG GLN A 23 5.527 11.252 2.952 1.00 0.24 C ATOM 308 CD GLN A 23 6.256 12.575 2.857 1.00 0.30 C ATOM 309 OE1 GLN A 23 6.765 13.088 3.851 1.00 1.05 O ATOM 310 NE2 GLN A 23 6.307 13.141 1.660 1.00 1.24 N ATOM 0 H GLN A 23 6.512 8.796 3.190 1.00 0.19 H new ATOM 0 HA GLN A 23 3.959 9.152 2.233 1.00 0.18 H new ATOM 0 HB2 GLN A 23 6.631 10.329 1.376 1.00 0.20 H new ATOM 0 HB3 GLN A 23 5.088 10.994 0.879 1.00 0.20 H new ATOM 0 HG2 GLN A 23 4.483 11.437 3.206 1.00 0.24 H new ATOM 0 HG3 GLN A 23 5.954 10.667 3.766 1.00 0.24 H new ATOM 0 HE21 GLN A 23 5.872 12.682 0.860 1.00 1.24 H new ATOM 0 HE22 GLN A 23 6.782 14.036 1.539 1.00 1.24 H new ATOM 319 N THR A 24 5.917 7.885 -0.058 1.00 0.15 N ATOM 320 CA THR A 24 5.902 7.203 -1.340 1.00 0.14 C ATOM 321 C THR A 24 4.836 6.115 -1.363 1.00 0.12 C ATOM 322 O THR A 24 4.050 6.024 -2.303 1.00 0.12 O ATOM 323 CB THR A 24 7.289 6.609 -1.607 1.00 0.16 C ATOM 324 OG1 THR A 24 8.188 7.640 -2.033 1.00 0.19 O ATOM 325 CG2 THR A 24 7.234 5.496 -2.641 1.00 0.17 C ATOM 0 H THR A 24 6.819 7.864 0.418 1.00 0.15 H new ATOM 0 HA THR A 24 5.658 7.919 -2.125 1.00 0.14 H new ATOM 0 HB THR A 24 7.653 6.174 -0.676 1.00 0.16 H new ATOM 0 HG1 THR A 24 9.100 7.416 -1.751 1.00 0.19 H new ATOM 0 HG21 THR A 24 8.237 5.100 -2.803 1.00 0.17 H new ATOM 0 HG22 THR A 24 6.583 4.699 -2.283 1.00 0.17 H new ATOM 0 HG23 THR A 24 6.843 5.890 -3.579 1.00 0.17 H new ATOM 333 N LEU A 25 4.779 5.324 -0.308 1.00 0.12 N ATOM 334 CA LEU A 25 3.742 4.314 -0.183 1.00 0.11 C ATOM 335 C LEU A 25 2.440 4.998 0.162 1.00 0.11 C ATOM 336 O LEU A 25 1.392 4.675 -0.356 1.00 0.10 O ATOM 337 CB LEU A 25 4.099 3.344 0.917 1.00 0.12 C ATOM 338 CG LEU A 25 5.413 2.609 0.737 1.00 0.14 C ATOM 339 CD1 LEU A 25 6.029 2.344 2.094 1.00 0.32 C ATOM 340 CD2 LEU A 25 5.183 1.312 -0.015 1.00 0.39 C ATOM 0 H LEU A 25 5.435 5.360 0.472 1.00 0.12 H new ATOM 0 HA LEU A 25 3.647 3.769 -1.122 1.00 0.11 H new ATOM 0 HB2 LEU A 25 4.133 3.888 1.861 1.00 0.12 H new ATOM 0 HB3 LEU A 25 3.300 2.608 1.002 1.00 0.12 H new ATOM 0 HG LEU A 25 6.100 3.222 0.153 1.00 0.14 H new ATOM 0 HD11 LEU A 25 6.974 1.816 1.968 1.00 0.32 H new ATOM 0 HD12 LEU A 25 6.208 3.291 2.603 1.00 0.32 H new ATOM 0 HD13 LEU A 25 5.349 1.734 2.689 1.00 0.32 H new ATOM 0 HD21 LEU A 25 6.132 0.791 -0.140 1.00 0.39 H new ATOM 0 HD22 LEU A 25 4.494 0.682 0.548 1.00 0.39 H new ATOM 0 HD23 LEU A 25 4.757 1.530 -0.994 1.00 0.39 H new ATOM 352 N ALA A 26 2.541 5.994 1.010 1.00 0.12 N ATOM 353 CA ALA A 26 1.406 6.796 1.431 1.00 0.13 C ATOM 354 C ALA A 26 0.887 7.662 0.284 1.00 0.13 C ATOM 355 O ALA A 26 0.031 8.528 0.463 1.00 0.16 O ATOM 356 CB ALA A 26 1.828 7.642 2.622 1.00 0.16 C ATOM 0 H ALA A 26 3.424 6.278 1.435 1.00 0.12 H new ATOM 0 HA ALA A 26 0.584 6.144 1.725 1.00 0.13 H new ATOM 0 HB1 ALA A 26 0.987 8.252 2.952 1.00 0.16 H new ATOM 0 HB2 ALA A 26 2.146 6.991 3.436 1.00 0.16 H new ATOM 0 HB3 ALA A 26 2.655 8.291 2.333 1.00 0.16 H new ATOM 362 N THR A 27 1.430 7.401 -0.888 1.00 0.12 N ATOM 363 CA THR A 27 1.019 8.018 -2.115 1.00 0.12 C ATOM 364 C THR A 27 0.611 6.926 -3.089 1.00 0.11 C ATOM 365 O THR A 27 -0.465 6.957 -3.662 1.00 0.11 O ATOM 366 CB THR A 27 2.177 8.845 -2.711 1.00 0.15 C ATOM 367 OG1 THR A 27 2.329 10.076 -1.995 1.00 0.20 O ATOM 368 CG2 THR A 27 1.978 9.110 -4.191 1.00 0.15 C ATOM 0 H THR A 27 2.191 6.733 -1.007 1.00 0.12 H new ATOM 0 HA THR A 27 0.180 8.688 -1.928 1.00 0.12 H new ATOM 0 HB THR A 27 3.090 8.259 -2.606 1.00 0.15 H new ATOM 0 HG1 THR A 27 2.862 9.921 -1.188 1.00 0.20 H new ATOM 0 HG21 THR A 27 2.815 9.695 -4.572 1.00 0.15 H new ATOM 0 HG22 THR A 27 1.925 8.162 -4.726 1.00 0.15 H new ATOM 0 HG23 THR A 27 1.051 9.664 -4.340 1.00 0.15 H new ATOM 376 N LEU A 28 1.485 5.942 -3.218 1.00 0.09 N ATOM 377 CA LEU A 28 1.295 4.819 -4.100 1.00 0.09 C ATOM 378 C LEU A 28 0.193 3.904 -3.613 1.00 0.08 C ATOM 379 O LEU A 28 -0.634 3.447 -4.383 1.00 0.08 O ATOM 380 CB LEU A 28 2.580 4.027 -4.180 1.00 0.10 C ATOM 381 CG LEU A 28 2.365 2.572 -4.553 1.00 0.11 C ATOM 382 CD1 LEU A 28 2.416 2.372 -6.053 1.00 0.42 C ATOM 383 CD2 LEU A 28 3.338 1.679 -3.817 1.00 0.49 C ATOM 0 H LEU A 28 2.362 5.907 -2.699 1.00 0.09 H new ATOM 0 HA LEU A 28 1.013 5.207 -5.079 1.00 0.09 H new ATOM 0 HB2 LEU A 28 3.239 4.490 -4.915 1.00 0.10 H new ATOM 0 HB3 LEU A 28 3.090 4.077 -3.218 1.00 0.10 H new ATOM 0 HG LEU A 28 1.363 2.283 -4.237 1.00 0.11 H new ATOM 0 HD11 LEU A 28 2.258 1.319 -6.285 1.00 0.42 H new ATOM 0 HD12 LEU A 28 1.636 2.969 -6.526 1.00 0.42 H new ATOM 0 HD13 LEU A 28 3.390 2.684 -6.429 1.00 0.42 H new ATOM 0 HD21 LEU A 28 3.165 0.641 -4.100 1.00 0.49 H new ATOM 0 HD22 LEU A 28 4.358 1.961 -4.077 1.00 0.49 H new ATOM 0 HD23 LEU A 28 3.193 1.791 -2.742 1.00 0.49 H new ATOM 395 N VAL A 29 0.220 3.623 -2.334 1.00 0.08 N ATOM 396 CA VAL A 29 -0.744 2.734 -1.718 1.00 0.09 C ATOM 397 C VAL A 29 -2.121 3.360 -1.763 1.00 0.08 C ATOM 398 O VAL A 29 -3.143 2.684 -1.898 1.00 0.09 O ATOM 399 CB VAL A 29 -0.355 2.432 -0.262 1.00 0.10 C ATOM 400 CG1 VAL A 29 -1.491 1.744 0.477 1.00 0.11 C ATOM 401 CG2 VAL A 29 0.905 1.586 -0.236 1.00 0.10 C ATOM 0 H VAL A 29 0.910 4.003 -1.686 1.00 0.08 H new ATOM 0 HA VAL A 29 -0.754 1.796 -2.274 1.00 0.09 H new ATOM 0 HB VAL A 29 -0.158 3.373 0.251 1.00 0.10 H new ATOM 0 HG11 VAL A 29 -1.187 1.543 1.504 1.00 0.11 H new ATOM 0 HG12 VAL A 29 -2.369 2.390 0.478 1.00 0.11 H new ATOM 0 HG13 VAL A 29 -1.733 0.805 -0.021 1.00 0.11 H new ATOM 0 HG21 VAL A 29 1.179 1.373 0.797 1.00 0.10 H new ATOM 0 HG22 VAL A 29 0.725 0.650 -0.764 1.00 0.10 H new ATOM 0 HG23 VAL A 29 1.717 2.127 -0.722 1.00 0.10 H new ATOM 411 N ALA A 30 -2.132 4.668 -1.679 1.00 0.08 N ATOM 412 CA ALA A 30 -3.356 5.415 -1.772 1.00 0.08 C ATOM 413 C ALA A 30 -3.735 5.605 -3.221 1.00 0.09 C ATOM 414 O ALA A 30 -4.894 5.740 -3.549 1.00 0.10 O ATOM 415 CB ALA A 30 -3.189 6.743 -1.093 1.00 0.08 C ATOM 0 H ALA A 30 -1.297 5.239 -1.545 1.00 0.08 H new ATOM 0 HA ALA A 30 -4.155 4.864 -1.275 1.00 0.08 H new ATOM 0 HB1 ALA A 30 -4.118 7.308 -1.165 1.00 0.08 H new ATOM 0 HB2 ALA A 30 -2.940 6.586 -0.044 1.00 0.08 H new ATOM 0 HB3 ALA A 30 -2.387 7.301 -1.577 1.00 0.08 H new ATOM 421 N ALA A 31 -2.729 5.638 -4.069 1.00 0.08 N ATOM 422 CA ALA A 31 -2.920 5.645 -5.508 1.00 0.09 C ATOM 423 C ALA A 31 -3.536 4.320 -5.913 1.00 0.09 C ATOM 424 O ALA A 31 -4.407 4.243 -6.779 1.00 0.11 O ATOM 425 CB ALA A 31 -1.577 5.863 -6.193 1.00 0.10 C ATOM 0 H ALA A 31 -1.751 5.661 -3.781 1.00 0.08 H new ATOM 0 HA ALA A 31 -3.587 6.453 -5.810 1.00 0.09 H new ATOM 0 HB1 ALA A 31 -1.717 5.869 -7.274 1.00 0.10 H new ATOM 0 HB2 ALA A 31 -1.158 6.818 -5.876 1.00 0.10 H new ATOM 0 HB3 ALA A 31 -0.894 5.058 -5.920 1.00 0.10 H new ATOM 431 N ALA A 32 -3.056 3.287 -5.253 1.00 0.09 N ATOM 432 CA ALA A 32 -3.600 1.953 -5.353 1.00 0.10 C ATOM 433 C ALA A 32 -5.061 1.923 -4.924 1.00 0.09 C ATOM 434 O ALA A 32 -5.907 1.364 -5.621 1.00 0.10 O ATOM 435 CB ALA A 32 -2.775 1.029 -4.481 1.00 0.12 C ATOM 0 H ALA A 32 -2.260 3.355 -4.619 1.00 0.09 H new ATOM 0 HA ALA A 32 -3.557 1.624 -6.391 1.00 0.10 H new ATOM 0 HB1 ALA A 32 -3.173 0.016 -4.545 1.00 0.12 H new ATOM 0 HB2 ALA A 32 -1.740 1.034 -4.823 1.00 0.12 H new ATOM 0 HB3 ALA A 32 -2.818 1.371 -3.447 1.00 0.12 H new ATOM 441 N THR A 33 -5.368 2.533 -3.785 1.00 0.08 N ATOM 442 CA THR A 33 -6.739 2.545 -3.309 1.00 0.07 C ATOM 443 C THR A 33 -7.556 3.600 -4.055 1.00 0.08 C ATOM 444 O THR A 33 -8.782 3.534 -4.121 1.00 0.10 O ATOM 445 CB THR A 33 -6.815 2.795 -1.797 1.00 0.08 C ATOM 446 OG1 THR A 33 -5.857 1.972 -1.117 1.00 0.09 O ATOM 447 CG2 THR A 33 -8.212 2.485 -1.283 1.00 0.09 C ATOM 0 H THR A 33 -4.698 3.016 -3.186 1.00 0.08 H new ATOM 0 HA THR A 33 -7.160 1.559 -3.507 1.00 0.07 H new ATOM 0 HB THR A 33 -6.590 3.844 -1.604 1.00 0.08 H new ATOM 0 HG1 THR A 33 -4.952 2.298 -1.307 1.00 0.09 H new ATOM 0 HG21 THR A 33 -8.253 2.666 -0.209 1.00 0.09 H new ATOM 0 HG22 THR A 33 -8.936 3.126 -1.787 1.00 0.09 H new ATOM 0 HG23 THR A 33 -8.450 1.441 -1.484 1.00 0.09 H new ATOM 455 N ALA A 34 -6.878 4.573 -4.622 1.00 0.08 N ATOM 456 CA ALA A 34 -7.528 5.503 -5.510 1.00 0.09 C ATOM 457 C ALA A 34 -8.007 4.733 -6.729 1.00 0.11 C ATOM 458 O ALA A 34 -9.121 4.914 -7.202 1.00 0.20 O ATOM 459 CB ALA A 34 -6.579 6.637 -5.890 1.00 0.10 C ATOM 0 H ALA A 34 -5.881 4.738 -4.483 1.00 0.08 H new ATOM 0 HA ALA A 34 -8.384 5.966 -5.019 1.00 0.09 H new ATOM 0 HB1 ALA A 34 -7.089 7.329 -6.561 1.00 0.10 H new ATOM 0 HB2 ALA A 34 -6.267 7.168 -4.990 1.00 0.10 H new ATOM 0 HB3 ALA A 34 -5.702 6.226 -6.390 1.00 0.10 H new ATOM 465 N THR A 35 -7.167 3.809 -7.166 1.00 0.11 N ATOM 466 CA THR A 35 -7.466 2.947 -8.276 1.00 0.12 C ATOM 467 C THR A 35 -8.676 2.057 -7.981 1.00 0.11 C ATOM 468 O THR A 35 -9.652 2.058 -8.733 1.00 0.14 O ATOM 469 CB THR A 35 -6.241 2.072 -8.577 1.00 0.16 C ATOM 470 OG1 THR A 35 -5.329 2.765 -9.440 1.00 0.22 O ATOM 471 CG2 THR A 35 -6.663 0.750 -9.175 1.00 0.17 C ATOM 0 H THR A 35 -6.251 3.642 -6.749 1.00 0.11 H new ATOM 0 HA THR A 35 -7.708 3.566 -9.140 1.00 0.12 H new ATOM 0 HB THR A 35 -5.725 1.863 -7.640 1.00 0.16 H new ATOM 0 HG1 THR A 35 -4.786 3.386 -8.911 1.00 0.22 H new ATOM 0 HG21 THR A 35 -5.780 0.145 -9.381 1.00 0.17 H new ATOM 0 HG22 THR A 35 -7.308 0.222 -8.473 1.00 0.17 H new ATOM 0 HG23 THR A 35 -7.206 0.927 -10.104 1.00 0.17 H new ATOM 479 N VAL A 36 -8.605 1.322 -6.870 1.00 0.10 N ATOM 480 CA VAL A 36 -9.611 0.319 -6.534 1.00 0.11 C ATOM 481 C VAL A 36 -11.024 0.897 -6.527 1.00 0.13 C ATOM 482 O VAL A 36 -11.982 0.219 -6.899 1.00 0.17 O ATOM 483 CB VAL A 36 -9.330 -0.340 -5.163 1.00 0.09 C ATOM 484 CG1 VAL A 36 -8.109 -1.229 -5.194 1.00 0.18 C ATOM 485 CG2 VAL A 36 -9.203 0.682 -4.073 1.00 0.16 C ATOM 0 H VAL A 36 -7.854 1.405 -6.184 1.00 0.10 H new ATOM 0 HA VAL A 36 -9.546 -0.438 -7.316 1.00 0.11 H new ATOM 0 HB VAL A 36 -10.193 -0.970 -4.945 1.00 0.09 H new ATOM 0 HG11 VAL A 36 -7.954 -1.668 -4.209 1.00 0.18 H new ATOM 0 HG12 VAL A 36 -8.256 -2.023 -5.926 1.00 0.18 H new ATOM 0 HG13 VAL A 36 -7.236 -0.638 -5.470 1.00 0.18 H new ATOM 0 HG21 VAL A 36 -9.006 0.181 -3.125 1.00 0.16 H new ATOM 0 HG22 VAL A 36 -8.380 1.359 -4.303 1.00 0.16 H new ATOM 0 HG23 VAL A 36 -10.130 1.250 -3.997 1.00 0.16 H new ATOM 495 N LEU A 37 -11.147 2.150 -6.118 1.00 0.12 N ATOM 496 CA LEU A 37 -12.457 2.772 -5.957 1.00 0.16 C ATOM 497 C LEU A 37 -12.872 3.589 -7.181 1.00 0.25 C ATOM 498 O LEU A 37 -13.851 4.333 -7.128 1.00 0.65 O ATOM 499 CB LEU A 37 -12.432 3.668 -4.725 1.00 0.15 C ATOM 500 CG LEU A 37 -11.786 3.039 -3.501 1.00 0.13 C ATOM 501 CD1 LEU A 37 -11.565 4.086 -2.433 1.00 0.18 C ATOM 502 CD2 LEU A 37 -12.634 1.891 -2.981 1.00 0.15 C ATOM 0 H LEU A 37 -10.359 2.757 -5.891 1.00 0.12 H new ATOM 0 HA LEU A 37 -13.192 1.976 -5.840 1.00 0.16 H new ATOM 0 HB2 LEU A 37 -11.899 4.586 -4.970 1.00 0.15 H new ATOM 0 HB3 LEU A 37 -13.455 3.950 -4.476 1.00 0.15 H new ATOM 0 HG LEU A 37 -10.815 2.632 -3.784 1.00 0.13 H new ATOM 0 HD11 LEU A 37 -11.102 3.624 -1.561 1.00 0.18 H new ATOM 0 HD12 LEU A 37 -10.911 4.868 -2.820 1.00 0.18 H new ATOM 0 HD13 LEU A 37 -12.522 4.522 -2.147 1.00 0.18 H new ATOM 0 HD21 LEU A 37 -12.156 1.453 -2.105 1.00 0.15 H new ATOM 0 HD22 LEU A 37 -13.621 2.263 -2.708 1.00 0.15 H new ATOM 0 HD23 LEU A 37 -12.734 1.132 -3.757 1.00 0.15 H new ATOM 571 N PRO A 42 -4.832 10.101 -4.723 1.00 0.24 N ATOM 572 CA PRO A 42 -4.368 9.584 -3.444 1.00 0.27 C ATOM 573 C PRO A 42 -4.643 10.598 -2.339 1.00 0.40 C ATOM 574 O PRO A 42 -4.555 10.293 -1.154 1.00 0.50 O ATOM 575 CB PRO A 42 -2.858 9.388 -3.649 1.00 0.31 C ATOM 576 CG PRO A 42 -2.620 9.607 -5.109 1.00 0.29 C ATOM 577 CD PRO A 42 -3.725 10.506 -5.577 1.00 0.27 C ATOM 0 HA PRO A 42 -4.868 8.662 -3.147 1.00 0.27 H new ATOM 0 HB2 PRO A 42 -2.286 10.095 -3.048 1.00 0.31 H new ATOM 0 HB3 PRO A 42 -2.548 8.388 -3.347 1.00 0.31 H new ATOM 0 HG2 PRO A 42 -1.646 10.064 -5.281 1.00 0.29 H new ATOM 0 HG3 PRO A 42 -2.629 8.662 -5.652 1.00 0.29 H new ATOM 0 HD2 PRO A 42 -3.475 11.559 -5.448 1.00 0.27 H new ATOM 0 HD3 PRO A 42 -3.950 10.359 -6.633 1.00 0.27 H new ATOM 585 N GLU A 43 -4.980 11.812 -2.766 1.00 0.43 N ATOM 586 CA GLU A 43 -5.361 12.886 -1.861 1.00 0.55 C ATOM 587 C GLU A 43 -6.731 12.604 -1.259 1.00 0.52 C ATOM 588 O GLU A 43 -6.964 12.825 -0.071 1.00 0.61 O ATOM 589 CB GLU A 43 -5.396 14.212 -2.610 1.00 0.68 C ATOM 590 CG GLU A 43 -4.051 14.611 -3.155 1.00 0.69 C ATOM 591 CD GLU A 43 -3.037 14.880 -2.064 1.00 1.18 C ATOM 592 OE1 GLU A 43 -3.170 15.900 -1.361 1.00 1.38 O ATOM 593 OE2 GLU A 43 -2.104 14.065 -1.898 1.00 1.82 O ATOM 0 H GLU A 43 -4.996 12.076 -3.751 1.00 0.43 H new ATOM 0 HA GLU A 43 -4.624 12.945 -1.060 1.00 0.55 H new ATOM 0 HB2 GLU A 43 -6.109 14.141 -3.431 1.00 0.68 H new ATOM 0 HB3 GLU A 43 -5.758 14.993 -1.941 1.00 0.68 H new ATOM 0 HG2 GLU A 43 -3.678 13.820 -3.806 1.00 0.69 H new ATOM 0 HG3 GLU A 43 -4.163 15.504 -3.770 1.00 0.69 H new ATOM 600 N SER A 44 -7.628 12.107 -2.104 1.00 0.44 N ATOM 601 CA SER A 44 -8.980 11.762 -1.693 1.00 0.43 C ATOM 602 C SER A 44 -8.956 10.496 -0.841 1.00 0.35 C ATOM 603 O SER A 44 -9.886 10.209 -0.081 1.00 0.49 O ATOM 604 CB SER A 44 -9.855 11.564 -2.931 1.00 0.50 C ATOM 605 OG SER A 44 -11.218 11.371 -2.587 1.00 0.97 O ATOM 0 H SER A 44 -7.437 11.933 -3.091 1.00 0.44 H new ATOM 0 HA SER A 44 -9.398 12.571 -1.094 1.00 0.43 H new ATOM 0 HB2 SER A 44 -9.764 12.433 -3.583 1.00 0.50 H new ATOM 0 HB3 SER A 44 -9.497 10.703 -3.495 1.00 0.50 H new ATOM 0 HG SER A 44 -11.747 11.249 -3.403 1.00 0.97 H new ATOM 611 N ILE A 45 -7.872 9.747 -0.976 1.00 0.19 N ATOM 612 CA ILE A 45 -7.674 8.525 -0.217 1.00 0.13 C ATOM 613 C ILE A 45 -7.032 8.844 1.129 1.00 0.13 C ATOM 614 O ILE A 45 -5.807 8.810 1.272 1.00 0.19 O ATOM 615 CB ILE A 45 -6.784 7.537 -0.993 1.00 0.11 C ATOM 616 CG1 ILE A 45 -7.342 7.317 -2.398 1.00 0.12 C ATOM 617 CG2 ILE A 45 -6.660 6.209 -0.257 1.00 0.10 C ATOM 618 CD1 ILE A 45 -8.777 6.838 -2.431 1.00 0.11 C ATOM 0 H ILE A 45 -7.108 9.970 -1.614 1.00 0.19 H new ATOM 0 HA ILE A 45 -8.648 8.063 -0.054 1.00 0.13 H new ATOM 0 HB ILE A 45 -5.787 7.970 -1.071 1.00 0.11 H new ATOM 0 HG12 ILE A 45 -7.270 8.251 -2.955 1.00 0.12 H new ATOM 0 HG13 ILE A 45 -6.716 6.589 -2.915 1.00 0.12 H new ATOM 0 HG21 ILE A 45 -6.026 5.533 -0.830 1.00 0.10 H new ATOM 0 HG22 ILE A 45 -6.217 6.377 0.725 1.00 0.10 H new ATOM 0 HG23 ILE A 45 -7.648 5.765 -0.138 1.00 0.10 H new ATOM 0 HD11 ILE A 45 -9.093 6.708 -3.466 1.00 0.11 H new ATOM 0 HD12 ILE A 45 -8.855 5.887 -1.905 1.00 0.11 H new ATOM 0 HD13 ILE A 45 -9.418 7.574 -1.946 1.00 0.11 H new ATOM 630 N SER A 46 -7.860 9.180 2.101 1.00 0.11 N ATOM 631 CA SER A 46 -7.377 9.507 3.430 1.00 0.12 C ATOM 632 C SER A 46 -6.781 8.262 4.089 1.00 0.11 C ATOM 633 O SER A 46 -7.277 7.153 3.887 1.00 0.12 O ATOM 634 CB SER A 46 -8.519 10.069 4.262 1.00 0.16 C ATOM 635 OG SER A 46 -9.352 10.905 3.473 1.00 1.18 O ATOM 0 H SER A 46 -8.873 9.234 1.995 1.00 0.11 H new ATOM 0 HA SER A 46 -6.594 10.262 3.360 1.00 0.12 H new ATOM 0 HB2 SER A 46 -9.107 9.252 4.680 1.00 0.16 H new ATOM 0 HB3 SER A 46 -8.118 10.636 5.102 1.00 0.16 H new ATOM 0 HG SER A 46 -10.081 11.255 4.026 1.00 1.18 H new ATOM 641 N PRO A 47 -5.745 8.429 4.924 1.00 0.12 N ATOM 642 CA PRO A 47 -4.924 7.332 5.407 1.00 0.12 C ATOM 643 C PRO A 47 -5.444 6.771 6.705 1.00 0.10 C ATOM 644 O PRO A 47 -4.980 5.739 7.180 1.00 0.11 O ATOM 645 CB PRO A 47 -3.591 8.025 5.637 1.00 0.15 C ATOM 646 CG PRO A 47 -3.964 9.388 6.120 1.00 0.17 C ATOM 647 CD PRO A 47 -5.333 9.696 5.549 1.00 0.16 C ATOM 0 HA PRO A 47 -4.891 6.486 4.721 1.00 0.12 H new ATOM 0 HB2 PRO A 47 -2.988 7.493 6.373 1.00 0.15 H new ATOM 0 HB3 PRO A 47 -3.005 8.074 4.720 1.00 0.15 H new ATOM 0 HG2 PRO A 47 -3.984 9.420 7.209 1.00 0.17 H new ATOM 0 HG3 PRO A 47 -3.233 10.127 5.792 1.00 0.17 H new ATOM 0 HD2 PRO A 47 -6.031 10.004 6.327 1.00 0.16 H new ATOM 0 HD3 PRO A 47 -5.290 10.506 4.821 1.00 0.16 H new ATOM 655 N ALA A 48 -6.415 7.456 7.266 1.00 0.12 N ATOM 656 CA ALA A 48 -6.900 7.130 8.573 1.00 0.13 C ATOM 657 C ALA A 48 -8.409 6.913 8.556 1.00 0.13 C ATOM 658 O ALA A 48 -9.032 6.646 9.585 1.00 0.17 O ATOM 659 CB ALA A 48 -6.478 8.223 9.527 1.00 0.18 C ATOM 0 H ALA A 48 -6.883 8.248 6.826 1.00 0.12 H new ATOM 0 HA ALA A 48 -6.468 6.189 8.913 1.00 0.13 H new ATOM 0 HB1 ALA A 48 -6.839 7.991 10.529 1.00 0.18 H new ATOM 0 HB2 ALA A 48 -5.390 8.294 9.541 1.00 0.18 H new ATOM 0 HB3 ALA A 48 -6.899 9.174 9.200 1.00 0.18 H new ATOM 665 N THR A 49 -8.981 7.030 7.365 1.00 0.12 N ATOM 666 CA THR A 49 -10.381 6.744 7.136 1.00 0.12 C ATOM 667 C THR A 49 -10.657 5.254 7.286 1.00 0.10 C ATOM 668 O THR A 49 -11.647 4.865 7.904 1.00 0.10 O ATOM 669 CB THR A 49 -10.776 7.189 5.720 1.00 0.14 C ATOM 670 OG1 THR A 49 -10.907 8.613 5.663 1.00 0.20 O ATOM 671 CG2 THR A 49 -12.055 6.517 5.273 1.00 0.13 C ATOM 0 H THR A 49 -8.479 7.328 6.529 1.00 0.12 H new ATOM 0 HA THR A 49 -10.968 7.289 7.875 1.00 0.12 H new ATOM 0 HB THR A 49 -9.983 6.885 5.036 1.00 0.14 H new ATOM 0 HG1 THR A 49 -11.309 8.871 4.807 1.00 0.20 H new ATOM 0 HG21 THR A 49 -12.309 6.851 4.267 1.00 0.13 H new ATOM 0 HG22 THR A 49 -11.917 5.436 5.272 1.00 0.13 H new ATOM 0 HG23 THR A 49 -12.862 6.779 5.957 1.00 0.13 H new ATOM 679 N ALA A 50 -9.736 4.467 6.710 1.00 0.09 N ATOM 680 CA ALA A 50 -9.767 3.000 6.659 1.00 0.08 C ATOM 681 C ALA A 50 -10.262 2.521 5.316 1.00 0.08 C ATOM 682 O ALA A 50 -11.186 3.080 4.742 1.00 0.09 O ATOM 683 CB ALA A 50 -10.582 2.368 7.774 1.00 0.09 C ATOM 0 H ALA A 50 -8.914 4.854 6.247 1.00 0.09 H new ATOM 0 HA ALA A 50 -8.737 2.676 6.807 1.00 0.08 H new ATOM 0 HB1 ALA A 50 -10.559 1.283 7.671 1.00 0.09 H new ATOM 0 HB2 ALA A 50 -10.160 2.650 8.738 1.00 0.09 H new ATOM 0 HB3 ALA A 50 -11.613 2.717 7.714 1.00 0.09 H new ATOM 689 N PHE A 51 -9.599 1.490 4.824 1.00 0.08 N ATOM 690 CA PHE A 51 -9.952 0.844 3.569 1.00 0.09 C ATOM 691 C PHE A 51 -11.398 0.424 3.552 1.00 0.10 C ATOM 692 O PHE A 51 -12.109 0.640 2.575 1.00 0.10 O ATOM 693 CB PHE A 51 -9.082 -0.373 3.369 1.00 0.11 C ATOM 694 CG PHE A 51 -7.667 -0.015 3.112 1.00 0.11 C ATOM 695 CD1 PHE A 51 -7.350 0.874 2.110 1.00 0.11 C ATOM 696 CD2 PHE A 51 -6.663 -0.565 3.869 1.00 0.12 C ATOM 697 CE1 PHE A 51 -6.044 1.214 1.865 1.00 0.12 C ATOM 698 CE2 PHE A 51 -5.355 -0.234 3.636 1.00 0.13 C ATOM 699 CZ PHE A 51 -5.041 0.660 2.628 1.00 0.13 C ATOM 0 H PHE A 51 -8.792 1.072 5.288 1.00 0.08 H new ATOM 0 HA PHE A 51 -9.794 1.562 2.764 1.00 0.09 H new ATOM 0 HB2 PHE A 51 -9.139 -1.008 4.253 1.00 0.11 H new ATOM 0 HB3 PHE A 51 -9.465 -0.957 2.532 1.00 0.11 H new ATOM 0 HD1 PHE A 51 -8.137 1.308 1.511 1.00 0.11 H new ATOM 0 HD2 PHE A 51 -6.907 -1.265 4.655 1.00 0.12 H new ATOM 0 HE1 PHE A 51 -5.804 1.913 1.077 1.00 0.12 H new ATOM 0 HE2 PHE A 51 -4.571 -0.670 4.237 1.00 0.13 H new ATOM 0 HZ PHE A 51 -4.011 0.923 2.440 1.00 0.13 H new ATOM 709 N LYS A 52 -11.819 -0.192 4.637 1.00 0.11 N ATOM 710 CA LYS A 52 -13.198 -0.576 4.816 1.00 0.13 C ATOM 711 C LYS A 52 -14.112 0.610 4.582 1.00 0.12 C ATOM 712 O LYS A 52 -15.123 0.517 3.889 1.00 0.15 O ATOM 713 CB LYS A 52 -13.379 -1.063 6.240 1.00 0.17 C ATOM 714 CG LYS A 52 -12.548 -2.293 6.547 1.00 0.53 C ATOM 715 CD LYS A 52 -12.716 -2.757 7.979 1.00 0.64 C ATOM 716 CE LYS A 52 -12.145 -1.757 8.966 1.00 0.59 C ATOM 717 NZ LYS A 52 -12.121 -2.292 10.351 1.00 1.22 N ATOM 0 H LYS A 52 -11.212 -0.439 5.418 1.00 0.11 H new ATOM 0 HA LYS A 52 -13.450 -1.361 4.103 1.00 0.13 H new ATOM 0 HB2 LYS A 52 -13.107 -0.264 6.930 1.00 0.17 H new ATOM 0 HB3 LYS A 52 -14.432 -1.288 6.412 1.00 0.17 H new ATOM 0 HG2 LYS A 52 -12.832 -3.099 5.870 1.00 0.53 H new ATOM 0 HG3 LYS A 52 -11.497 -2.075 6.359 1.00 0.53 H new ATOM 0 HD2 LYS A 52 -13.774 -2.911 8.189 1.00 0.64 H new ATOM 0 HD3 LYS A 52 -12.221 -3.720 8.110 1.00 0.64 H new ATOM 0 HE2 LYS A 52 -11.133 -1.488 8.664 1.00 0.59 H new ATOM 0 HE3 LYS A 52 -12.739 -0.843 8.941 1.00 0.59 H new ATOM 0 HZ1 LYS A 52 -11.724 -1.577 10.993 1.00 1.22 H new ATOM 0 HZ2 LYS A 52 -13.089 -2.525 10.650 1.00 1.22 H new ATOM 0 HZ3 LYS A 52 -11.533 -3.149 10.382 1.00 1.22 H new ATOM 731 N ASP A 53 -13.706 1.735 5.144 1.00 0.11 N ATOM 732 CA ASP A 53 -14.493 2.950 5.093 1.00 0.11 C ATOM 733 C ASP A 53 -14.325 3.638 3.741 1.00 0.10 C ATOM 734 O ASP A 53 -15.034 4.592 3.409 1.00 0.18 O ATOM 735 CB ASP A 53 -14.077 3.897 6.222 1.00 0.12 C ATOM 736 CG ASP A 53 -14.444 3.376 7.599 1.00 0.58 C ATOM 737 OD1 ASP A 53 -13.748 2.474 8.105 1.00 1.14 O ATOM 738 OD2 ASP A 53 -15.419 3.882 8.195 1.00 0.67 O ATOM 0 H ASP A 53 -12.824 1.830 5.647 1.00 0.11 H new ATOM 0 HA ASP A 53 -15.543 2.688 5.222 1.00 0.11 H new ATOM 0 HB2 ASP A 53 -13.000 4.058 6.176 1.00 0.12 H new ATOM 0 HB3 ASP A 53 -14.551 4.867 6.068 1.00 0.12 H new ATOM 743 N LEU A 54 -13.375 3.132 2.969 1.00 0.08 N ATOM 744 CA LEU A 54 -13.057 3.664 1.653 1.00 0.08 C ATOM 745 C LEU A 54 -13.849 2.947 0.576 1.00 0.08 C ATOM 746 O LEU A 54 -14.127 3.511 -0.480 1.00 0.10 O ATOM 747 CB LEU A 54 -11.556 3.516 1.391 1.00 0.08 C ATOM 748 CG LEU A 54 -10.683 4.588 2.035 1.00 0.09 C ATOM 749 CD1 LEU A 54 -9.229 4.167 2.036 1.00 0.10 C ATOM 750 CD2 LEU A 54 -10.844 5.903 1.306 1.00 0.12 C ATOM 0 H LEU A 54 -12.799 2.335 3.240 1.00 0.08 H new ATOM 0 HA LEU A 54 -13.328 4.720 1.626 1.00 0.08 H new ATOM 0 HB2 LEU A 54 -11.233 2.540 1.753 1.00 0.08 H new ATOM 0 HB3 LEU A 54 -11.387 3.529 0.314 1.00 0.08 H new ATOM 0 HG LEU A 54 -11.005 4.715 3.068 1.00 0.09 H new ATOM 0 HD11 LEU A 54 -8.625 4.947 2.500 1.00 0.10 H new ATOM 0 HD12 LEU A 54 -9.119 3.240 2.598 1.00 0.10 H new ATOM 0 HD13 LEU A 54 -8.895 4.011 1.010 1.00 0.10 H new ATOM 0 HD21 LEU A 54 -10.215 6.659 1.776 1.00 0.12 H new ATOM 0 HD22 LEU A 54 -10.547 5.780 0.265 1.00 0.12 H new ATOM 0 HD23 LEU A 54 -11.886 6.219 1.351 1.00 0.12 H new ATOM 762 N GLY A 55 -14.230 1.711 0.854 1.00 0.09 N ATOM 763 CA GLY A 55 -14.956 0.935 -0.124 1.00 0.10 C ATOM 764 C GLY A 55 -14.289 -0.388 -0.382 1.00 0.10 C ATOM 765 O GLY A 55 -14.765 -1.193 -1.182 1.00 0.15 O ATOM 0 H GLY A 55 -14.050 1.233 1.737 1.00 0.09 H new ATOM 0 HA2 GLY A 55 -15.975 0.768 0.226 1.00 0.10 H new ATOM 0 HA3 GLY A 55 -15.027 1.496 -1.056 1.00 0.10 H new ATOM 769 N ILE A 56 -13.170 -0.601 0.291 1.00 0.09 N ATOM 770 CA ILE A 56 -12.454 -1.856 0.207 1.00 0.09 C ATOM 771 C ILE A 56 -13.288 -2.985 0.807 1.00 0.14 C ATOM 772 O ILE A 56 -13.383 -3.119 2.031 1.00 0.32 O ATOM 773 CB ILE A 56 -11.103 -1.794 0.951 1.00 0.10 C ATOM 774 CG1 ILE A 56 -10.098 -0.858 0.284 1.00 0.11 C ATOM 775 CG2 ILE A 56 -10.519 -3.166 1.088 1.00 0.15 C ATOM 776 CD1 ILE A 56 -10.179 -0.822 -1.220 1.00 0.10 C ATOM 0 H ILE A 56 -12.738 0.088 0.906 1.00 0.09 H new ATOM 0 HA ILE A 56 -12.266 -2.046 -0.850 1.00 0.09 H new ATOM 0 HB ILE A 56 -11.310 -1.384 1.939 1.00 0.10 H new ATOM 0 HG12 ILE A 56 -10.251 0.151 0.667 1.00 0.11 H new ATOM 0 HG13 ILE A 56 -9.092 -1.160 0.574 1.00 0.11 H new ATOM 0 HG21 ILE A 56 -9.567 -3.105 1.615 1.00 0.15 H new ATOM 0 HG22 ILE A 56 -11.205 -3.799 1.651 1.00 0.15 H new ATOM 0 HG23 ILE A 56 -10.360 -3.594 0.098 1.00 0.15 H new ATOM 0 HD11 ILE A 56 -9.430 -0.132 -1.608 1.00 0.10 H new ATOM 0 HD12 ILE A 56 -9.995 -1.820 -1.618 1.00 0.10 H new ATOM 0 HD13 ILE A 56 -11.171 -0.488 -1.523 1.00 0.10 H new ATOM 788 N ASP A 57 -13.924 -3.774 -0.042 1.00 0.19 N ATOM 789 CA ASP A 57 -14.674 -4.926 0.437 1.00 0.28 C ATOM 790 C ASP A 57 -14.273 -6.189 -0.313 1.00 0.28 C ATOM 791 O ASP A 57 -14.910 -6.565 -1.298 1.00 0.67 O ATOM 792 CB ASP A 57 -16.179 -4.687 0.303 1.00 0.52 C ATOM 793 CG ASP A 57 -16.991 -5.729 1.046 1.00 1.48 C ATOM 794 OD1 ASP A 57 -17.099 -5.624 2.286 1.00 2.34 O ATOM 795 OD2 ASP A 57 -17.532 -6.651 0.398 1.00 1.95 O ATOM 0 H ASP A 57 -13.938 -3.643 -1.053 1.00 0.19 H new ATOM 0 HA ASP A 57 -14.436 -5.063 1.492 1.00 0.28 H new ATOM 0 HB2 ASP A 57 -16.424 -3.696 0.686 1.00 0.52 H new ATOM 0 HB3 ASP A 57 -16.455 -4.698 -0.752 1.00 0.52 H new ATOM 800 N SER A 58 -13.200 -6.821 0.162 1.00 0.23 N ATOM 801 CA SER A 58 -12.697 -8.085 -0.386 1.00 0.26 C ATOM 802 C SER A 58 -12.104 -7.919 -1.788 1.00 0.19 C ATOM 803 O SER A 58 -10.893 -8.030 -1.969 1.00 0.17 O ATOM 804 CB SER A 58 -13.791 -9.139 -0.400 1.00 0.36 C ATOM 805 OG SER A 58 -14.371 -9.299 0.887 1.00 1.25 O ATOM 0 H SER A 58 -12.649 -6.469 0.945 1.00 0.23 H new ATOM 0 HA SER A 58 -11.892 -8.414 0.271 1.00 0.26 H new ATOM 0 HB2 SER A 58 -14.562 -8.856 -1.116 1.00 0.36 H new ATOM 0 HB3 SER A 58 -13.378 -10.090 -0.736 1.00 0.36 H new ATOM 0 HG SER A 58 -15.073 -9.982 0.847 1.00 1.25 H new ATOM 811 N LEU A 59 -12.957 -7.632 -2.765 1.00 0.22 N ATOM 812 CA LEU A 59 -12.545 -7.537 -4.165 1.00 0.20 C ATOM 813 C LEU A 59 -11.479 -6.483 -4.333 1.00 0.14 C ATOM 814 O LEU A 59 -10.405 -6.740 -4.876 1.00 0.14 O ATOM 815 CB LEU A 59 -13.717 -7.148 -5.062 1.00 0.23 C ATOM 816 CG LEU A 59 -14.822 -8.190 -5.259 1.00 0.30 C ATOM 817 CD1 LEU A 59 -15.448 -8.610 -3.942 1.00 1.12 C ATOM 818 CD2 LEU A 59 -15.880 -7.628 -6.188 1.00 1.18 C ATOM 0 H LEU A 59 -13.951 -7.459 -2.612 1.00 0.22 H new ATOM 0 HA LEU A 59 -12.166 -8.518 -4.450 1.00 0.20 H new ATOM 0 HB2 LEU A 59 -14.172 -6.246 -4.652 1.00 0.23 H new ATOM 0 HB3 LEU A 59 -13.320 -6.887 -6.043 1.00 0.23 H new ATOM 0 HG LEU A 59 -14.375 -9.081 -5.700 1.00 0.30 H new ATOM 0 HD11 LEU A 59 -16.226 -9.350 -4.129 1.00 1.12 H new ATOM 0 HD12 LEU A 59 -14.683 -9.043 -3.297 1.00 1.12 H new ATOM 0 HD13 LEU A 59 -15.885 -7.739 -3.453 1.00 1.12 H new ATOM 0 HD21 LEU A 59 -16.668 -8.367 -6.331 1.00 1.18 H new ATOM 0 HD22 LEU A 59 -16.305 -6.724 -5.751 1.00 1.18 H new ATOM 0 HD23 LEU A 59 -15.429 -7.388 -7.151 1.00 1.18 H new ATOM 830 N THR A 60 -11.780 -5.295 -3.845 1.00 0.12 N ATOM 831 CA THR A 60 -10.866 -4.187 -3.975 1.00 0.10 C ATOM 832 C THR A 60 -9.765 -4.279 -2.941 1.00 0.09 C ATOM 833 O THR A 60 -8.790 -3.546 -2.998 1.00 0.10 O ATOM 834 CB THR A 60 -11.583 -2.845 -3.858 1.00 0.12 C ATOM 835 OG1 THR A 60 -12.636 -2.936 -2.890 1.00 0.16 O ATOM 836 CG2 THR A 60 -12.131 -2.438 -5.212 1.00 0.16 C ATOM 0 H THR A 60 -12.649 -5.077 -3.357 1.00 0.12 H new ATOM 0 HA THR A 60 -10.426 -4.246 -4.970 1.00 0.10 H new ATOM 0 HB THR A 60 -10.877 -2.084 -3.526 1.00 0.12 H new ATOM 0 HG1 THR A 60 -13.091 -2.071 -2.819 1.00 0.16 H new ATOM 0 HG21 THR A 60 -12.642 -1.479 -5.124 1.00 0.16 H new ATOM 0 HG22 THR A 60 -11.311 -2.348 -5.924 1.00 0.16 H new ATOM 0 HG23 THR A 60 -12.834 -3.194 -5.562 1.00 0.16 H new ATOM 844 N ALA A 61 -9.928 -5.196 -2.001 1.00 0.09 N ATOM 845 CA ALA A 61 -8.874 -5.486 -1.051 1.00 0.09 C ATOM 846 C ALA A 61 -7.845 -6.385 -1.709 1.00 0.09 C ATOM 847 O ALA A 61 -6.644 -6.260 -1.470 1.00 0.12 O ATOM 848 CB ALA A 61 -9.426 -6.136 0.205 1.00 0.10 C ATOM 0 H ALA A 61 -10.777 -5.748 -1.878 1.00 0.09 H new ATOM 0 HA ALA A 61 -8.403 -4.550 -0.752 1.00 0.09 H new ATOM 0 HB1 ALA A 61 -8.610 -6.341 0.898 1.00 0.10 H new ATOM 0 HB2 ALA A 61 -10.143 -5.464 0.677 1.00 0.10 H new ATOM 0 HB3 ALA A 61 -9.923 -7.070 -0.057 1.00 0.10 H new ATOM 854 N LEU A 62 -8.328 -7.300 -2.542 1.00 0.10 N ATOM 855 CA LEU A 62 -7.465 -8.158 -3.318 1.00 0.11 C ATOM 856 C LEU A 62 -6.850 -7.367 -4.465 1.00 0.11 C ATOM 857 O LEU A 62 -5.671 -7.496 -4.744 1.00 0.13 O ATOM 858 CB LEU A 62 -8.260 -9.330 -3.881 1.00 0.14 C ATOM 859 CG LEU A 62 -7.489 -10.637 -4.114 1.00 0.20 C ATOM 860 CD1 LEU A 62 -5.986 -10.401 -4.145 1.00 0.53 C ATOM 861 CD2 LEU A 62 -7.859 -11.659 -3.055 1.00 0.52 C ATOM 0 H LEU A 62 -9.324 -7.461 -2.692 1.00 0.10 H new ATOM 0 HA LEU A 62 -6.674 -8.539 -2.672 1.00 0.11 H new ATOM 0 HB2 LEU A 62 -9.086 -9.539 -3.201 1.00 0.14 H new ATOM 0 HB3 LEU A 62 -8.698 -9.020 -4.830 1.00 0.14 H new ATOM 0 HG LEU A 62 -7.774 -11.029 -5.090 1.00 0.20 H new ATOM 0 HD11 LEU A 62 -5.472 -11.348 -4.312 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -5.743 -9.709 -4.952 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -5.665 -9.977 -3.194 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -7.306 -12.582 -3.231 1.00 0.52 H new ATOM 0 HD22 LEU A 62 -7.609 -11.268 -2.069 1.00 0.52 H new ATOM 0 HD23 LEU A 62 -8.929 -11.862 -3.104 1.00 0.52 H new ATOM 873 N GLU A 63 -7.648 -6.556 -5.140 1.00 0.10 N ATOM 874 CA GLU A 63 -7.154 -5.703 -6.191 1.00 0.11 C ATOM 875 C GLU A 63 -6.186 -4.677 -5.605 1.00 0.10 C ATOM 876 O GLU A 63 -5.194 -4.308 -6.239 1.00 0.12 O ATOM 877 CB GLU A 63 -8.369 -5.048 -6.850 1.00 0.14 C ATOM 878 CG GLU A 63 -8.092 -3.705 -7.454 1.00 0.41 C ATOM 879 CD GLU A 63 -7.386 -3.779 -8.793 1.00 0.59 C ATOM 880 OE1 GLU A 63 -6.160 -3.547 -8.827 1.00 0.72 O ATOM 881 OE2 GLU A 63 -8.042 -4.074 -9.809 1.00 0.83 O ATOM 0 H GLU A 63 -8.651 -6.476 -4.971 1.00 0.10 H new ATOM 0 HA GLU A 63 -6.599 -6.263 -6.943 1.00 0.11 H new ATOM 0 HB2 GLU A 63 -8.749 -5.712 -7.627 1.00 0.14 H new ATOM 0 HB3 GLU A 63 -9.159 -4.943 -6.106 1.00 0.14 H new ATOM 0 HG2 GLU A 63 -9.033 -3.170 -7.578 1.00 0.41 H new ATOM 0 HG3 GLU A 63 -7.483 -3.123 -6.763 1.00 0.41 H new ATOM 888 N LEU A 64 -6.458 -4.243 -4.372 1.00 0.09 N ATOM 889 CA LEU A 64 -5.498 -3.443 -3.631 1.00 0.09 C ATOM 890 C LEU A 64 -4.219 -4.237 -3.517 1.00 0.12 C ATOM 891 O LEU A 64 -3.134 -3.773 -3.858 1.00 0.17 O ATOM 892 CB LEU A 64 -6.003 -3.125 -2.219 1.00 0.12 C ATOM 893 CG LEU A 64 -6.027 -1.646 -1.851 1.00 0.17 C ATOM 894 CD1 LEU A 64 -6.475 -1.467 -0.407 1.00 0.43 C ATOM 895 CD2 LEU A 64 -4.652 -1.045 -2.068 1.00 0.44 C ATOM 0 H LEU A 64 -7.328 -4.433 -3.875 1.00 0.09 H new ATOM 0 HA LEU A 64 -5.343 -2.502 -4.158 1.00 0.09 H new ATOM 0 HB2 LEU A 64 -7.012 -3.525 -2.114 1.00 0.12 H new ATOM 0 HB3 LEU A 64 -5.375 -3.651 -1.500 1.00 0.12 H new ATOM 0 HG LEU A 64 -6.741 -1.128 -2.491 1.00 0.17 H new ATOM 0 HD11 LEU A 64 -6.487 -0.406 -0.159 1.00 0.43 H new ATOM 0 HD12 LEU A 64 -7.476 -1.880 -0.283 1.00 0.43 H new ATOM 0 HD13 LEU A 64 -5.783 -1.987 0.256 1.00 0.43 H new ATOM 0 HD21 LEU A 64 -4.671 0.012 -1.804 1.00 0.44 H new ATOM 0 HD22 LEU A 64 -3.926 -1.562 -1.441 1.00 0.44 H new ATOM 0 HD23 LEU A 64 -4.369 -1.153 -3.115 1.00 0.44 H new ATOM 907 N ARG A 65 -4.405 -5.469 -3.091 1.00 0.12 N ATOM 908 CA ARG A 65 -3.314 -6.408 -2.846 1.00 0.15 C ATOM 909 C ARG A 65 -2.489 -6.582 -4.109 1.00 0.16 C ATOM 910 O ARG A 65 -1.263 -6.463 -4.099 1.00 0.19 O ATOM 911 CB ARG A 65 -3.885 -7.762 -2.365 1.00 0.18 C ATOM 912 CG ARG A 65 -2.843 -8.862 -2.164 1.00 0.33 C ATOM 913 CD ARG A 65 -2.525 -9.600 -3.460 1.00 0.43 C ATOM 914 NE ARG A 65 -1.438 -10.560 -3.297 1.00 0.78 N ATOM 915 CZ ARG A 65 -0.967 -11.331 -4.277 1.00 1.35 C ATOM 916 NH1 ARG A 65 -1.487 -11.261 -5.497 1.00 1.63 N ATOM 917 NH2 ARG A 65 0.032 -12.171 -4.032 1.00 1.72 N ATOM 0 H ARG A 65 -5.328 -5.858 -2.901 1.00 0.12 H new ATOM 0 HA ARG A 65 -2.664 -6.014 -2.065 1.00 0.15 H new ATOM 0 HB2 ARG A 65 -4.412 -7.604 -1.424 1.00 0.18 H new ATOM 0 HB3 ARG A 65 -4.622 -8.107 -3.090 1.00 0.18 H new ATOM 0 HG2 ARG A 65 -1.928 -8.425 -1.764 1.00 0.33 H new ATOM 0 HG3 ARG A 65 -3.207 -9.574 -1.423 1.00 0.33 H new ATOM 0 HD2 ARG A 65 -3.417 -10.120 -3.808 1.00 0.43 H new ATOM 0 HD3 ARG A 65 -2.256 -8.878 -4.231 1.00 0.43 H new ATOM 0 HE ARG A 65 -1.012 -10.646 -2.374 1.00 0.78 H new ATOM 0 HH11 ARG A 65 -2.252 -10.614 -5.689 1.00 1.63 H new ATOM 0 HH12 ARG A 65 -1.121 -11.854 -6.242 1.00 1.63 H new ATOM 0 HH21 ARG A 65 0.436 -12.224 -3.097 1.00 1.72 H new ATOM 0 HH22 ARG A 65 0.395 -12.763 -4.779 1.00 1.72 H new ATOM 931 N ASN A 66 -3.198 -6.859 -5.183 1.00 0.14 N ATOM 932 CA ASN A 66 -2.619 -7.074 -6.493 1.00 0.16 C ATOM 933 C ASN A 66 -1.803 -5.875 -6.960 1.00 0.16 C ATOM 934 O ASN A 66 -0.793 -6.037 -7.644 1.00 0.21 O ATOM 935 CB ASN A 66 -3.744 -7.413 -7.473 1.00 0.20 C ATOM 936 CG ASN A 66 -4.204 -8.848 -7.309 1.00 0.32 C ATOM 937 OD1 ASN A 66 -3.432 -9.713 -6.895 1.00 0.83 O ATOM 938 ND2 ASN A 66 -5.462 -9.113 -7.616 1.00 0.34 N ATOM 0 H ASN A 66 -4.214 -6.943 -5.170 1.00 0.14 H new ATOM 0 HA ASN A 66 -1.919 -7.908 -6.443 1.00 0.16 H new ATOM 0 HB2 ASN A 66 -4.585 -6.739 -7.312 1.00 0.20 H new ATOM 0 HB3 ASN A 66 -3.399 -7.254 -8.495 1.00 0.20 H new ATOM 0 HD21 ASN A 66 -5.823 -10.061 -7.513 1.00 0.34 H new ATOM 0 HD22 ASN A 66 -6.071 -8.369 -7.956 1.00 0.34 H new ATOM 945 N THR A 67 -2.223 -4.674 -6.587 1.00 0.14 N ATOM 946 CA THR A 67 -1.448 -3.486 -6.897 1.00 0.15 C ATOM 947 C THR A 67 -0.260 -3.349 -5.945 1.00 0.16 C ATOM 948 O THR A 67 0.887 -3.246 -6.379 1.00 0.21 O ATOM 949 CB THR A 67 -2.313 -2.218 -6.821 1.00 0.17 C ATOM 950 OG1 THR A 67 -3.442 -2.341 -7.696 1.00 0.22 O ATOM 951 CG2 THR A 67 -1.504 -0.980 -7.190 1.00 0.19 C ATOM 0 H THR A 67 -3.087 -4.500 -6.075 1.00 0.14 H new ATOM 0 HA THR A 67 -1.080 -3.597 -7.917 1.00 0.15 H new ATOM 0 HB THR A 67 -2.661 -2.106 -5.794 1.00 0.17 H new ATOM 0 HG1 THR A 67 -4.087 -2.971 -7.312 1.00 0.22 H new ATOM 0 HG21 THR A 67 -2.141 -0.097 -7.128 1.00 0.19 H new ATOM 0 HG22 THR A 67 -0.667 -0.873 -6.500 1.00 0.19 H new ATOM 0 HG23 THR A 67 -1.125 -1.083 -8.207 1.00 0.19 H new ATOM 959 N LEU A 68 -0.547 -3.364 -4.650 1.00 0.17 N ATOM 960 CA LEU A 68 0.471 -3.188 -3.616 1.00 0.20 C ATOM 961 C LEU A 68 1.658 -4.099 -3.838 1.00 0.20 C ATOM 962 O LEU A 68 2.780 -3.638 -4.035 1.00 0.23 O ATOM 963 CB LEU A 68 -0.095 -3.531 -2.248 1.00 0.30 C ATOM 964 CG LEU A 68 -1.370 -2.814 -1.862 1.00 0.79 C ATOM 965 CD1 LEU A 68 -2.036 -3.566 -0.728 1.00 1.38 C ATOM 966 CD2 LEU A 68 -1.073 -1.377 -1.467 1.00 1.40 C ATOM 0 H LEU A 68 -1.490 -3.498 -4.284 1.00 0.17 H new ATOM 0 HA LEU A 68 0.784 -2.145 -3.667 1.00 0.20 H new ATOM 0 HB2 LEU A 68 -0.279 -4.605 -2.211 1.00 0.30 H new ATOM 0 HB3 LEU A 68 0.664 -3.312 -1.497 1.00 0.30 H new ATOM 0 HG LEU A 68 -2.048 -2.786 -2.715 1.00 0.79 H new ATOM 0 HD11 LEU A 68 -2.956 -3.055 -0.444 1.00 1.38 H new ATOM 0 HD12 LEU A 68 -2.269 -4.580 -1.052 1.00 1.38 H new ATOM 0 HD13 LEU A 68 -1.363 -3.604 0.128 1.00 1.38 H new ATOM 0 HD21 LEU A 68 -2.001 -0.876 -1.192 1.00 1.40 H new ATOM 0 HD22 LEU A 68 -0.390 -1.367 -0.618 1.00 1.40 H new ATOM 0 HD23 LEU A 68 -0.614 -0.856 -2.307 1.00 1.40 H new ATOM 978 N THR A 69 1.389 -5.396 -3.799 1.00 0.22 N ATOM 979 CA THR A 69 2.427 -6.404 -3.852 1.00 0.25 C ATOM 980 C THR A 69 3.219 -6.299 -5.160 1.00 0.25 C ATOM 981 O THR A 69 4.368 -6.727 -5.239 1.00 0.33 O ATOM 982 CB THR A 69 1.810 -7.818 -3.685 1.00 0.34 C ATOM 983 OG1 THR A 69 2.774 -8.733 -3.162 1.00 1.01 O ATOM 984 CG2 THR A 69 1.267 -8.353 -5.003 1.00 0.65 C ATOM 0 H THR A 69 0.444 -5.775 -3.730 1.00 0.22 H new ATOM 0 HA THR A 69 3.121 -6.234 -3.029 1.00 0.25 H new ATOM 0 HB THR A 69 0.982 -7.725 -2.983 1.00 0.34 H new ATOM 0 HG1 THR A 69 2.365 -9.618 -3.063 1.00 1.01 H new ATOM 0 HG21 THR A 69 0.843 -9.345 -4.846 1.00 0.65 H new ATOM 0 HG22 THR A 69 0.493 -7.683 -5.377 1.00 0.65 H new ATOM 0 HG23 THR A 69 2.076 -8.415 -5.731 1.00 0.65 H new ATOM 992 N HIS A 70 2.601 -5.701 -6.174 1.00 0.21 N ATOM 993 CA HIS A 70 3.257 -5.480 -7.452 1.00 0.22 C ATOM 994 C HIS A 70 4.224 -4.306 -7.365 1.00 0.21 C ATOM 995 O HIS A 70 5.349 -4.386 -7.839 1.00 0.28 O ATOM 996 CB HIS A 70 2.215 -5.203 -8.544 1.00 0.24 C ATOM 997 CG HIS A 70 2.799 -5.051 -9.919 1.00 0.30 C ATOM 998 ND1 HIS A 70 2.934 -6.098 -10.804 1.00 0.39 N ATOM 999 CD2 HIS A 70 3.282 -3.959 -10.557 1.00 0.34 C ATOM 1000 CE1 HIS A 70 3.474 -5.656 -11.924 1.00 0.45 C ATOM 1001 NE2 HIS A 70 3.695 -4.362 -11.800 1.00 0.41 N ATOM 0 H HIS A 70 1.641 -5.360 -6.131 1.00 0.21 H new ATOM 0 HA HIS A 70 3.816 -6.381 -7.705 1.00 0.22 H new ATOM 0 HB2 HIS A 70 1.491 -6.017 -8.556 1.00 0.24 H new ATOM 0 HB3 HIS A 70 1.669 -4.294 -8.289 1.00 0.24 H new ATOM 0 HD2 HIS A 70 3.332 -2.956 -10.160 1.00 0.34 H new ATOM 0 HE1 HIS A 70 3.697 -6.254 -12.795 1.00 0.45 H new ATOM 0 HE2 HIS A 70 4.106 -3.759 -12.513 1.00 0.41 H new ATOM 1010 N ASN A 71 3.771 -3.222 -6.751 1.00 0.19 N ATOM 1011 CA ASN A 71 4.547 -1.983 -6.697 1.00 0.22 C ATOM 1012 C ASN A 71 5.639 -2.042 -5.645 1.00 0.20 C ATOM 1013 O ASN A 71 6.600 -1.275 -5.690 1.00 0.25 O ATOM 1014 CB ASN A 71 3.636 -0.796 -6.426 1.00 0.32 C ATOM 1015 CG ASN A 71 2.767 -0.459 -7.618 1.00 0.61 C ATOM 1016 OD1 ASN A 71 3.142 0.338 -8.476 1.00 1.44 O ATOM 1017 ND2 ASN A 71 1.610 -1.076 -7.685 1.00 0.22 N ATOM 0 H ASN A 71 2.867 -3.172 -6.281 1.00 0.19 H new ATOM 0 HA ASN A 71 5.024 -1.860 -7.669 1.00 0.22 H new ATOM 0 HB2 ASN A 71 3.002 -1.015 -5.567 1.00 0.32 H new ATOM 0 HB3 ASN A 71 4.241 0.072 -6.163 1.00 0.32 H new ATOM 0 HD21 ASN A 71 0.984 -0.901 -8.471 1.00 0.22 H new ATOM 0 HD22 ASN A 71 1.338 -1.730 -6.951 1.00 0.22 H new ATOM 1024 N THR A 72 5.489 -2.954 -4.703 1.00 0.18 N ATOM 1025 CA THR A 72 6.423 -3.076 -3.612 1.00 0.19 C ATOM 1026 C THR A 72 7.245 -4.324 -3.754 1.00 0.23 C ATOM 1027 O THR A 72 8.147 -4.573 -2.965 1.00 0.25 O ATOM 1028 CB THR A 72 5.667 -3.086 -2.290 1.00 0.19 C ATOM 1029 OG1 THR A 72 4.709 -4.153 -2.299 1.00 0.21 O ATOM 1030 CG2 THR A 72 4.951 -1.754 -2.110 1.00 0.16 C ATOM 0 H THR A 72 4.721 -3.624 -4.677 1.00 0.18 H new ATOM 0 HA THR A 72 7.100 -2.222 -3.631 1.00 0.19 H new ATOM 0 HB THR A 72 6.366 -3.235 -1.467 1.00 0.19 H new ATOM 0 HG1 THR A 72 3.846 -3.815 -2.619 1.00 0.21 H new ATOM 0 HG21 THR A 72 4.409 -1.757 -1.165 1.00 0.16 H new ATOM 0 HG22 THR A 72 5.682 -0.946 -2.106 1.00 0.16 H new ATOM 0 HG23 THR A 72 4.249 -1.604 -2.930 1.00 0.16 H new ATOM 1038 N GLY A 73 6.894 -5.131 -4.740 1.00 0.27 N ATOM 1039 CA GLY A 73 7.753 -6.221 -5.131 1.00 0.35 C ATOM 1040 C GLY A 73 7.606 -7.408 -4.226 1.00 0.39 C ATOM 1041 O GLY A 73 8.345 -8.390 -4.320 1.00 0.46 O ATOM 0 H GLY A 73 6.030 -5.050 -5.275 1.00 0.27 H new ATOM 0 HA2 GLY A 73 7.521 -6.515 -6.155 1.00 0.35 H new ATOM 0 HA3 GLY A 73 8.790 -5.886 -5.123 1.00 0.35 H new ATOM 1137 N LEU A 80 -4.357 -8.559 3.694 1.00 0.32 N ATOM 1138 CA LEU A 80 -3.476 -7.454 4.042 1.00 0.32 C ATOM 1139 C LEU A 80 -4.297 -6.289 4.564 1.00 0.22 C ATOM 1140 O LEU A 80 -3.888 -5.601 5.492 1.00 0.21 O ATOM 1141 CB LEU A 80 -2.657 -7.008 2.825 1.00 0.43 C ATOM 1142 CG LEU A 80 -1.796 -8.092 2.173 1.00 1.21 C ATOM 1143 CD1 LEU A 80 -1.061 -7.533 0.964 1.00 1.91 C ATOM 1144 CD2 LEU A 80 -0.807 -8.672 3.171 1.00 1.97 C ATOM 0 HA LEU A 80 -2.787 -7.791 4.817 1.00 0.32 H new ATOM 0 HB2 LEU A 80 -3.341 -6.613 2.074 1.00 0.43 H new ATOM 0 HB3 LEU A 80 -2.007 -6.187 3.128 1.00 0.43 H new ATOM 0 HG LEU A 80 -2.455 -8.894 1.841 1.00 1.21 H new ATOM 0 HD11 LEU A 80 -0.454 -8.318 0.513 1.00 1.91 H new ATOM 0 HD12 LEU A 80 -1.785 -7.169 0.234 1.00 1.91 H new ATOM 0 HD13 LEU A 80 -0.417 -6.711 1.277 1.00 1.91 H new ATOM 0 HD21 LEU A 80 -0.207 -9.440 2.684 1.00 1.97 H new ATOM 0 HD22 LEU A 80 -0.154 -7.880 3.538 1.00 1.97 H new ATOM 0 HD23 LEU A 80 -1.350 -9.112 4.007 1.00 1.97 H new ATOM 1156 N ILE A 81 -5.464 -6.087 3.966 1.00 0.18 N ATOM 1157 CA ILE A 81 -6.368 -5.019 4.395 1.00 0.13 C ATOM 1158 C ILE A 81 -6.984 -5.373 5.739 1.00 0.15 C ATOM 1159 O ILE A 81 -7.251 -4.512 6.574 1.00 0.16 O ATOM 1160 CB ILE A 81 -7.495 -4.774 3.360 1.00 0.12 C ATOM 1161 CG1 ILE A 81 -6.918 -4.642 1.965 1.00 0.13 C ATOM 1162 CG2 ILE A 81 -8.267 -3.513 3.674 1.00 0.13 C ATOM 1163 CD1 ILE A 81 -5.750 -3.705 1.896 1.00 0.13 C ATOM 0 H ILE A 81 -5.809 -6.645 3.185 1.00 0.18 H new ATOM 0 HA ILE A 81 -5.782 -4.104 4.483 1.00 0.13 H new ATOM 0 HB ILE A 81 -8.166 -5.631 3.410 1.00 0.12 H new ATOM 0 HG12 ILE A 81 -6.608 -5.626 1.612 1.00 0.13 H new ATOM 0 HG13 ILE A 81 -7.697 -4.292 1.288 1.00 0.13 H new ATOM 0 HG21 ILE A 81 -9.050 -3.371 2.929 1.00 0.13 H new ATOM 0 HG22 ILE A 81 -8.718 -3.599 4.663 1.00 0.13 H new ATOM 0 HG23 ILE A 81 -7.590 -2.659 3.657 1.00 0.13 H new ATOM 0 HD11 ILE A 81 -5.384 -3.655 0.871 1.00 0.13 H new ATOM 0 HD12 ILE A 81 -6.061 -2.711 2.219 1.00 0.13 H new ATOM 0 HD13 ILE A 81 -4.955 -4.066 2.548 1.00 0.13 H new ATOM 1175 N PHE A 82 -7.200 -6.662 5.930 1.00 0.20 N ATOM 1176 CA PHE A 82 -7.758 -7.187 7.162 1.00 0.25 C ATOM 1177 C PHE A 82 -6.766 -7.073 8.323 1.00 0.25 C ATOM 1178 O PHE A 82 -7.163 -7.009 9.487 1.00 0.30 O ATOM 1179 CB PHE A 82 -8.165 -8.641 6.939 1.00 0.32 C ATOM 1180 CG PHE A 82 -9.295 -8.807 5.956 1.00 0.36 C ATOM 1181 CD1 PHE A 82 -10.543 -9.214 6.391 1.00 0.46 C ATOM 1182 CD2 PHE A 82 -9.111 -8.550 4.603 1.00 0.34 C ATOM 1183 CE1 PHE A 82 -11.588 -9.367 5.500 1.00 0.52 C ATOM 1184 CE2 PHE A 82 -10.153 -8.700 3.708 1.00 0.40 C ATOM 1185 CZ PHE A 82 -11.393 -9.110 4.157 1.00 0.49 C ATOM 0 H PHE A 82 -6.992 -7.376 5.232 1.00 0.20 H new ATOM 0 HA PHE A 82 -8.633 -6.597 7.433 1.00 0.25 H new ATOM 0 HB2 PHE A 82 -7.300 -9.201 6.584 1.00 0.32 H new ATOM 0 HB3 PHE A 82 -8.458 -9.078 7.894 1.00 0.32 H new ATOM 0 HD1 PHE A 82 -10.703 -9.415 7.440 1.00 0.46 H new ATOM 0 HD2 PHE A 82 -8.143 -8.230 4.247 1.00 0.34 H new ATOM 0 HE1 PHE A 82 -12.557 -9.687 5.854 1.00 0.52 H new ATOM 0 HE2 PHE A 82 -9.998 -8.497 2.659 1.00 0.40 H new ATOM 0 HZ PHE A 82 -12.209 -9.229 3.459 1.00 0.49 H new ATOM 1195 N ASP A 83 -5.478 -7.058 8.003 1.00 0.23 N ATOM 1196 CA ASP A 83 -4.443 -6.886 9.021 1.00 0.25 C ATOM 1197 C ASP A 83 -4.049 -5.416 9.128 1.00 0.24 C ATOM 1198 O ASP A 83 -3.712 -4.919 10.201 1.00 0.38 O ATOM 1199 CB ASP A 83 -3.207 -7.727 8.686 1.00 0.29 C ATOM 1200 CG ASP A 83 -2.233 -7.826 9.847 1.00 0.34 C ATOM 1201 OD1 ASP A 83 -2.216 -8.872 10.529 1.00 0.48 O ATOM 1202 OD2 ASP A 83 -1.467 -6.869 10.082 1.00 0.47 O ATOM 0 H ASP A 83 -5.124 -7.162 7.052 1.00 0.23 H new ATOM 0 HA ASP A 83 -4.847 -7.222 9.976 1.00 0.25 H new ATOM 0 HB2 ASP A 83 -3.522 -8.729 8.395 1.00 0.29 H new ATOM 0 HB3 ASP A 83 -2.698 -7.291 7.826 1.00 0.29 H new ATOM 1207 N HIS A 84 -4.111 -4.723 8.002 1.00 0.14 N ATOM 1208 CA HIS A 84 -3.752 -3.314 7.931 1.00 0.12 C ATOM 1209 C HIS A 84 -4.881 -2.540 7.268 1.00 0.11 C ATOM 1210 O HIS A 84 -4.909 -2.390 6.049 1.00 0.14 O ATOM 1211 CB HIS A 84 -2.457 -3.132 7.141 1.00 0.14 C ATOM 1212 CG HIS A 84 -1.239 -3.639 7.849 1.00 0.19 C ATOM 1213 ND1 HIS A 84 -0.453 -2.855 8.667 1.00 0.22 N ATOM 1214 CD2 HIS A 84 -0.667 -4.864 7.852 1.00 0.25 C ATOM 1215 CE1 HIS A 84 0.547 -3.573 9.138 1.00 0.27 C ATOM 1216 NE2 HIS A 84 0.442 -4.796 8.658 1.00 0.29 N ATOM 0 H HIS A 84 -4.411 -5.120 7.112 1.00 0.14 H new ATOM 0 HA HIS A 84 -3.594 -2.935 8.941 1.00 0.12 H new ATOM 0 HB2 HIS A 84 -2.551 -3.647 6.185 1.00 0.14 H new ATOM 0 HB3 HIS A 84 -2.323 -2.073 6.921 1.00 0.14 H new ATOM 0 HD2 HIS A 84 -1.018 -5.735 7.319 1.00 0.25 H new ATOM 0 HE1 HIS A 84 1.320 -3.219 9.804 1.00 0.27 H new ATOM 0 HE2 HIS A 84 1.081 -5.567 8.854 1.00 0.29 H new ATOM 1225 N PRO A 85 -5.826 -2.034 8.067 1.00 0.10 N ATOM 1226 CA PRO A 85 -7.090 -1.522 7.557 1.00 0.09 C ATOM 1227 C PRO A 85 -7.083 -0.056 7.133 1.00 0.08 C ATOM 1228 O PRO A 85 -8.134 0.476 6.791 1.00 0.09 O ATOM 1229 CB PRO A 85 -8.016 -1.717 8.752 1.00 0.12 C ATOM 1230 CG PRO A 85 -7.137 -1.492 9.938 1.00 0.14 C ATOM 1231 CD PRO A 85 -5.754 -1.945 9.538 1.00 0.13 C ATOM 0 HA PRO A 85 -7.374 -2.037 6.640 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.846 -1.011 8.732 1.00 0.12 H new ATOM 0 HB3 PRO A 85 -8.449 -2.717 8.761 1.00 0.12 H new ATOM 0 HG2 PRO A 85 -7.133 -0.440 10.224 1.00 0.14 H new ATOM 0 HG3 PRO A 85 -7.496 -2.055 10.799 1.00 0.14 H new ATOM 0 HD2 PRO A 85 -4.992 -1.235 9.859 1.00 0.13 H new ATOM 0 HD3 PRO A 85 -5.503 -2.907 9.985 1.00 0.13 H new ATOM 1239 N THR A 86 -5.938 0.610 7.135 1.00 0.07 N ATOM 1240 CA THR A 86 -5.893 1.992 6.678 1.00 0.07 C ATOM 1241 C THR A 86 -4.766 2.178 5.666 1.00 0.07 C ATOM 1242 O THR A 86 -3.810 1.404 5.677 1.00 0.07 O ATOM 1243 CB THR A 86 -5.699 2.982 7.846 1.00 0.08 C ATOM 1244 OG1 THR A 86 -4.429 2.767 8.474 1.00 0.09 O ATOM 1245 CG2 THR A 86 -6.804 2.847 8.883 1.00 0.09 C ATOM 0 H THR A 86 -5.044 0.226 7.441 1.00 0.07 H new ATOM 0 HA THR A 86 -6.853 2.206 6.209 1.00 0.07 H new ATOM 0 HB THR A 86 -5.738 3.989 7.431 1.00 0.08 H new ATOM 0 HG1 THR A 86 -4.317 3.402 9.212 1.00 0.09 H new ATOM 0 HG21 THR A 86 -6.634 3.559 9.690 1.00 0.09 H new ATOM 0 HG22 THR A 86 -7.768 3.050 8.416 1.00 0.09 H new ATOM 0 HG23 THR A 86 -6.803 1.834 9.286 1.00 0.09 H new ATOM 1253 N PRO A 87 -4.860 3.167 4.749 1.00 0.08 N ATOM 1254 CA PRO A 87 -3.766 3.466 3.816 1.00 0.09 C ATOM 1255 C PRO A 87 -2.460 3.732 4.554 1.00 0.09 C ATOM 1256 O PRO A 87 -1.376 3.445 4.048 1.00 0.11 O ATOM 1257 CB PRO A 87 -4.248 4.699 3.052 1.00 0.09 C ATOM 1258 CG PRO A 87 -5.733 4.668 3.186 1.00 0.09 C ATOM 1259 CD PRO A 87 -6.028 4.031 4.520 1.00 0.08 C ATOM 0 HA PRO A 87 -3.548 2.631 3.150 1.00 0.09 H new ATOM 0 HB2 PRO A 87 -3.831 5.614 3.473 1.00 0.09 H new ATOM 0 HB3 PRO A 87 -3.943 4.661 2.006 1.00 0.09 H new ATOM 0 HG2 PRO A 87 -6.148 5.675 3.136 1.00 0.09 H new ATOM 0 HG3 PRO A 87 -6.184 4.097 2.375 1.00 0.09 H new ATOM 0 HD2 PRO A 87 -6.136 4.777 5.307 1.00 0.08 H new ATOM 0 HD3 PRO A 87 -6.954 3.457 4.495 1.00 0.08 H new ATOM 1267 N HIS A 88 -2.584 4.269 5.763 1.00 0.09 N ATOM 1268 CA HIS A 88 -1.456 4.408 6.670 1.00 0.09 C ATOM 1269 C HIS A 88 -0.933 3.023 7.049 1.00 0.08 C ATOM 1270 O HIS A 88 0.249 2.733 6.897 1.00 0.09 O ATOM 1271 CB HIS A 88 -1.905 5.178 7.919 1.00 0.12 C ATOM 1272 CG HIS A 88 -0.839 5.390 8.952 1.00 0.19 C ATOM 1273 ND1 HIS A 88 0.238 6.232 8.774 1.00 0.28 N ATOM 1274 CD2 HIS A 88 -0.706 4.873 10.195 1.00 0.23 C ATOM 1275 CE1 HIS A 88 0.986 6.221 9.862 1.00 0.33 C ATOM 1276 NE2 HIS A 88 0.433 5.405 10.737 1.00 0.30 N ATOM 0 H HIS A 88 -3.466 4.618 6.138 1.00 0.09 H new ATOM 0 HA HIS A 88 -0.652 4.962 6.185 1.00 0.09 H new ATOM 0 HB2 HIS A 88 -2.288 6.150 7.609 1.00 0.12 H new ATOM 0 HB3 HIS A 88 -2.734 4.641 8.380 1.00 0.12 H new ATOM 0 HD2 HIS A 88 -1.374 4.171 10.671 1.00 0.23 H new ATOM 0 HE1 HIS A 88 1.896 6.784 10.010 1.00 0.33 H new ATOM 0 HE2 HIS A 88 0.796 5.202 11.669 1.00 0.30 H new ATOM 1285 N ALA A 89 -1.842 2.174 7.516 1.00 0.09 N ATOM 1286 CA ALA A 89 -1.517 0.813 7.934 1.00 0.10 C ATOM 1287 C ALA A 89 -0.855 0.001 6.828 1.00 0.09 C ATOM 1288 O ALA A 89 0.226 -0.548 7.029 1.00 0.10 O ATOM 1289 CB ALA A 89 -2.771 0.100 8.399 1.00 0.12 C ATOM 0 H ALA A 89 -2.829 2.410 7.616 1.00 0.09 H new ATOM 0 HA ALA A 89 -0.803 0.896 8.753 1.00 0.10 H new ATOM 0 HB1 ALA A 89 -2.519 -0.914 8.709 1.00 0.12 H new ATOM 0 HB2 ALA A 89 -3.205 0.639 9.241 1.00 0.12 H new ATOM 0 HB3 ALA A 89 -3.492 0.061 7.582 1.00 0.12 H new ATOM 1295 N LEU A 90 -1.520 -0.123 5.682 1.00 0.10 N ATOM 1296 CA LEU A 90 -0.970 -0.865 4.549 1.00 0.11 C ATOM 1297 C LEU A 90 0.409 -0.370 4.208 1.00 0.11 C ATOM 1298 O LEU A 90 1.321 -1.152 3.932 1.00 0.12 O ATOM 1299 CB LEU A 90 -1.847 -0.685 3.325 1.00 0.13 C ATOM 1300 CG LEU A 90 -2.202 -1.957 2.572 1.00 0.25 C ATOM 1301 CD1 LEU A 90 -2.773 -3.003 3.510 1.00 0.73 C ATOM 1302 CD2 LEU A 90 -3.195 -1.637 1.480 1.00 0.68 C ATOM 0 H LEU A 90 -2.441 0.281 5.513 1.00 0.10 H new ATOM 0 HA LEU A 90 -0.928 -1.916 4.834 1.00 0.11 H new ATOM 0 HB2 LEU A 90 -2.772 -0.197 3.633 1.00 0.13 H new ATOM 0 HB3 LEU A 90 -1.343 -0.007 2.637 1.00 0.13 H new ATOM 0 HG LEU A 90 -1.293 -2.364 2.128 1.00 0.25 H new ATOM 0 HD11 LEU A 90 -3.018 -3.903 2.946 1.00 0.73 H new ATOM 0 HD12 LEU A 90 -2.037 -3.245 4.277 1.00 0.73 H new ATOM 0 HD13 LEU A 90 -3.675 -2.614 3.983 1.00 0.73 H new ATOM 0 HD21 LEU A 90 -3.449 -2.549 0.940 1.00 0.68 H new ATOM 0 HD22 LEU A 90 -4.097 -1.213 1.921 1.00 0.68 H new ATOM 0 HD23 LEU A 90 -2.756 -0.917 0.789 1.00 0.68 H new ATOM 1314 N THR A 91 0.542 0.937 4.221 1.00 0.11 N ATOM 1315 CA THR A 91 1.801 1.561 3.947 1.00 0.12 C ATOM 1316 C THR A 91 2.841 1.120 4.972 1.00 0.12 C ATOM 1317 O THR A 91 3.961 0.762 4.618 1.00 0.13 O ATOM 1318 CB THR A 91 1.652 3.096 3.956 1.00 0.12 C ATOM 1319 OG1 THR A 91 0.996 3.538 2.765 1.00 0.13 O ATOM 1320 CG2 THR A 91 2.991 3.792 4.109 1.00 0.13 C ATOM 0 H THR A 91 -0.218 1.587 4.421 1.00 0.11 H new ATOM 0 HA THR A 91 2.136 1.253 2.957 1.00 0.12 H new ATOM 0 HB THR A 91 1.043 3.362 4.820 1.00 0.12 H new ATOM 0 HG1 THR A 91 0.032 3.607 2.929 1.00 0.13 H new ATOM 0 HG21 THR A 91 2.842 4.872 4.111 1.00 0.13 H new ATOM 0 HG22 THR A 91 3.454 3.488 5.048 1.00 0.13 H new ATOM 0 HG23 THR A 91 3.641 3.517 3.278 1.00 0.13 H new ATOM 1328 N GLN A 92 2.441 1.122 6.237 1.00 0.11 N ATOM 1329 CA GLN A 92 3.297 0.671 7.323 1.00 0.12 C ATOM 1330 C GLN A 92 3.748 -0.770 7.100 1.00 0.13 C ATOM 1331 O GLN A 92 4.866 -1.138 7.440 1.00 0.16 O ATOM 1332 CB GLN A 92 2.562 0.804 8.658 1.00 0.12 C ATOM 1333 CG GLN A 92 2.310 2.246 9.065 1.00 0.16 C ATOM 1334 CD GLN A 92 2.225 2.426 10.568 1.00 0.47 C ATOM 1335 OE1 GLN A 92 2.579 3.479 11.097 1.00 1.42 O ATOM 1336 NE2 GLN A 92 1.758 1.403 11.265 1.00 1.06 N ATOM 0 H GLN A 92 1.518 1.435 6.537 1.00 0.11 H new ATOM 0 HA GLN A 92 4.187 1.300 7.346 1.00 0.12 H new ATOM 0 HB2 GLN A 92 1.608 0.280 8.593 1.00 0.12 H new ATOM 0 HB3 GLN A 92 3.145 0.311 9.436 1.00 0.12 H new ATOM 0 HG2 GLN A 92 3.110 2.874 8.673 1.00 0.16 H new ATOM 0 HG3 GLN A 92 1.382 2.590 8.609 1.00 0.16 H new ATOM 0 HE21 GLN A 92 1.475 0.547 10.787 1.00 1.06 H new ATOM 0 HE22 GLN A 92 1.681 1.470 12.280 1.00 1.06 H new ATOM 1345 N HIS A 93 2.873 -1.568 6.500 1.00 0.14 N ATOM 1346 CA HIS A 93 3.175 -2.962 6.184 1.00 0.17 C ATOM 1347 C HIS A 93 4.333 -3.069 5.187 1.00 0.19 C ATOM 1348 O HIS A 93 5.324 -3.748 5.449 1.00 0.21 O ATOM 1349 CB HIS A 93 1.915 -3.643 5.629 1.00 0.20 C ATOM 1350 CG HIS A 93 2.140 -4.998 5.023 1.00 0.27 C ATOM 1351 ND1 HIS A 93 2.439 -6.119 5.763 1.00 0.31 N ATOM 1352 CD2 HIS A 93 2.093 -5.404 3.730 1.00 0.36 C ATOM 1353 CE1 HIS A 93 2.565 -7.154 4.959 1.00 0.38 C ATOM 1354 NE2 HIS A 93 2.359 -6.751 3.717 1.00 0.41 N ATOM 0 H HIS A 93 1.938 -1.271 6.219 1.00 0.14 H new ATOM 0 HA HIS A 93 3.486 -3.468 7.098 1.00 0.17 H new ATOM 0 HB2 HIS A 93 1.187 -3.738 6.435 1.00 0.20 H new ATOM 0 HB3 HIS A 93 1.472 -2.993 4.874 1.00 0.20 H new ATOM 0 HD2 HIS A 93 1.885 -4.784 2.871 1.00 0.36 H new ATOM 0 HE1 HIS A 93 2.798 -8.164 5.263 1.00 0.38 H new ATOM 0 HE2 HIS A 93 2.392 -7.343 2.887 1.00 0.41 H new ATOM 1363 N LEU A 94 4.210 -2.396 4.053 1.00 0.18 N ATOM 1364 CA LEU A 94 5.226 -2.465 3.009 1.00 0.21 C ATOM 1365 C LEU A 94 6.447 -1.640 3.380 1.00 0.22 C ATOM 1366 O LEU A 94 7.547 -1.944 2.948 1.00 0.31 O ATOM 1367 CB LEU A 94 4.619 -1.990 1.691 1.00 0.19 C ATOM 1368 CG LEU A 94 3.396 -2.797 1.246 1.00 0.21 C ATOM 1369 CD1 LEU A 94 2.584 -2.047 0.215 1.00 0.21 C ATOM 1370 CD2 LEU A 94 3.820 -4.152 0.689 1.00 0.27 C ATOM 0 H LEU A 94 3.417 -1.795 3.830 1.00 0.18 H new ATOM 0 HA LEU A 94 5.559 -3.497 2.898 1.00 0.21 H new ATOM 0 HB2 LEU A 94 4.335 -0.942 1.790 1.00 0.19 H new ATOM 0 HB3 LEU A 94 5.380 -2.042 0.912 1.00 0.19 H new ATOM 0 HG LEU A 94 2.770 -2.953 2.124 1.00 0.21 H new ATOM 0 HD11 LEU A 94 1.724 -2.649 -0.079 1.00 0.21 H new ATOM 0 HD12 LEU A 94 2.239 -1.104 0.639 1.00 0.21 H new ATOM 0 HD13 LEU A 94 3.202 -1.847 -0.660 1.00 0.21 H new ATOM 0 HD21 LEU A 94 2.937 -4.710 0.378 1.00 0.27 H new ATOM 0 HD22 LEU A 94 4.476 -4.004 -0.169 1.00 0.27 H new ATOM 0 HD23 LEU A 94 4.351 -4.712 1.459 1.00 0.27 H new ATOM 1382 N HIS A 95 6.261 -0.647 4.242 1.00 0.18 N ATOM 1383 CA HIS A 95 7.373 0.183 4.701 1.00 0.20 C ATOM 1384 C HIS A 95 8.188 -0.617 5.703 1.00 0.26 C ATOM 1385 O HIS A 95 9.389 -0.403 5.869 1.00 0.39 O ATOM 1386 CB HIS A 95 6.856 1.466 5.358 1.00 0.20 C ATOM 1387 CG HIS A 95 7.930 2.464 5.674 1.00 0.25 C ATOM 1388 ND1 HIS A 95 8.671 2.433 6.833 1.00 0.37 N ATOM 1389 CD2 HIS A 95 8.372 3.537 4.980 1.00 0.26 C ATOM 1390 CE1 HIS A 95 9.517 3.441 6.840 1.00 0.43 C ATOM 1391 NE2 HIS A 95 9.358 4.131 5.728 1.00 0.36 N ATOM 0 H HIS A 95 5.355 -0.396 4.637 1.00 0.18 H new ATOM 0 HA HIS A 95 7.991 0.465 3.849 1.00 0.20 H new ATOM 0 HB2 HIS A 95 6.125 1.931 4.697 1.00 0.20 H new ATOM 0 HB3 HIS A 95 6.334 1.206 6.279 1.00 0.20 H new ATOM 0 HD1 HIS A 95 8.579 1.736 7.572 1.00 0.37 H new ATOM 0 HD2 HIS A 95 8.015 3.866 4.015 1.00 0.26 H new ATOM 0 HE1 HIS A 95 10.223 3.665 7.625 1.00 0.43 H new ATOM 1400 N THR A 96 7.519 -1.575 6.333 1.00 0.22 N ATOM 1401 CA THR A 96 8.126 -2.445 7.295 1.00 0.27 C ATOM 1402 C THR A 96 8.901 -3.528 6.558 1.00 0.32 C ATOM 1403 O THR A 96 10.012 -3.888 6.926 1.00 0.40 O ATOM 1404 CB THR A 96 7.015 -3.061 8.171 1.00 0.35 C ATOM 1405 OG1 THR A 96 6.661 -2.168 9.231 1.00 0.62 O ATOM 1406 CG2 THR A 96 7.408 -4.404 8.728 1.00 0.31 C ATOM 0 H THR A 96 6.528 -1.760 6.178 1.00 0.22 H new ATOM 0 HA THR A 96 8.817 -1.897 7.936 1.00 0.27 H new ATOM 0 HB THR A 96 6.148 -3.217 7.529 1.00 0.35 H new ATOM 0 HG1 THR A 96 5.964 -1.553 8.921 1.00 0.62 H new ATOM 0 HG21 THR A 96 6.594 -4.797 9.337 1.00 0.31 H new ATOM 0 HG22 THR A 96 7.613 -5.092 7.908 1.00 0.31 H new ATOM 0 HG23 THR A 96 8.302 -4.296 9.342 1.00 0.31 H new ATOM 1414 N ARG A 97 8.317 -4.005 5.473 1.00 0.34 N ATOM 1415 CA ARG A 97 8.915 -5.062 4.673 1.00 0.45 C ATOM 1416 C ARG A 97 10.221 -4.629 4.026 1.00 0.57 C ATOM 1417 O ARG A 97 10.972 -5.449 3.506 1.00 0.67 O ATOM 1418 CB ARG A 97 7.904 -5.534 3.641 1.00 0.58 C ATOM 1419 CG ARG A 97 6.823 -6.364 4.269 1.00 1.52 C ATOM 1420 CD ARG A 97 7.377 -7.679 4.780 1.00 2.27 C ATOM 1421 NE ARG A 97 7.714 -8.595 3.688 1.00 3.09 N ATOM 1422 CZ ARG A 97 8.781 -9.397 3.678 1.00 3.77 C ATOM 1423 NH1 ARG A 97 9.662 -9.362 4.670 1.00 3.78 N ATOM 1424 NH2 ARG A 97 8.971 -10.230 2.664 1.00 4.68 N ATOM 0 H ARG A 97 7.419 -3.673 5.122 1.00 0.34 H new ATOM 0 HA ARG A 97 9.173 -5.893 5.330 1.00 0.45 H new ATOM 0 HB2 ARG A 97 7.460 -4.671 3.145 1.00 0.58 H new ATOM 0 HB3 ARG A 97 8.412 -6.117 2.873 1.00 0.58 H new ATOM 0 HG2 ARG A 97 6.368 -5.813 5.092 1.00 1.52 H new ATOM 0 HG3 ARG A 97 6.036 -6.556 3.539 1.00 1.52 H new ATOM 0 HD2 ARG A 97 8.266 -7.488 5.381 1.00 2.27 H new ATOM 0 HD3 ARG A 97 6.645 -8.150 5.435 1.00 2.27 H new ATOM 0 HE ARG A 97 7.091 -8.622 2.881 1.00 3.09 H new ATOM 0 HH11 ARG A 97 9.527 -8.718 5.449 1.00 3.78 H new ATOM 0 HH12 ARG A 97 10.474 -9.979 4.653 1.00 3.78 H new ATOM 0 HH21 ARG A 97 8.303 -10.257 1.894 1.00 4.68 H new ATOM 0 HH22 ARG A 97 9.786 -10.844 2.654 1.00 4.68 H new