USER MOD reduce.3.24.130724 H: found=0, std=0, add=614, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 617 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 74 ASN :FLIP amide:sc= -0.222 F(o=-1!,f=-0.23) USER MOD Set 1.2: A 81 ASN : amide:sc=-0.00517 X(o=-0.23,f=-0.23) USER MOD Set 2.1: A 43 ASN : amide:sc= 0.046 K(o=0.47,f=-0.048) USER MOD Set 2.2: A 83 TYR OH : rot -167:sc= 0.42 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0.687 K(o=0.69,f=-5.6!) USER MOD Single : A 30 LYS NZ :NH3+ -170:sc= 1.15 (180deg=0.835) USER MOD Single : A 31 GLN : amide:sc= -0.298 K(o=-0.3,f=-1.2) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot -3:sc= 0.848 USER MOD Single : A 44 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0139) USER MOD Single : A 45 THR OG1 : rot -29:sc= 0.628 USER MOD Single : A 47 SER OG : rot 180:sc= -0.0129 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -0.527 X(o=-0.53,f=-0.084) USER MOD Single : A 54 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0581) USER MOD Single : A 57 MET CE :methyl 156:sc= -2.43 (180deg=-4.87!) USER MOD Single : A 65 LYS NZ :NH3+ -151:sc= 0.764 (180deg=0.511) USER MOD Single : A 66 LYS NZ :NH3+ -164:sc= -0.0297 (180deg=-0.268) USER MOD Single : A 73 MET CE :methyl 162:sc= -1.16 (180deg=-2.1!) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD Single : A 93 MET CE :methyl 131:sc= -0.278 (180deg=-1.13) USER MOD Single : A 94 THR OG1 : rot -90:sc= -2.62! USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 LYS NZ :NH3+ -149:sc= 0.331 (180deg=-0.00492) USER MOD Single : A 99 ASN : amide:sc= -0.0323 X(o=-0.032,f=-0.00089) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 25 15.070 -0.691 6.601 1.00 2.19 N ATOM 2 CA LEU A 25 15.447 -1.023 5.207 1.00 2.00 C ATOM 3 C LEU A 25 16.598 -0.138 4.759 1.00 2.03 C ATOM 4 O LEU A 25 16.974 0.801 5.458 1.00 2.16 O ATOM 5 CB LEU A 25 14.266 -0.812 4.243 1.00 1.86 C ATOM 6 CG LEU A 25 13.027 -1.696 4.453 1.00 1.84 C ATOM 7 CD1 LEU A 25 13.412 -3.156 4.596 1.00 2.04 C ATOM 8 CD2 LEU A 25 12.219 -1.229 5.651 1.00 2.35 C ATOM 0 HA LEU A 25 15.741 -2.072 5.185 1.00 2.00 H new ATOM 0 HB2 LEU A 25 13.954 0.230 4.312 1.00 1.86 H new ATOM 0 HB3 LEU A 25 14.626 -0.970 3.226 1.00 1.86 H new ATOM 0 HG LEU A 25 12.400 -1.601 3.567 1.00 1.84 H new ATOM 0 HD11 LEU A 25 12.514 -3.756 4.743 1.00 2.04 H new ATOM 0 HD12 LEU A 25 13.926 -3.487 3.693 1.00 2.04 H new ATOM 0 HD13 LEU A 25 14.073 -3.276 5.454 1.00 2.04 H new ATOM 0 HD21 LEU A 25 11.348 -1.873 5.776 1.00 2.35 H new ATOM 0 HD22 LEU A 25 12.837 -1.277 6.548 1.00 2.35 H new ATOM 0 HD23 LEU A 25 11.891 -0.202 5.491 1.00 2.35 H new ATOM 22 N SER A 26 17.166 -0.447 3.602 1.00 2.05 N ATOM 23 CA SER A 26 18.101 0.458 2.961 1.00 2.13 C ATOM 24 C SER A 26 17.306 1.414 2.085 1.00 1.83 C ATOM 25 O SER A 26 16.170 1.117 1.710 1.00 1.63 O ATOM 26 CB SER A 26 19.127 -0.307 2.124 1.00 2.37 C ATOM 27 OG SER A 26 19.712 -1.368 2.870 1.00 2.73 O ATOM 0 H SER A 26 16.995 -1.314 3.092 1.00 2.05 H new ATOM 0 HA SER A 26 18.654 1.010 3.721 1.00 2.13 H new ATOM 0 HB2 SER A 26 18.646 -0.708 1.232 1.00 2.37 H new ATOM 0 HB3 SER A 26 19.906 0.376 1.786 1.00 2.37 H new ATOM 0 HG SER A 26 20.363 -1.841 2.311 1.00 2.73 H new ATOM 33 N GLU A 27 17.893 2.543 1.748 1.00 1.84 N ATOM 34 CA GLU A 27 17.168 3.585 1.044 1.00 1.64 C ATOM 35 C GLU A 27 16.926 3.204 -0.412 1.00 1.38 C ATOM 36 O GLU A 27 15.913 3.584 -0.988 1.00 1.18 O ATOM 37 CB GLU A 27 17.919 4.906 1.161 1.00 1.82 C ATOM 38 CG GLU A 27 18.238 5.268 2.603 1.00 2.09 C ATOM 39 CD GLU A 27 17.021 5.668 3.413 1.00 2.19 C ATOM 40 OE1 GLU A 27 16.377 4.778 4.004 1.00 2.66 O ATOM 41 OE2 GLU A 27 16.708 6.874 3.478 1.00 2.50 O ATOM 0 H GLU A 27 18.868 2.764 1.949 1.00 1.84 H new ATOM 0 HA GLU A 27 16.188 3.704 1.506 1.00 1.64 H new ATOM 0 HB2 GLU A 27 18.846 4.845 0.591 1.00 1.82 H new ATOM 0 HB3 GLU A 27 17.322 5.701 0.714 1.00 1.82 H new ATOM 0 HG2 GLU A 27 18.720 4.417 3.084 1.00 2.09 H new ATOM 0 HG3 GLU A 27 18.956 6.088 2.612 1.00 2.09 H new ATOM 48 N GLU A 28 17.834 2.423 -0.992 1.00 1.45 N ATOM 49 CA GLU A 28 17.655 1.929 -2.358 1.00 1.33 C ATOM 50 C GLU A 28 16.405 1.059 -2.435 1.00 1.15 C ATOM 51 O GLU A 28 15.647 1.104 -3.402 1.00 1.01 O ATOM 52 CB GLU A 28 18.879 1.118 -2.800 1.00 1.59 C ATOM 53 CG GLU A 28 19.230 -0.022 -1.853 1.00 1.83 C ATOM 54 CD GLU A 28 20.345 -0.897 -2.380 1.00 2.29 C ATOM 55 OE1 GLU A 28 21.517 -0.470 -2.335 1.00 2.57 O ATOM 56 OE2 GLU A 28 20.058 -2.018 -2.839 1.00 2.53 O ATOM 0 H GLU A 28 18.697 2.119 -0.542 1.00 1.45 H new ATOM 0 HA GLU A 28 17.542 2.784 -3.025 1.00 1.33 H new ATOM 0 HB2 GLU A 28 18.694 0.710 -3.794 1.00 1.59 H new ATOM 0 HB3 GLU A 28 19.736 1.786 -2.884 1.00 1.59 H new ATOM 0 HG2 GLU A 28 19.523 0.390 -0.888 1.00 1.83 H new ATOM 0 HG3 GLU A 28 18.344 -0.633 -1.683 1.00 1.83 H new ATOM 63 N GLN A 29 16.203 0.288 -1.381 1.00 1.23 N ATOM 64 CA GLN A 29 15.090 -0.628 -1.272 1.00 1.11 C ATOM 65 C GLN A 29 13.786 0.130 -1.132 1.00 0.88 C ATOM 66 O GLN A 29 12.786 -0.182 -1.781 1.00 0.73 O ATOM 67 CB GLN A 29 15.305 -1.488 -0.040 1.00 1.29 C ATOM 68 CG GLN A 29 16.732 -1.975 0.088 1.00 1.88 C ATOM 69 CD GLN A 29 16.942 -2.904 1.264 1.00 2.64 C ATOM 70 OE1 GLN A 29 16.273 -2.789 2.292 1.00 3.15 O ATOM 71 NE2 GLN A 29 17.867 -3.834 1.118 1.00 3.30 N ATOM 0 H GLN A 29 16.818 0.283 -0.567 1.00 1.23 H new ATOM 0 HA GLN A 29 15.035 -1.243 -2.170 1.00 1.11 H new ATOM 0 HB2 GLN A 29 15.039 -0.916 0.849 1.00 1.29 H new ATOM 0 HB3 GLN A 29 14.634 -2.346 -0.079 1.00 1.29 H new ATOM 0 HG2 GLN A 29 17.017 -2.490 -0.829 1.00 1.88 H new ATOM 0 HG3 GLN A 29 17.395 -1.116 0.189 1.00 1.88 H new ATOM 0 HE21 GLN A 29 18.398 -3.893 0.249 1.00 3.30 H new ATOM 0 HE22 GLN A 29 18.051 -4.494 1.874 1.00 3.30 H new ATOM 80 N LYS A 30 13.813 1.129 -0.268 1.00 0.95 N ATOM 81 CA LYS A 30 12.635 1.919 0.020 1.00 0.92 C ATOM 82 C LYS A 30 12.207 2.690 -1.219 1.00 0.75 C ATOM 83 O LYS A 30 11.027 2.882 -1.457 1.00 0.72 O ATOM 84 CB LYS A 30 12.918 2.882 1.168 1.00 1.20 C ATOM 85 CG LYS A 30 13.437 4.228 0.737 1.00 1.50 C ATOM 86 CD LYS A 30 14.131 4.923 1.883 1.00 1.83 C ATOM 87 CE LYS A 30 13.183 5.224 3.026 1.00 1.97 C ATOM 88 NZ LYS A 30 13.874 5.922 4.137 1.00 2.57 N ATOM 0 H LYS A 30 14.646 1.412 0.249 1.00 0.95 H new ATOM 0 HA LYS A 30 11.826 1.251 0.314 1.00 0.92 H new ATOM 0 HB2 LYS A 30 12.001 3.026 1.740 1.00 1.20 H new ATOM 0 HB3 LYS A 30 13.644 2.424 1.840 1.00 1.20 H new ATOM 0 HG2 LYS A 30 14.131 4.107 -0.095 1.00 1.50 H new ATOM 0 HG3 LYS A 30 12.612 4.843 0.377 1.00 1.50 H new ATOM 0 HD2 LYS A 30 14.947 4.298 2.245 1.00 1.83 H new ATOM 0 HD3 LYS A 30 14.575 5.852 1.527 1.00 1.83 H new ATOM 0 HE2 LYS A 30 12.360 5.840 2.664 1.00 1.97 H new ATOM 0 HE3 LYS A 30 12.748 4.295 3.394 1.00 1.97 H new ATOM 0 HZ1 LYS A 30 13.247 5.962 4.965 1.00 2.57 H new ATOM 0 HZ2 LYS A 30 14.742 5.406 4.385 1.00 2.57 H new ATOM 0 HZ3 LYS A 30 14.119 6.889 3.841 1.00 2.57 H new ATOM 102 N GLN A 31 13.191 3.143 -1.979 1.00 0.77 N ATOM 103 CA GLN A 31 12.952 3.849 -3.239 1.00 0.75 C ATOM 104 C GLN A 31 12.061 3.048 -4.184 1.00 0.64 C ATOM 105 O GLN A 31 11.179 3.615 -4.820 1.00 0.75 O ATOM 106 CB GLN A 31 14.269 4.201 -3.937 1.00 0.87 C ATOM 107 CG GLN A 31 15.052 5.304 -3.244 1.00 1.12 C ATOM 108 CD GLN A 31 14.225 6.555 -3.014 1.00 1.93 C ATOM 109 OE1 GLN A 31 13.596 6.715 -1.968 1.00 2.61 O ATOM 110 NE2 GLN A 31 14.210 7.445 -3.992 1.00 2.55 N ATOM 0 H GLN A 31 14.178 3.035 -1.745 1.00 0.77 H new ATOM 0 HA GLN A 31 12.431 4.772 -2.985 1.00 0.75 H new ATOM 0 HB2 GLN A 31 14.890 3.307 -3.994 1.00 0.87 H new ATOM 0 HB3 GLN A 31 14.057 4.507 -4.961 1.00 0.87 H new ATOM 0 HG2 GLN A 31 15.420 4.936 -2.286 1.00 1.12 H new ATOM 0 HG3 GLN A 31 15.925 5.556 -3.845 1.00 1.12 H new ATOM 0 HE21 GLN A 31 14.745 7.276 -4.844 1.00 2.55 H new ATOM 0 HE22 GLN A 31 13.664 8.301 -3.894 1.00 2.55 H new ATOM 119 N GLU A 32 12.287 1.738 -4.279 1.00 0.58 N ATOM 120 CA GLU A 32 11.424 0.875 -5.090 1.00 0.62 C ATOM 121 C GLU A 32 9.976 1.028 -4.638 1.00 0.56 C ATOM 122 O GLU A 32 9.050 1.171 -5.441 1.00 0.62 O ATOM 123 CB GLU A 32 11.829 -0.593 -4.941 1.00 0.77 C ATOM 124 CG GLU A 32 13.273 -0.896 -5.297 1.00 1.09 C ATOM 125 CD GLU A 32 13.600 -2.366 -5.124 1.00 1.90 C ATOM 126 OE1 GLU A 32 13.405 -3.140 -6.086 1.00 2.03 O ATOM 127 OE2 GLU A 32 14.041 -2.759 -4.022 1.00 2.77 O ATOM 0 H GLU A 32 13.052 1.253 -3.810 1.00 0.58 H new ATOM 0 HA GLU A 32 11.530 1.172 -6.133 1.00 0.62 H new ATOM 0 HB2 GLU A 32 11.652 -0.901 -3.911 1.00 0.77 H new ATOM 0 HB3 GLU A 32 11.179 -1.200 -5.572 1.00 0.77 H new ATOM 0 HG2 GLU A 32 13.462 -0.601 -6.329 1.00 1.09 H new ATOM 0 HG3 GLU A 32 13.935 -0.300 -4.668 1.00 1.09 H new ATOM 134 N ILE A 33 9.816 1.009 -3.329 1.00 0.51 N ATOM 135 CA ILE A 33 8.522 1.119 -2.681 1.00 0.51 C ATOM 136 C ILE A 33 7.948 2.533 -2.805 1.00 0.50 C ATOM 137 O ILE A 33 6.777 2.720 -3.134 1.00 0.54 O ATOM 138 CB ILE A 33 8.673 0.731 -1.194 1.00 0.53 C ATOM 139 CG1 ILE A 33 8.917 -0.775 -1.073 1.00 0.59 C ATOM 140 CG2 ILE A 33 7.474 1.164 -0.371 1.00 0.55 C ATOM 141 CD1 ILE A 33 9.142 -1.247 0.345 1.00 0.68 C ATOM 0 H ILE A 33 10.593 0.915 -2.675 1.00 0.51 H new ATOM 0 HA ILE A 33 7.825 0.442 -3.175 1.00 0.51 H new ATOM 0 HB ILE A 33 9.536 1.261 -0.790 1.00 0.53 H new ATOM 0 HG12 ILE A 33 8.062 -1.306 -1.491 1.00 0.59 H new ATOM 0 HG13 ILE A 33 9.785 -1.042 -1.676 1.00 0.59 H new ATOM 0 HG21 ILE A 33 7.622 0.872 0.669 1.00 0.55 H new ATOM 0 HG22 ILE A 33 7.363 2.247 -0.431 1.00 0.55 H new ATOM 0 HG23 ILE A 33 6.575 0.685 -0.758 1.00 0.55 H new ATOM 0 HD11 ILE A 33 9.308 -2.324 0.348 1.00 0.68 H new ATOM 0 HD12 ILE A 33 10.015 -0.745 0.761 1.00 0.68 H new ATOM 0 HD13 ILE A 33 8.266 -1.013 0.950 1.00 0.68 H new ATOM 153 N LYS A 34 8.789 3.524 -2.564 1.00 0.53 N ATOM 154 CA LYS A 34 8.348 4.906 -2.527 1.00 0.60 C ATOM 155 C LYS A 34 8.138 5.480 -3.918 1.00 0.54 C ATOM 156 O LYS A 34 7.316 6.374 -4.096 1.00 0.59 O ATOM 157 CB LYS A 34 9.331 5.766 -1.742 1.00 0.76 C ATOM 158 CG LYS A 34 8.938 7.230 -1.718 1.00 1.13 C ATOM 159 CD LYS A 34 9.442 7.929 -0.478 1.00 1.13 C ATOM 160 CE LYS A 34 10.959 7.913 -0.402 1.00 1.48 C ATOM 161 NZ LYS A 34 11.468 8.746 0.715 1.00 1.85 N ATOM 0 H LYS A 34 9.786 3.395 -2.390 1.00 0.53 H new ATOM 0 HA LYS A 34 7.383 4.918 -2.020 1.00 0.60 H new ATOM 0 HB2 LYS A 34 9.396 5.395 -0.719 1.00 0.76 H new ATOM 0 HB3 LYS A 34 10.324 5.668 -2.181 1.00 0.76 H new ATOM 0 HG2 LYS A 34 9.337 7.727 -2.602 1.00 1.13 H new ATOM 0 HG3 LYS A 34 7.852 7.315 -1.767 1.00 1.13 H new ATOM 0 HD2 LYS A 34 9.088 8.960 -0.472 1.00 1.13 H new ATOM 0 HD3 LYS A 34 9.028 7.445 0.406 1.00 1.13 H new ATOM 0 HE2 LYS A 34 11.305 6.887 -0.276 1.00 1.48 H new ATOM 0 HE3 LYS A 34 11.373 8.276 -1.343 1.00 1.48 H new ATOM 0 HZ1 LYS A 34 12.507 8.708 0.731 1.00 1.85 H new ATOM 0 HZ2 LYS A 34 11.160 9.730 0.582 1.00 1.85 H new ATOM 0 HZ3 LYS A 34 11.094 8.385 1.616 1.00 1.85 H new ATOM 175 N GLU A 35 8.862 4.980 -4.906 1.00 0.52 N ATOM 176 CA GLU A 35 8.639 5.413 -6.275 1.00 0.58 C ATOM 177 C GLU A 35 7.206 5.088 -6.663 1.00 0.53 C ATOM 178 O GLU A 35 6.536 5.863 -7.349 1.00 0.58 O ATOM 179 CB GLU A 35 9.617 4.738 -7.233 1.00 0.72 C ATOM 180 CG GLU A 35 9.531 5.268 -8.653 1.00 1.17 C ATOM 181 CD GLU A 35 10.511 4.594 -9.583 1.00 1.51 C ATOM 182 OE1 GLU A 35 11.687 5.016 -9.621 1.00 1.97 O ATOM 183 OE2 GLU A 35 10.112 3.644 -10.280 1.00 2.02 O ATOM 0 H GLU A 35 9.599 4.284 -4.789 1.00 0.52 H new ATOM 0 HA GLU A 35 8.807 6.488 -6.342 1.00 0.58 H new ATOM 0 HB2 GLU A 35 10.632 4.877 -6.862 1.00 0.72 H new ATOM 0 HB3 GLU A 35 9.425 3.665 -7.241 1.00 0.72 H new ATOM 0 HG2 GLU A 35 8.519 5.123 -9.030 1.00 1.17 H new ATOM 0 HG3 GLU A 35 9.719 6.342 -8.648 1.00 1.17 H new ATOM 190 N ALA A 36 6.736 3.944 -6.183 1.00 0.47 N ATOM 191 CA ALA A 36 5.346 3.570 -6.336 1.00 0.45 C ATOM 192 C ALA A 36 4.461 4.450 -5.458 1.00 0.39 C ATOM 193 O ALA A 36 3.383 4.864 -5.875 1.00 0.40 O ATOM 194 CB ALA A 36 5.150 2.103 -5.991 1.00 0.52 C ATOM 0 H ALA A 36 7.304 3.260 -5.683 1.00 0.47 H new ATOM 0 HA ALA A 36 5.058 3.719 -7.377 1.00 0.45 H new ATOM 0 HB1 ALA A 36 4.100 1.838 -6.111 1.00 0.52 H new ATOM 0 HB2 ALA A 36 5.757 1.489 -6.656 1.00 0.52 H new ATOM 0 HB3 ALA A 36 5.452 1.929 -4.958 1.00 0.52 H new ATOM 200 N PHE A 37 4.930 4.762 -4.251 1.00 0.38 N ATOM 201 CA PHE A 37 4.150 5.555 -3.321 1.00 0.36 C ATOM 202 C PHE A 37 3.933 6.967 -3.864 1.00 0.37 C ATOM 203 O PHE A 37 2.821 7.484 -3.829 1.00 0.42 O ATOM 204 CB PHE A 37 4.851 5.604 -1.966 1.00 0.37 C ATOM 205 CG PHE A 37 3.966 6.087 -0.862 1.00 0.39 C ATOM 206 CD1 PHE A 37 2.904 5.310 -0.433 1.00 0.44 C ATOM 207 CD2 PHE A 37 4.192 7.307 -0.253 1.00 0.52 C ATOM 208 CE1 PHE A 37 2.083 5.742 0.586 1.00 0.52 C ATOM 209 CE2 PHE A 37 3.374 7.745 0.765 1.00 0.61 C ATOM 210 CZ PHE A 37 2.316 6.961 1.186 1.00 0.58 C ATOM 0 H PHE A 37 5.844 4.476 -3.901 1.00 0.38 H new ATOM 0 HA PHE A 37 3.173 5.088 -3.196 1.00 0.36 H new ATOM 0 HB2 PHE A 37 5.219 4.608 -1.719 1.00 0.37 H new ATOM 0 HB3 PHE A 37 5.721 6.257 -2.038 1.00 0.37 H new ATOM 0 HD1 PHE A 37 2.717 4.355 -0.902 1.00 0.44 H new ATOM 0 HD2 PHE A 37 5.018 7.923 -0.578 1.00 0.52 H new ATOM 0 HE1 PHE A 37 1.258 5.127 0.914 1.00 0.52 H new ATOM 0 HE2 PHE A 37 3.559 8.700 1.234 1.00 0.61 H new ATOM 0 HZ PHE A 37 1.673 7.303 1.984 1.00 0.58 H new ATOM 220 N ASP A 38 5.000 7.577 -4.378 1.00 0.39 N ATOM 221 CA ASP A 38 4.917 8.904 -4.991 1.00 0.46 C ATOM 222 C ASP A 38 3.988 8.875 -6.196 1.00 0.44 C ATOM 223 O ASP A 38 3.333 9.868 -6.521 1.00 0.53 O ATOM 224 CB ASP A 38 6.300 9.398 -5.441 1.00 0.57 C ATOM 225 CG ASP A 38 7.194 9.829 -4.293 1.00 1.20 C ATOM 226 OD1 ASP A 38 6.821 10.777 -3.568 1.00 1.20 O ATOM 227 OD2 ASP A 38 8.287 9.248 -4.133 1.00 2.10 O ATOM 0 H ASP A 38 5.936 7.172 -4.382 1.00 0.39 H new ATOM 0 HA ASP A 38 4.525 9.587 -4.237 1.00 0.46 H new ATOM 0 HB2 ASP A 38 6.796 8.604 -5.999 1.00 0.57 H new ATOM 0 HB3 ASP A 38 6.172 10.237 -6.126 1.00 0.57 H new ATOM 232 N LEU A 39 3.944 7.729 -6.856 1.00 0.40 N ATOM 233 CA LEU A 39 3.095 7.541 -8.020 1.00 0.43 C ATOM 234 C LEU A 39 1.630 7.425 -7.611 1.00 0.46 C ATOM 235 O LEU A 39 0.768 8.099 -8.172 1.00 0.55 O ATOM 236 CB LEU A 39 3.536 6.289 -8.785 1.00 0.46 C ATOM 237 CG LEU A 39 2.611 5.841 -9.918 1.00 0.53 C ATOM 238 CD1 LEU A 39 2.438 6.945 -10.947 1.00 1.27 C ATOM 239 CD2 LEU A 39 3.156 4.580 -10.572 1.00 1.09 C ATOM 0 H LEU A 39 4.493 6.908 -6.602 1.00 0.40 H new ATOM 0 HA LEU A 39 3.195 8.411 -8.669 1.00 0.43 H new ATOM 0 HB2 LEU A 39 4.527 6.471 -9.201 1.00 0.46 H new ATOM 0 HB3 LEU A 39 3.634 5.468 -8.075 1.00 0.46 H new ATOM 0 HG LEU A 39 1.631 5.621 -9.495 1.00 0.53 H new ATOM 0 HD11 LEU A 39 1.776 6.601 -11.742 1.00 1.27 H new ATOM 0 HD12 LEU A 39 2.005 7.824 -10.469 1.00 1.27 H new ATOM 0 HD13 LEU A 39 3.409 7.204 -11.370 1.00 1.27 H new ATOM 0 HD21 LEU A 39 2.489 4.270 -11.377 1.00 1.09 H new ATOM 0 HD22 LEU A 39 4.147 4.780 -10.979 1.00 1.09 H new ATOM 0 HD23 LEU A 39 3.222 3.785 -9.830 1.00 1.09 H new ATOM 251 N PHE A 40 1.360 6.585 -6.623 1.00 0.48 N ATOM 252 CA PHE A 40 -0.012 6.315 -6.214 1.00 0.58 C ATOM 253 C PHE A 40 -0.561 7.421 -5.317 1.00 0.55 C ATOM 254 O PHE A 40 -1.771 7.531 -5.146 1.00 0.63 O ATOM 255 CB PHE A 40 -0.107 4.960 -5.515 1.00 0.74 C ATOM 256 CG PHE A 40 0.348 3.820 -6.379 1.00 0.55 C ATOM 257 CD1 PHE A 40 -0.067 3.727 -7.698 1.00 0.92 C ATOM 258 CD2 PHE A 40 1.192 2.845 -5.875 1.00 0.74 C ATOM 259 CE1 PHE A 40 0.351 2.683 -8.498 1.00 1.38 C ATOM 260 CE2 PHE A 40 1.614 1.798 -6.671 1.00 1.01 C ATOM 261 CZ PHE A 40 1.192 1.719 -7.983 1.00 1.36 C ATOM 0 H PHE A 40 2.069 6.080 -6.091 1.00 0.48 H new ATOM 0 HA PHE A 40 -0.625 6.288 -7.115 1.00 0.58 H new ATOM 0 HB2 PHE A 40 0.495 4.983 -4.607 1.00 0.74 H new ATOM 0 HB3 PHE A 40 -1.139 4.787 -5.209 1.00 0.74 H new ATOM 0 HD1 PHE A 40 -0.725 4.480 -8.105 1.00 0.92 H new ATOM 0 HD2 PHE A 40 1.524 2.904 -4.849 1.00 0.74 H new ATOM 0 HE1 PHE A 40 0.020 2.621 -9.524 1.00 1.38 H new ATOM 0 HE2 PHE A 40 2.273 1.043 -6.268 1.00 1.01 H new ATOM 0 HZ PHE A 40 1.521 0.901 -8.607 1.00 1.36 H new ATOM 271 N ASP A 41 0.330 8.226 -4.740 1.00 0.53 N ATOM 272 CA ASP A 41 -0.084 9.408 -3.988 1.00 0.58 C ATOM 273 C ASP A 41 -0.698 10.426 -4.940 1.00 0.69 C ATOM 274 O ASP A 41 -0.005 11.231 -5.563 1.00 1.27 O ATOM 275 CB ASP A 41 1.107 10.007 -3.221 1.00 0.65 C ATOM 276 CG ASP A 41 0.823 11.371 -2.597 1.00 0.86 C ATOM 277 OD1 ASP A 41 0.321 11.431 -1.452 1.00 1.23 O ATOM 278 OD2 ASP A 41 1.139 12.397 -3.238 1.00 1.32 O ATOM 0 H ASP A 41 1.339 8.082 -4.779 1.00 0.53 H new ATOM 0 HA ASP A 41 -0.836 9.122 -3.252 1.00 0.58 H new ATOM 0 HB2 ASP A 41 1.404 9.314 -2.434 1.00 0.65 H new ATOM 0 HB3 ASP A 41 1.954 10.100 -3.901 1.00 0.65 H new ATOM 283 N THR A 42 -1.999 10.323 -5.098 1.00 0.79 N ATOM 284 CA THR A 42 -2.754 11.204 -5.962 1.00 0.92 C ATOM 285 C THR A 42 -3.534 12.200 -5.119 1.00 1.07 C ATOM 286 O THR A 42 -3.865 13.303 -5.561 1.00 1.16 O ATOM 287 CB THR A 42 -3.717 10.402 -6.864 1.00 0.95 C ATOM 288 OG1 THR A 42 -4.538 9.523 -6.075 1.00 1.00 O ATOM 289 CG2 THR A 42 -2.940 9.585 -7.889 1.00 1.08 C ATOM 0 H THR A 42 -2.568 9.620 -4.627 1.00 0.79 H new ATOM 0 HA THR A 42 -2.057 11.741 -6.606 1.00 0.92 H new ATOM 0 HB THR A 42 -4.356 11.114 -7.386 1.00 0.95 H new ATOM 0 HG1 THR A 42 -4.273 9.585 -5.134 1.00 1.00 H new ATOM 0 HG21 THR A 42 -3.637 9.028 -8.514 1.00 1.08 H new ATOM 0 HG22 THR A 42 -2.347 10.254 -8.513 1.00 1.08 H new ATOM 0 HG23 THR A 42 -2.279 8.889 -7.373 1.00 1.08 H new ATOM 297 N ASN A 43 -3.806 11.795 -3.887 1.00 1.32 N ATOM 298 CA ASN A 43 -4.460 12.643 -2.908 1.00 1.61 C ATOM 299 C ASN A 43 -3.517 13.763 -2.489 1.00 1.76 C ATOM 300 O ASN A 43 -3.951 14.808 -2.001 1.00 2.46 O ATOM 301 CB ASN A 43 -4.870 11.798 -1.698 1.00 1.71 C ATOM 302 CG ASN A 43 -5.753 12.539 -0.718 1.00 2.12 C ATOM 303 OD1 ASN A 43 -6.976 12.564 -0.863 1.00 2.53 O ATOM 304 ND2 ASN A 43 -5.146 13.122 0.302 1.00 2.70 N ATOM 0 H ASN A 43 -3.577 10.864 -3.539 1.00 1.32 H new ATOM 0 HA ASN A 43 -5.354 13.090 -3.343 1.00 1.61 H new ATOM 0 HB2 ASN A 43 -5.394 10.908 -2.047 1.00 1.71 H new ATOM 0 HB3 ASN A 43 -3.973 11.458 -1.181 1.00 1.71 H new ATOM 0 HD21 ASN A 43 -5.694 13.616 1.006 1.00 2.70 H new ATOM 0 HD22 ASN A 43 -4.130 13.077 0.384 1.00 2.70 H new ATOM 311 N LYS A 44 -2.222 13.518 -2.691 1.00 1.55 N ATOM 312 CA LYS A 44 -1.178 14.512 -2.459 1.00 1.81 C ATOM 313 C LYS A 44 -1.048 14.832 -0.975 1.00 1.50 C ATOM 314 O LYS A 44 -1.629 15.801 -0.481 1.00 1.91 O ATOM 315 CB LYS A 44 -1.452 15.788 -3.267 1.00 2.48 C ATOM 316 CG LYS A 44 -0.346 16.827 -3.185 1.00 3.08 C ATOM 317 CD LYS A 44 -0.689 18.060 -4.005 1.00 3.52 C ATOM 318 CE LYS A 44 -1.882 18.809 -3.431 1.00 3.55 C ATOM 319 NZ LYS A 44 -1.543 19.523 -2.171 1.00 3.97 N ATOM 0 H LYS A 44 -1.868 12.620 -3.022 1.00 1.55 H new ATOM 0 HA LYS A 44 -0.232 14.090 -2.797 1.00 1.81 H new ATOM 0 HB2 LYS A 44 -1.604 15.517 -4.312 1.00 2.48 H new ATOM 0 HB3 LYS A 44 -2.382 16.235 -2.915 1.00 2.48 H new ATOM 0 HG2 LYS A 44 -0.187 17.111 -2.145 1.00 3.08 H new ATOM 0 HG3 LYS A 44 0.589 16.396 -3.544 1.00 3.08 H new ATOM 0 HD2 LYS A 44 0.174 18.725 -4.040 1.00 3.52 H new ATOM 0 HD3 LYS A 44 -0.906 17.765 -5.032 1.00 3.52 H new ATOM 0 HE2 LYS A 44 -2.247 19.526 -4.166 1.00 3.55 H new ATOM 0 HE3 LYS A 44 -2.693 18.106 -3.242 1.00 3.55 H new ATOM 0 HZ1 LYS A 44 -2.360 20.087 -1.861 1.00 3.97 H new ATOM 0 HZ2 LYS A 44 -1.301 18.830 -1.434 1.00 3.97 H new ATOM 0 HZ3 LYS A 44 -0.731 20.151 -2.336 1.00 3.97 H new ATOM 333 N THR A 45 -0.321 13.988 -0.260 1.00 1.26 N ATOM 334 CA THR A 45 -0.081 14.214 1.159 1.00 1.25 C ATOM 335 C THR A 45 1.023 13.308 1.702 1.00 1.10 C ATOM 336 O THR A 45 1.470 13.483 2.837 1.00 1.73 O ATOM 337 CB THR A 45 -1.376 14.017 1.989 1.00 1.42 C ATOM 338 OG1 THR A 45 -1.114 14.184 3.391 1.00 1.60 O ATOM 339 CG2 THR A 45 -1.984 12.643 1.747 1.00 1.55 C ATOM 0 H THR A 45 0.112 13.144 -0.635 1.00 1.26 H new ATOM 0 HA THR A 45 0.247 15.249 1.258 1.00 1.25 H new ATOM 0 HB THR A 45 -2.087 14.776 1.664 1.00 1.42 H new ATOM 0 HG1 THR A 45 -0.188 13.928 3.583 1.00 1.60 H new ATOM 0 HG21 THR A 45 -2.890 12.536 2.343 1.00 1.55 H new ATOM 0 HG22 THR A 45 -2.230 12.535 0.691 1.00 1.55 H new ATOM 0 HG23 THR A 45 -1.268 11.873 2.034 1.00 1.55 H new ATOM 347 N GLY A 46 1.471 12.351 0.902 1.00 0.82 N ATOM 348 CA GLY A 46 2.464 11.410 1.382 1.00 0.77 C ATOM 349 C GLY A 46 1.826 10.365 2.270 1.00 0.64 C ATOM 350 O GLY A 46 2.468 9.788 3.149 1.00 0.67 O ATOM 0 H GLY A 46 1.169 12.209 -0.062 1.00 0.82 H new ATOM 0 HA2 GLY A 46 2.952 10.926 0.536 1.00 0.77 H new ATOM 0 HA3 GLY A 46 3.238 11.941 1.936 1.00 0.77 H new ATOM 354 N SER A 47 0.545 10.148 2.034 1.00 0.55 N ATOM 355 CA SER A 47 -0.252 9.183 2.768 1.00 0.54 C ATOM 356 C SER A 47 -1.318 8.659 1.831 1.00 0.49 C ATOM 357 O SER A 47 -1.941 9.433 1.107 1.00 0.55 O ATOM 358 CB SER A 47 -0.887 9.838 3.999 1.00 0.68 C ATOM 359 OG SER A 47 0.104 10.453 4.805 1.00 1.33 O ATOM 0 H SER A 47 0.021 10.646 1.315 1.00 0.55 H new ATOM 0 HA SER A 47 0.374 8.363 3.121 1.00 0.54 H new ATOM 0 HB2 SER A 47 -1.620 10.581 3.685 1.00 0.68 H new ATOM 0 HB3 SER A 47 -1.423 9.088 4.581 1.00 0.68 H new ATOM 0 HG SER A 47 -0.320 10.867 5.585 1.00 1.33 H new ATOM 365 N ILE A 48 -1.521 7.361 1.834 1.00 0.45 N ATOM 366 CA ILE A 48 -2.347 6.741 0.820 1.00 0.45 C ATOM 367 C ILE A 48 -3.717 6.368 1.376 1.00 0.47 C ATOM 368 O ILE A 48 -3.839 5.956 2.531 1.00 0.52 O ATOM 369 CB ILE A 48 -1.634 5.503 0.233 1.00 0.51 C ATOM 370 CG1 ILE A 48 -2.413 4.938 -0.946 1.00 0.67 C ATOM 371 CG2 ILE A 48 -1.442 4.439 1.289 1.00 1.11 C ATOM 372 CD1 ILE A 48 -1.528 4.292 -1.986 1.00 0.74 C ATOM 0 H ILE A 48 -1.129 6.717 2.521 1.00 0.45 H new ATOM 0 HA ILE A 48 -2.504 7.463 0.019 1.00 0.45 H new ATOM 0 HB ILE A 48 -0.653 5.820 -0.120 1.00 0.51 H new ATOM 0 HG12 ILE A 48 -3.131 4.203 -0.581 1.00 0.67 H new ATOM 0 HG13 ILE A 48 -2.986 5.739 -1.412 1.00 0.67 H new ATOM 0 HG21 ILE A 48 -0.938 3.578 0.850 1.00 1.11 H new ATOM 0 HG22 ILE A 48 -0.836 4.839 2.102 1.00 1.11 H new ATOM 0 HG23 ILE A 48 -2.413 4.132 1.677 1.00 1.11 H new ATOM 0 HD11 ILE A 48 -2.143 3.909 -2.800 1.00 0.74 H new ATOM 0 HD12 ILE A 48 -0.827 5.030 -2.377 1.00 0.74 H new ATOM 0 HD13 ILE A 48 -0.974 3.470 -1.532 1.00 0.74 H new ATOM 384 N ASP A 49 -4.741 6.564 0.564 1.00 0.50 N ATOM 385 CA ASP A 49 -6.103 6.199 0.935 1.00 0.57 C ATOM 386 C ASP A 49 -6.505 4.911 0.211 1.00 0.54 C ATOM 387 O ASP A 49 -5.865 4.523 -0.770 1.00 0.51 O ATOM 388 CB ASP A 49 -7.065 7.337 0.563 1.00 0.71 C ATOM 389 CG ASP A 49 -8.496 7.082 0.996 1.00 0.87 C ATOM 390 OD1 ASP A 49 -9.267 6.496 0.205 1.00 0.87 O ATOM 391 OD2 ASP A 49 -8.863 7.475 2.121 1.00 1.51 O ATOM 0 H ASP A 49 -4.657 6.977 -0.365 1.00 0.50 H new ATOM 0 HA ASP A 49 -6.153 6.032 2.011 1.00 0.57 H new ATOM 0 HB2 ASP A 49 -6.715 8.263 1.019 1.00 0.71 H new ATOM 0 HB3 ASP A 49 -7.041 7.485 -0.517 1.00 0.71 H new ATOM 396 N TYR A 50 -7.557 4.244 0.682 1.00 0.63 N ATOM 397 CA TYR A 50 -8.040 3.025 0.035 1.00 0.68 C ATOM 398 C TYR A 50 -8.523 3.323 -1.387 1.00 0.67 C ATOM 399 O TYR A 50 -8.605 2.426 -2.231 1.00 0.75 O ATOM 400 CB TYR A 50 -9.157 2.360 0.854 1.00 0.88 C ATOM 401 CG TYR A 50 -10.441 3.159 0.965 1.00 1.36 C ATOM 402 CD1 TYR A 50 -11.427 3.062 -0.008 1.00 1.73 C ATOM 403 CD2 TYR A 50 -10.677 3.989 2.053 1.00 1.76 C ATOM 404 CE1 TYR A 50 -12.607 3.772 0.096 1.00 2.37 C ATOM 405 CE2 TYR A 50 -11.856 4.705 2.163 1.00 2.45 C ATOM 406 CZ TYR A 50 -12.818 4.590 1.182 1.00 2.72 C ATOM 407 OH TYR A 50 -14.000 5.288 1.288 1.00 3.44 O ATOM 0 H TYR A 50 -8.089 4.525 1.505 1.00 0.63 H new ATOM 0 HA TYR A 50 -7.205 2.327 -0.020 1.00 0.68 H new ATOM 0 HB2 TYR A 50 -9.387 1.393 0.406 1.00 0.88 H new ATOM 0 HB3 TYR A 50 -8.782 2.165 1.859 1.00 0.88 H new ATOM 0 HD1 TYR A 50 -11.268 2.420 -0.862 1.00 1.73 H new ATOM 0 HD2 TYR A 50 -9.928 4.077 2.826 1.00 1.76 H new ATOM 0 HE1 TYR A 50 -13.361 3.685 -0.672 1.00 2.37 H new ATOM 0 HE2 TYR A 50 -12.022 5.351 3.013 1.00 2.45 H new ATOM 0 HH TYR A 50 -13.994 5.819 2.112 1.00 3.44 H new ATOM 417 N HIS A 51 -8.851 4.586 -1.632 1.00 0.68 N ATOM 418 CA HIS A 51 -9.168 5.071 -2.969 1.00 0.81 C ATOM 419 C HIS A 51 -7.994 4.808 -3.911 1.00 0.70 C ATOM 420 O HIS A 51 -8.175 4.368 -5.044 1.00 0.73 O ATOM 421 CB HIS A 51 -9.482 6.578 -2.897 1.00 1.08 C ATOM 422 CG HIS A 51 -9.604 7.284 -4.220 1.00 1.40 C ATOM 423 ND1 HIS A 51 -10.796 7.773 -4.709 1.00 2.17 N ATOM 424 CD2 HIS A 51 -8.661 7.632 -5.131 1.00 1.97 C ATOM 425 CE1 HIS A 51 -10.577 8.384 -5.858 1.00 2.73 C ATOM 426 NE2 HIS A 51 -9.292 8.315 -6.135 1.00 2.56 N ATOM 0 H HIS A 51 -8.905 5.303 -0.908 1.00 0.68 H new ATOM 0 HA HIS A 51 -10.040 4.544 -3.357 1.00 0.81 H new ATOM 0 HB2 HIS A 51 -10.415 6.710 -2.348 1.00 1.08 H new ATOM 0 HB3 HIS A 51 -8.699 7.066 -2.317 1.00 1.08 H new ATOM 0 HD2 HIS A 51 -7.605 7.411 -5.074 1.00 1.97 H new ATOM 0 HE1 HIS A 51 -11.328 8.862 -6.470 1.00 2.73 H new ATOM 0 HE2 HIS A 51 -8.841 8.706 -6.962 1.00 2.56 H new ATOM 435 N GLU A 52 -6.795 5.059 -3.412 1.00 0.68 N ATOM 436 CA GLU A 52 -5.586 4.984 -4.222 1.00 0.69 C ATOM 437 C GLU A 52 -4.963 3.597 -4.134 1.00 0.55 C ATOM 438 O GLU A 52 -4.244 3.164 -5.037 1.00 0.56 O ATOM 439 CB GLU A 52 -4.597 6.035 -3.732 1.00 0.92 C ATOM 440 CG GLU A 52 -5.230 7.402 -3.553 1.00 0.72 C ATOM 441 CD GLU A 52 -4.327 8.365 -2.827 1.00 0.85 C ATOM 442 OE1 GLU A 52 -4.248 8.283 -1.588 1.00 1.19 O ATOM 443 OE2 GLU A 52 -3.706 9.210 -3.500 1.00 1.21 O ATOM 0 H GLU A 52 -6.630 5.319 -2.440 1.00 0.68 H new ATOM 0 HA GLU A 52 -5.841 5.173 -5.265 1.00 0.69 H new ATOM 0 HB2 GLU A 52 -4.170 5.711 -2.783 1.00 0.92 H new ATOM 0 HB3 GLU A 52 -3.774 6.111 -4.442 1.00 0.92 H new ATOM 0 HG2 GLU A 52 -5.483 7.813 -4.531 1.00 0.72 H new ATOM 0 HG3 GLU A 52 -6.164 7.297 -3.000 1.00 0.72 H new ATOM 450 N LEU A 53 -5.263 2.897 -3.047 1.00 0.51 N ATOM 451 CA LEU A 53 -4.727 1.561 -2.811 1.00 0.48 C ATOM 452 C LEU A 53 -5.096 0.605 -3.941 1.00 0.42 C ATOM 453 O LEU A 53 -4.375 -0.346 -4.203 1.00 0.44 O ATOM 454 CB LEU A 53 -5.235 1.001 -1.477 1.00 0.55 C ATOM 455 CG LEU A 53 -4.796 -0.433 -1.165 1.00 0.59 C ATOM 456 CD1 LEU A 53 -3.292 -0.509 -0.950 1.00 1.23 C ATOM 457 CD2 LEU A 53 -5.536 -0.960 0.050 1.00 1.41 C ATOM 0 H LEU A 53 -5.880 3.236 -2.309 1.00 0.51 H new ATOM 0 HA LEU A 53 -3.641 1.649 -2.773 1.00 0.48 H new ATOM 0 HB2 LEU A 53 -4.892 1.652 -0.673 1.00 0.55 H new ATOM 0 HB3 LEU A 53 -6.324 1.039 -1.476 1.00 0.55 H new ATOM 0 HG LEU A 53 -5.045 -1.058 -2.022 1.00 0.59 H new ATOM 0 HD11 LEU A 53 -3.007 -1.538 -0.730 1.00 1.23 H new ATOM 0 HD12 LEU A 53 -2.778 -0.175 -1.851 1.00 1.23 H new ATOM 0 HD13 LEU A 53 -3.011 0.132 -0.114 1.00 1.23 H new ATOM 0 HD21 LEU A 53 -5.213 -1.980 0.259 1.00 1.41 H new ATOM 0 HD22 LEU A 53 -5.319 -0.327 0.911 1.00 1.41 H new ATOM 0 HD23 LEU A 53 -6.608 -0.952 -0.145 1.00 1.41 H new ATOM 469 N LYS A 54 -6.204 0.876 -4.619 1.00 0.44 N ATOM 470 CA LYS A 54 -6.705 -0.020 -5.659 1.00 0.47 C ATOM 471 C LYS A 54 -5.678 -0.234 -6.763 1.00 0.45 C ATOM 472 O LYS A 54 -5.434 -1.361 -7.185 1.00 0.55 O ATOM 473 CB LYS A 54 -7.990 0.531 -6.271 1.00 0.59 C ATOM 474 CG LYS A 54 -9.056 0.867 -5.249 1.00 1.36 C ATOM 475 CD LYS A 54 -10.277 1.482 -5.910 1.00 1.61 C ATOM 476 CE LYS A 54 -11.263 1.996 -4.880 1.00 1.79 C ATOM 477 NZ LYS A 54 -11.793 0.902 -4.023 1.00 2.47 N ATOM 0 H LYS A 54 -6.774 1.708 -4.469 1.00 0.44 H new ATOM 0 HA LYS A 54 -6.907 -0.979 -5.182 1.00 0.47 H new ATOM 0 HB2 LYS A 54 -7.754 1.427 -6.844 1.00 0.59 H new ATOM 0 HB3 LYS A 54 -8.390 -0.200 -6.973 1.00 0.59 H new ATOM 0 HG2 LYS A 54 -9.346 -0.036 -4.712 1.00 1.36 H new ATOM 0 HG3 LYS A 54 -8.651 1.560 -4.512 1.00 1.36 H new ATOM 0 HD2 LYS A 54 -9.967 2.301 -6.560 1.00 1.61 H new ATOM 0 HD3 LYS A 54 -10.763 0.739 -6.543 1.00 1.61 H new ATOM 0 HE2 LYS A 54 -10.777 2.744 -4.254 1.00 1.79 H new ATOM 0 HE3 LYS A 54 -12.090 2.493 -5.386 1.00 1.79 H new ATOM 0 HZ1 LYS A 54 -12.537 1.278 -3.401 1.00 2.47 H new ATOM 0 HZ2 LYS A 54 -12.190 0.152 -4.624 1.00 2.47 H new ATOM 0 HZ3 LYS A 54 -11.023 0.511 -3.444 1.00 2.47 H new ATOM 491 N VAL A 55 -5.080 0.848 -7.229 1.00 0.44 N ATOM 492 CA VAL A 55 -4.085 0.758 -8.282 1.00 0.48 C ATOM 493 C VAL A 55 -2.728 0.388 -7.691 1.00 0.46 C ATOM 494 O VAL A 55 -1.862 -0.154 -8.377 1.00 0.50 O ATOM 495 CB VAL A 55 -3.986 2.074 -9.084 1.00 0.60 C ATOM 496 CG1 VAL A 55 -5.348 2.449 -9.650 1.00 1.21 C ATOM 497 CG2 VAL A 55 -3.445 3.199 -8.222 1.00 1.16 C ATOM 0 H VAL A 55 -5.265 1.795 -6.897 1.00 0.44 H new ATOM 0 HA VAL A 55 -4.397 -0.025 -8.973 1.00 0.48 H new ATOM 0 HB VAL A 55 -3.291 1.917 -9.909 1.00 0.60 H new ATOM 0 HG11 VAL A 55 -5.265 3.379 -10.213 1.00 1.21 H new ATOM 0 HG12 VAL A 55 -5.699 1.655 -10.310 1.00 1.21 H new ATOM 0 HG13 VAL A 55 -6.057 2.582 -8.833 1.00 1.21 H new ATOM 0 HG21 VAL A 55 -3.386 4.113 -8.812 1.00 1.16 H new ATOM 0 HG22 VAL A 55 -4.109 3.358 -7.372 1.00 1.16 H new ATOM 0 HG23 VAL A 55 -2.451 2.935 -7.861 1.00 1.16 H new ATOM 507 N ALA A 56 -2.568 0.660 -6.398 1.00 0.46 N ATOM 508 CA ALA A 56 -1.350 0.304 -5.685 1.00 0.51 C ATOM 509 C ALA A 56 -1.252 -1.206 -5.517 1.00 0.49 C ATOM 510 O ALA A 56 -0.266 -1.822 -5.914 1.00 0.58 O ATOM 511 CB ALA A 56 -1.312 0.991 -4.329 1.00 0.55 C ATOM 0 H ALA A 56 -3.270 1.127 -5.824 1.00 0.46 H new ATOM 0 HA ALA A 56 -0.495 0.642 -6.271 1.00 0.51 H new ATOM 0 HB1 ALA A 56 -0.396 0.715 -3.807 1.00 0.55 H new ATOM 0 HB2 ALA A 56 -1.340 2.072 -4.468 1.00 0.55 H new ATOM 0 HB3 ALA A 56 -2.174 0.679 -3.739 1.00 0.55 H new ATOM 517 N MET A 57 -2.297 -1.801 -4.951 1.00 0.44 N ATOM 518 CA MET A 57 -2.326 -3.240 -4.722 1.00 0.49 C ATOM 519 C MET A 57 -2.304 -3.997 -6.041 1.00 0.48 C ATOM 520 O MET A 57 -1.862 -5.145 -6.110 1.00 0.55 O ATOM 521 CB MET A 57 -3.544 -3.644 -3.876 1.00 0.59 C ATOM 522 CG MET A 57 -4.901 -3.223 -4.431 1.00 0.70 C ATOM 523 SD MET A 57 -5.429 -4.204 -5.852 1.00 1.75 S ATOM 524 CE MET A 57 -5.378 -5.841 -5.143 1.00 1.48 C ATOM 0 H MET A 57 -3.135 -1.308 -4.643 1.00 0.44 H new ATOM 0 HA MET A 57 -1.430 -3.508 -4.162 1.00 0.49 H new ATOM 0 HB2 MET A 57 -3.540 -4.728 -3.760 1.00 0.59 H new ATOM 0 HB3 MET A 57 -3.430 -3.216 -2.880 1.00 0.59 H new ATOM 0 HG2 MET A 57 -5.649 -3.306 -3.643 1.00 0.70 H new ATOM 0 HG3 MET A 57 -4.857 -2.173 -4.720 1.00 0.70 H new ATOM 0 HE1 MET A 57 -6.050 -6.498 -5.696 1.00 1.48 H new ATOM 0 HE2 MET A 57 -4.362 -6.230 -5.199 1.00 1.48 H new ATOM 0 HE3 MET A 57 -5.692 -5.796 -4.100 1.00 1.48 H new ATOM 534 N ARG A 58 -2.794 -3.341 -7.079 1.00 0.48 N ATOM 535 CA ARG A 58 -2.746 -3.883 -8.427 1.00 0.55 C ATOM 536 C ARG A 58 -1.294 -4.015 -8.877 1.00 0.59 C ATOM 537 O ARG A 58 -0.856 -5.091 -9.284 1.00 0.68 O ATOM 538 CB ARG A 58 -3.513 -2.974 -9.391 1.00 0.68 C ATOM 539 CG ARG A 58 -3.702 -3.575 -10.774 1.00 1.10 C ATOM 540 CD ARG A 58 -4.344 -2.588 -11.736 1.00 1.25 C ATOM 541 NE ARG A 58 -3.430 -1.507 -12.100 1.00 1.66 N ATOM 542 CZ ARG A 58 -3.804 -0.372 -12.691 1.00 2.15 C ATOM 543 NH1 ARG A 58 -5.084 -0.143 -12.966 1.00 2.27 N ATOM 544 NH2 ARG A 58 -2.897 0.542 -13.007 1.00 2.97 N ATOM 0 H ARG A 58 -3.234 -2.423 -7.013 1.00 0.48 H new ATOM 0 HA ARG A 58 -3.213 -4.868 -8.430 1.00 0.55 H new ATOM 0 HB2 ARG A 58 -4.491 -2.749 -8.965 1.00 0.68 H new ATOM 0 HB3 ARG A 58 -2.981 -2.027 -9.485 1.00 0.68 H new ATOM 0 HG2 ARG A 58 -2.736 -3.891 -11.168 1.00 1.10 H new ATOM 0 HG3 ARG A 58 -4.323 -4.468 -10.701 1.00 1.10 H new ATOM 0 HD2 ARG A 58 -4.661 -3.113 -12.637 1.00 1.25 H new ATOM 0 HD3 ARG A 58 -5.240 -2.167 -11.280 1.00 1.25 H new ATOM 0 HE ARG A 58 -2.440 -1.629 -11.888 1.00 1.66 H new ATOM 0 HH11 ARG A 58 -5.790 -0.839 -12.725 1.00 2.27 H new ATOM 0 HH12 ARG A 58 -5.360 0.728 -13.418 1.00 2.27 H new ATOM 0 HH21 ARG A 58 -1.912 0.377 -12.798 1.00 2.97 H new ATOM 0 HH22 ARG A 58 -3.184 1.410 -13.459 1.00 2.97 H new ATOM 558 N ALA A 59 -0.549 -2.916 -8.768 1.00 0.60 N ATOM 559 CA ALA A 59 0.860 -2.893 -9.148 1.00 0.72 C ATOM 560 C ALA A 59 1.671 -3.881 -8.320 1.00 0.73 C ATOM 561 O ALA A 59 2.600 -4.512 -8.827 1.00 0.84 O ATOM 562 CB ALA A 59 1.425 -1.489 -9.003 1.00 0.81 C ATOM 0 H ALA A 59 -0.902 -2.026 -8.417 1.00 0.60 H new ATOM 0 HA ALA A 59 0.931 -3.194 -10.193 1.00 0.72 H new ATOM 0 HB1 ALA A 59 2.477 -1.489 -9.290 1.00 0.81 H new ATOM 0 HB2 ALA A 59 0.872 -0.806 -9.648 1.00 0.81 H new ATOM 0 HB3 ALA A 59 1.332 -1.165 -7.967 1.00 0.81 H new ATOM 568 N LEU A 60 1.325 -4.000 -7.045 1.00 0.68 N ATOM 569 CA LEU A 60 1.912 -5.014 -6.182 1.00 0.78 C ATOM 570 C LEU A 60 1.588 -6.403 -6.702 1.00 0.78 C ATOM 571 O LEU A 60 2.478 -7.230 -6.905 1.00 0.96 O ATOM 572 CB LEU A 60 1.384 -4.870 -4.759 1.00 0.80 C ATOM 573 CG LEU A 60 2.209 -3.984 -3.831 1.00 0.95 C ATOM 574 CD1 LEU A 60 2.244 -2.543 -4.314 1.00 1.82 C ATOM 575 CD2 LEU A 60 1.646 -4.071 -2.429 1.00 1.32 C ATOM 0 H LEU A 60 0.637 -3.403 -6.585 1.00 0.68 H new ATOM 0 HA LEU A 60 2.993 -4.875 -6.179 1.00 0.78 H new ATOM 0 HB2 LEU A 60 0.371 -4.470 -4.806 1.00 0.80 H new ATOM 0 HB3 LEU A 60 1.314 -5.863 -4.315 1.00 0.80 H new ATOM 0 HG LEU A 60 3.238 -4.342 -3.831 1.00 0.95 H new ATOM 0 HD11 LEU A 60 2.841 -1.943 -3.627 1.00 1.82 H new ATOM 0 HD12 LEU A 60 2.687 -2.503 -5.309 1.00 1.82 H new ATOM 0 HD13 LEU A 60 1.229 -2.147 -4.353 1.00 1.82 H new ATOM 0 HD21 LEU A 60 2.232 -3.439 -1.762 1.00 1.32 H new ATOM 0 HD22 LEU A 60 0.610 -3.733 -2.431 1.00 1.32 H new ATOM 0 HD23 LEU A 60 1.690 -5.104 -2.083 1.00 1.32 H new ATOM 587 N GLY A 61 0.308 -6.653 -6.914 1.00 0.68 N ATOM 588 CA GLY A 61 -0.110 -7.908 -7.481 1.00 0.72 C ATOM 589 C GLY A 61 -0.867 -8.792 -6.512 1.00 0.75 C ATOM 590 O GLY A 61 -0.327 -9.778 -6.012 1.00 0.96 O ATOM 0 H GLY A 61 -0.450 -6.004 -6.702 1.00 0.68 H new ATOM 0 HA2 GLY A 61 -0.740 -7.713 -8.349 1.00 0.72 H new ATOM 0 HA3 GLY A 61 0.768 -8.445 -7.839 1.00 0.72 H new ATOM 594 N PHE A 62 -2.110 -8.428 -6.229 1.00 0.72 N ATOM 595 CA PHE A 62 -3.016 -9.303 -5.491 1.00 0.80 C ATOM 596 C PHE A 62 -4.302 -9.468 -6.283 1.00 0.89 C ATOM 597 O PHE A 62 -4.432 -8.930 -7.385 1.00 1.01 O ATOM 598 CB PHE A 62 -3.364 -8.749 -4.107 1.00 0.78 C ATOM 599 CG PHE A 62 -2.192 -8.295 -3.298 1.00 0.80 C ATOM 600 CD1 PHE A 62 -1.333 -9.212 -2.717 1.00 0.97 C ATOM 601 CD2 PHE A 62 -1.960 -6.947 -3.110 1.00 0.80 C ATOM 602 CE1 PHE A 62 -0.257 -8.785 -1.961 1.00 1.08 C ATOM 603 CE2 PHE A 62 -0.894 -6.513 -2.359 1.00 0.91 C ATOM 604 CZ PHE A 62 -0.037 -7.432 -1.782 1.00 1.03 C ATOM 0 H PHE A 62 -2.516 -7.532 -6.499 1.00 0.72 H new ATOM 0 HA PHE A 62 -2.509 -10.258 -5.354 1.00 0.80 H new ATOM 0 HB2 PHE A 62 -4.049 -7.910 -4.229 1.00 0.78 H new ATOM 0 HB3 PHE A 62 -3.897 -9.518 -3.548 1.00 0.78 H new ATOM 0 HD1 PHE A 62 -1.505 -10.269 -2.855 1.00 0.97 H new ATOM 0 HD2 PHE A 62 -2.625 -6.224 -3.559 1.00 0.80 H new ATOM 0 HE1 PHE A 62 0.410 -9.506 -1.512 1.00 1.08 H new ATOM 0 HE2 PHE A 62 -0.726 -5.455 -2.220 1.00 0.91 H new ATOM 0 HZ PHE A 62 0.802 -7.094 -1.193 1.00 1.03 H new ATOM 614 N ASP A 63 -5.251 -10.187 -5.712 1.00 1.21 N ATOM 615 CA ASP A 63 -6.543 -10.388 -6.351 1.00 1.42 C ATOM 616 C ASP A 63 -7.640 -10.418 -5.296 1.00 1.36 C ATOM 617 O ASP A 63 -7.858 -11.438 -4.643 1.00 1.98 O ATOM 618 CB ASP A 63 -6.535 -11.685 -7.161 1.00 1.81 C ATOM 619 CG ASP A 63 -7.748 -11.820 -8.049 1.00 2.36 C ATOM 620 OD1 ASP A 63 -7.918 -10.977 -8.958 1.00 2.85 O ATOM 621 OD2 ASP A 63 -8.530 -12.770 -7.860 1.00 2.74 O ATOM 0 H ASP A 63 -5.153 -10.643 -4.805 1.00 1.21 H new ATOM 0 HA ASP A 63 -6.738 -9.561 -7.034 1.00 1.42 H new ATOM 0 HB2 ASP A 63 -5.634 -11.721 -7.774 1.00 1.81 H new ATOM 0 HB3 ASP A 63 -6.491 -12.535 -6.480 1.00 1.81 H new ATOM 626 N VAL A 64 -8.302 -9.281 -5.109 1.00 0.90 N ATOM 627 CA VAL A 64 -9.260 -9.127 -4.011 1.00 0.93 C ATOM 628 C VAL A 64 -10.609 -8.541 -4.450 1.00 0.86 C ATOM 629 O VAL A 64 -11.620 -8.760 -3.784 1.00 0.95 O ATOM 630 CB VAL A 64 -8.681 -8.230 -2.897 1.00 1.16 C ATOM 631 CG1 VAL A 64 -7.478 -8.886 -2.238 1.00 1.35 C ATOM 632 CG2 VAL A 64 -8.311 -6.865 -3.454 1.00 1.33 C ATOM 0 H VAL A 64 -8.196 -8.455 -5.698 1.00 0.90 H new ATOM 0 HA VAL A 64 -9.437 -10.137 -3.642 1.00 0.93 H new ATOM 0 HB VAL A 64 -9.448 -8.096 -2.135 1.00 1.16 H new ATOM 0 HG11 VAL A 64 -7.090 -8.232 -1.457 1.00 1.35 H new ATOM 0 HG12 VAL A 64 -7.778 -9.838 -1.799 1.00 1.35 H new ATOM 0 HG13 VAL A 64 -6.703 -9.059 -2.985 1.00 1.35 H new ATOM 0 HG21 VAL A 64 -7.904 -6.244 -2.656 1.00 1.33 H new ATOM 0 HG22 VAL A 64 -7.564 -6.983 -4.239 1.00 1.33 H new ATOM 0 HG23 VAL A 64 -9.199 -6.388 -3.868 1.00 1.33 H new ATOM 642 N LYS A 65 -10.618 -7.795 -5.556 1.00 0.88 N ATOM 643 CA LYS A 65 -11.814 -7.078 -6.004 1.00 0.94 C ATOM 644 C LYS A 65 -12.213 -6.003 -4.993 1.00 0.80 C ATOM 645 O LYS A 65 -11.493 -5.749 -4.032 1.00 0.74 O ATOM 646 CB LYS A 65 -12.990 -8.030 -6.253 1.00 1.18 C ATOM 647 CG LYS A 65 -12.932 -8.770 -7.581 1.00 1.54 C ATOM 648 CD LYS A 65 -12.533 -10.230 -7.412 1.00 1.58 C ATOM 649 CE LYS A 65 -11.027 -10.420 -7.451 1.00 1.75 C ATOM 650 NZ LYS A 65 -10.465 -10.098 -8.788 1.00 2.52 N ATOM 0 H LYS A 65 -9.806 -7.671 -6.161 1.00 0.88 H new ATOM 0 HA LYS A 65 -11.565 -6.599 -6.951 1.00 0.94 H new ATOM 0 HB2 LYS A 65 -13.027 -8.761 -5.445 1.00 1.18 H new ATOM 0 HB3 LYS A 65 -13.918 -7.460 -6.209 1.00 1.18 H new ATOM 0 HG2 LYS A 65 -13.906 -8.716 -8.067 1.00 1.54 H new ATOM 0 HG3 LYS A 65 -12.219 -8.275 -8.240 1.00 1.54 H new ATOM 0 HD2 LYS A 65 -12.920 -10.604 -6.464 1.00 1.58 H new ATOM 0 HD3 LYS A 65 -12.993 -10.825 -8.201 1.00 1.58 H new ATOM 0 HE2 LYS A 65 -10.561 -9.785 -6.698 1.00 1.75 H new ATOM 0 HE3 LYS A 65 -10.784 -11.451 -7.193 1.00 1.75 H new ATOM 0 HZ1 LYS A 65 -9.608 -10.665 -8.950 1.00 2.52 H new ATOM 0 HZ2 LYS A 65 -11.168 -10.317 -9.522 1.00 2.52 H new ATOM 0 HZ3 LYS A 65 -10.224 -9.087 -8.829 1.00 2.52 H new ATOM 664 N LYS A 66 -13.363 -5.383 -5.214 1.00 0.87 N ATOM 665 CA LYS A 66 -13.828 -4.279 -4.375 1.00 0.86 C ATOM 666 C LYS A 66 -14.026 -4.684 -2.898 1.00 0.77 C ATOM 667 O LYS A 66 -13.483 -4.024 -2.014 1.00 0.71 O ATOM 668 CB LYS A 66 -15.119 -3.690 -4.952 1.00 1.09 C ATOM 669 CG LYS A 66 -15.757 -2.615 -4.085 1.00 1.44 C ATOM 670 CD LYS A 66 -16.932 -1.960 -4.799 1.00 1.88 C ATOM 671 CE LYS A 66 -17.691 -1.011 -3.886 1.00 2.34 C ATOM 672 NZ LYS A 66 -18.364 -1.732 -2.773 1.00 2.94 N ATOM 0 H LYS A 66 -13.999 -5.626 -5.974 1.00 0.87 H new ATOM 0 HA LYS A 66 -13.045 -3.521 -4.382 1.00 0.86 H new ATOM 0 HB2 LYS A 66 -14.905 -3.269 -5.934 1.00 1.09 H new ATOM 0 HB3 LYS A 66 -15.838 -4.496 -5.100 1.00 1.09 H new ATOM 0 HG2 LYS A 66 -16.097 -3.054 -3.147 1.00 1.44 H new ATOM 0 HG3 LYS A 66 -15.014 -1.859 -3.832 1.00 1.44 H new ATOM 0 HD2 LYS A 66 -16.569 -1.414 -5.670 1.00 1.88 H new ATOM 0 HD3 LYS A 66 -17.610 -2.731 -5.166 1.00 1.88 H new ATOM 0 HE2 LYS A 66 -17.002 -0.273 -3.476 1.00 2.34 H new ATOM 0 HE3 LYS A 66 -18.434 -0.465 -4.467 1.00 2.34 H new ATOM 0 HZ1 LYS A 66 -19.078 -1.112 -2.339 1.00 2.94 H new ATOM 0 HZ2 LYS A 66 -18.826 -2.587 -3.143 1.00 2.94 H new ATOM 0 HZ3 LYS A 66 -17.659 -2.002 -2.057 1.00 2.94 H new ATOM 686 N PRO A 67 -14.791 -5.763 -2.597 1.00 0.88 N ATOM 687 CA PRO A 67 -15.091 -6.147 -1.206 1.00 0.94 C ATOM 688 C PRO A 67 -13.839 -6.344 -0.352 1.00 0.86 C ATOM 689 O PRO A 67 -13.739 -5.823 0.765 1.00 0.89 O ATOM 690 CB PRO A 67 -15.847 -7.473 -1.350 1.00 1.14 C ATOM 691 CG PRO A 67 -16.417 -7.437 -2.723 1.00 1.21 C ATOM 692 CD PRO A 67 -15.422 -6.688 -3.560 1.00 1.05 C ATOM 0 HA PRO A 67 -15.655 -5.366 -0.696 1.00 0.94 H new ATOM 0 HB2 PRO A 67 -15.180 -8.325 -1.221 1.00 1.14 H new ATOM 0 HB3 PRO A 67 -16.631 -7.565 -0.598 1.00 1.14 H new ATOM 0 HG2 PRO A 67 -16.572 -8.445 -3.108 1.00 1.21 H new ATOM 0 HG3 PRO A 67 -17.387 -6.940 -2.731 1.00 1.21 H new ATOM 0 HD2 PRO A 67 -14.691 -7.359 -4.011 1.00 1.05 H new ATOM 0 HD3 PRO A 67 -15.907 -6.150 -4.375 1.00 1.05 H new ATOM 700 N GLU A 68 -12.870 -7.069 -0.884 1.00 0.82 N ATOM 701 CA GLU A 68 -11.692 -7.421 -0.112 1.00 0.81 C ATOM 702 C GLU A 68 -10.630 -6.329 -0.172 1.00 0.68 C ATOM 703 O GLU A 68 -9.656 -6.383 0.568 1.00 0.72 O ATOM 704 CB GLU A 68 -11.103 -8.735 -0.618 1.00 0.91 C ATOM 705 CG GLU A 68 -12.094 -9.883 -0.628 1.00 1.63 C ATOM 706 CD GLU A 68 -12.615 -10.216 0.752 1.00 1.76 C ATOM 707 OE1 GLU A 68 -11.908 -10.914 1.507 1.00 1.77 O ATOM 708 OE2 GLU A 68 -13.739 -9.791 1.083 1.00 2.38 O ATOM 0 H GLU A 68 -12.875 -7.423 -1.841 1.00 0.82 H new ATOM 0 HA GLU A 68 -12.004 -7.534 0.926 1.00 0.81 H new ATOM 0 HB2 GLU A 68 -10.722 -8.587 -1.628 1.00 0.91 H new ATOM 0 HB3 GLU A 68 -10.252 -9.006 0.007 1.00 0.91 H new ATOM 0 HG2 GLU A 68 -12.932 -9.628 -1.277 1.00 1.63 H new ATOM 0 HG3 GLU A 68 -11.617 -10.765 -1.055 1.00 1.63 H new ATOM 715 N ILE A 69 -10.817 -5.335 -1.039 1.00 0.65 N ATOM 716 CA ILE A 69 -9.776 -4.332 -1.265 1.00 0.63 C ATOM 717 C ILE A 69 -9.821 -3.206 -0.235 1.00 0.58 C ATOM 718 O ILE A 69 -8.776 -2.744 0.222 1.00 0.61 O ATOM 719 CB ILE A 69 -9.833 -3.761 -2.702 1.00 0.72 C ATOM 720 CG1 ILE A 69 -8.476 -3.202 -3.111 1.00 0.76 C ATOM 721 CG2 ILE A 69 -10.906 -2.688 -2.848 1.00 1.23 C ATOM 722 CD1 ILE A 69 -8.386 -2.917 -4.590 1.00 0.95 C ATOM 0 H ILE A 69 -11.666 -5.203 -1.589 1.00 0.65 H new ATOM 0 HA ILE A 69 -8.823 -4.848 -1.143 1.00 0.63 H new ATOM 0 HB ILE A 69 -10.096 -4.585 -3.365 1.00 0.72 H new ATOM 0 HG12 ILE A 69 -8.283 -2.284 -2.556 1.00 0.76 H new ATOM 0 HG13 ILE A 69 -7.697 -3.912 -2.834 1.00 0.76 H new ATOM 0 HG21 ILE A 69 -10.911 -2.315 -3.872 1.00 1.23 H new ATOM 0 HG22 ILE A 69 -11.881 -3.114 -2.612 1.00 1.23 H new ATOM 0 HG23 ILE A 69 -10.694 -1.866 -2.164 1.00 1.23 H new ATOM 0 HD11 ILE A 69 -7.398 -2.521 -4.825 1.00 0.95 H new ATOM 0 HD12 ILE A 69 -8.550 -3.839 -5.149 1.00 0.95 H new ATOM 0 HD13 ILE A 69 -9.145 -2.186 -4.866 1.00 0.95 H new ATOM 734 N LEU A 70 -11.011 -2.767 0.154 1.00 0.60 N ATOM 735 CA LEU A 70 -11.101 -1.739 1.178 1.00 0.63 C ATOM 736 C LEU A 70 -10.926 -2.378 2.544 1.00 0.63 C ATOM 737 O LEU A 70 -10.343 -1.782 3.444 1.00 0.68 O ATOM 738 CB LEU A 70 -12.408 -0.902 1.085 1.00 0.77 C ATOM 739 CG LEU A 70 -13.748 -1.557 1.496 1.00 0.82 C ATOM 740 CD1 LEU A 70 -13.964 -2.874 0.783 1.00 1.13 C ATOM 741 CD2 LEU A 70 -13.841 -1.744 3.006 1.00 1.08 C ATOM 0 H LEU A 70 -11.904 -3.097 -0.213 1.00 0.60 H new ATOM 0 HA LEU A 70 -10.296 -1.023 1.013 1.00 0.63 H new ATOM 0 HB2 LEU A 70 -12.274 -0.013 1.701 1.00 0.77 H new ATOM 0 HB3 LEU A 70 -12.510 -0.564 0.054 1.00 0.77 H new ATOM 0 HG LEU A 70 -14.542 -0.874 1.192 1.00 0.82 H new ATOM 0 HD11 LEU A 70 -14.915 -3.306 1.096 1.00 1.13 H new ATOM 0 HD12 LEU A 70 -13.978 -2.707 -0.294 1.00 1.13 H new ATOM 0 HD13 LEU A 70 -13.155 -3.560 1.033 1.00 1.13 H new ATOM 0 HD21 LEU A 70 -14.795 -2.207 3.257 1.00 1.08 H new ATOM 0 HD22 LEU A 70 -13.027 -2.385 3.344 1.00 1.08 H new ATOM 0 HD23 LEU A 70 -13.767 -0.774 3.498 1.00 1.08 H new ATOM 753 N GLU A 71 -11.410 -3.614 2.685 1.00 0.64 N ATOM 754 CA GLU A 71 -11.243 -4.341 3.928 1.00 0.70 C ATOM 755 C GLU A 71 -9.783 -4.724 4.088 1.00 0.65 C ATOM 756 O GLU A 71 -9.281 -4.867 5.197 1.00 0.70 O ATOM 757 CB GLU A 71 -12.134 -5.585 3.956 1.00 0.85 C ATOM 758 CG GLU A 71 -12.087 -6.326 5.282 1.00 1.17 C ATOM 759 CD GLU A 71 -12.373 -5.421 6.465 1.00 1.22 C ATOM 760 OE1 GLU A 71 -13.564 -5.233 6.800 1.00 1.66 O ATOM 761 OE2 GLU A 71 -11.411 -4.896 7.067 1.00 1.61 O ATOM 0 H GLU A 71 -11.914 -4.121 1.958 1.00 0.64 H new ATOM 0 HA GLU A 71 -11.543 -3.703 4.759 1.00 0.70 H new ATOM 0 HB2 GLU A 71 -13.163 -5.292 3.747 1.00 0.85 H new ATOM 0 HB3 GLU A 71 -11.827 -6.261 3.158 1.00 0.85 H new ATOM 0 HG2 GLU A 71 -12.814 -7.138 5.266 1.00 1.17 H new ATOM 0 HG3 GLU A 71 -11.104 -6.780 5.406 1.00 1.17 H new ATOM 768 N LEU A 72 -9.101 -4.854 2.960 1.00 0.62 N ATOM 769 CA LEU A 72 -7.687 -5.166 2.957 1.00 0.68 C ATOM 770 C LEU A 72 -6.934 -4.143 3.799 1.00 0.67 C ATOM 771 O LEU A 72 -6.261 -4.486 4.782 1.00 0.74 O ATOM 772 CB LEU A 72 -7.160 -5.193 1.511 1.00 0.74 C ATOM 773 CG LEU A 72 -5.707 -5.644 1.309 1.00 0.92 C ATOM 774 CD1 LEU A 72 -5.531 -6.210 -0.089 1.00 1.07 C ATOM 775 CD2 LEU A 72 -4.746 -4.482 1.504 1.00 1.01 C ATOM 0 H LEU A 72 -9.510 -4.747 2.032 1.00 0.62 H new ATOM 0 HA LEU A 72 -7.528 -6.152 3.394 1.00 0.68 H new ATOM 0 HB2 LEU A 72 -7.804 -5.852 0.928 1.00 0.74 H new ATOM 0 HB3 LEU A 72 -7.266 -4.192 1.093 1.00 0.74 H new ATOM 0 HG LEU A 72 -5.484 -6.412 2.050 1.00 0.92 H new ATOM 0 HD11 LEU A 72 -4.497 -6.528 -0.225 1.00 1.07 H new ATOM 0 HD12 LEU A 72 -6.194 -7.065 -0.222 1.00 1.07 H new ATOM 0 HD13 LEU A 72 -5.775 -5.444 -0.825 1.00 1.07 H new ATOM 0 HD21 LEU A 72 -3.723 -4.827 1.356 1.00 1.01 H new ATOM 0 HD22 LEU A 72 -4.973 -3.697 0.782 1.00 1.01 H new ATOM 0 HD23 LEU A 72 -4.853 -4.087 2.514 1.00 1.01 H new ATOM 787 N MET A 73 -7.090 -2.877 3.440 1.00 0.70 N ATOM 788 CA MET A 73 -6.405 -1.825 4.156 1.00 0.82 C ATOM 789 C MET A 73 -7.054 -1.607 5.505 1.00 0.85 C ATOM 790 O MET A 73 -6.391 -1.200 6.442 1.00 1.02 O ATOM 791 CB MET A 73 -6.356 -0.517 3.347 1.00 0.96 C ATOM 792 CG MET A 73 -7.673 0.247 3.231 1.00 0.98 C ATOM 793 SD MET A 73 -8.120 1.149 4.734 1.00 1.29 S ATOM 794 CE MET A 73 -6.530 1.833 5.212 1.00 0.76 C ATOM 0 H MET A 73 -7.677 -2.562 2.668 1.00 0.70 H new ATOM 0 HA MET A 73 -5.373 -2.140 4.309 1.00 0.82 H new ATOM 0 HB2 MET A 73 -5.616 0.141 3.802 1.00 0.96 H new ATOM 0 HB3 MET A 73 -6.003 -0.747 2.342 1.00 0.96 H new ATOM 0 HG2 MET A 73 -7.603 0.951 2.402 1.00 0.98 H new ATOM 0 HG3 MET A 73 -8.471 -0.455 2.987 1.00 0.98 H new ATOM 0 HE1 MET A 73 -6.683 2.654 5.912 1.00 0.76 H new ATOM 0 HE2 MET A 73 -5.929 1.058 5.688 1.00 0.76 H new ATOM 0 HE3 MET A 73 -6.012 2.202 4.327 1.00 0.76 H new ATOM 804 N ASN A 74 -8.344 -1.908 5.605 1.00 0.82 N ATOM 805 CA ASN A 74 -9.089 -1.650 6.828 1.00 0.94 C ATOM 806 C ASN A 74 -8.584 -2.533 7.960 1.00 0.92 C ATOM 807 O ASN A 74 -8.435 -2.074 9.092 1.00 1.00 O ATOM 808 CB ASN A 74 -10.586 -1.877 6.612 1.00 1.05 C ATOM 809 CG ASN A 74 -11.429 -0.969 7.481 1.00 1.26 C ATOM 810 OD1 ASN A 74 -10.967 0.257 7.665 1.00 1.62 O flip ATOM 811 ND2 ASN A 74 -12.495 -1.355 7.961 1.00 1.88 N flip ATOM 0 H ASN A 74 -8.893 -2.330 4.856 1.00 0.82 H new ATOM 0 HA ASN A 74 -8.934 -0.607 7.102 1.00 0.94 H new ATOM 0 HB2 ASN A 74 -10.831 -1.705 5.564 1.00 1.05 H new ATOM 0 HB3 ASN A 74 -10.830 -2.917 6.830 1.00 1.05 H new ATOM 0 HD21 ASN A 74 -12.814 -2.309 7.794 1.00 1.88 H new ATOM 0 HD22 ASN A 74 -13.059 -0.720 8.526 1.00 1.88 H new ATOM 818 N GLU A 75 -8.336 -3.803 7.651 1.00 0.88 N ATOM 819 CA GLU A 75 -7.699 -4.717 8.598 1.00 0.95 C ATOM 820 C GLU A 75 -6.428 -4.125 9.216 1.00 0.85 C ATOM 821 O GLU A 75 -6.275 -4.129 10.437 1.00 0.90 O ATOM 822 CB GLU A 75 -7.356 -6.052 7.939 1.00 1.07 C ATOM 823 CG GLU A 75 -8.567 -6.860 7.517 1.00 1.66 C ATOM 824 CD GLU A 75 -8.243 -8.327 7.326 1.00 2.20 C ATOM 825 OE1 GLU A 75 -7.684 -8.695 6.268 1.00 2.73 O ATOM 826 OE2 GLU A 75 -8.543 -9.120 8.245 1.00 2.59 O ATOM 0 H GLU A 75 -8.566 -4.224 6.751 1.00 0.88 H new ATOM 0 HA GLU A 75 -8.427 -4.879 9.393 1.00 0.95 H new ATOM 0 HB2 GLU A 75 -6.734 -5.864 7.064 1.00 1.07 H new ATOM 0 HB3 GLU A 75 -6.760 -6.645 8.632 1.00 1.07 H new ATOM 0 HG2 GLU A 75 -9.349 -6.758 8.270 1.00 1.66 H new ATOM 0 HG3 GLU A 75 -8.965 -6.454 6.587 1.00 1.66 H new ATOM 833 N TYR A 76 -5.509 -3.625 8.386 1.00 0.80 N ATOM 834 CA TYR A 76 -4.231 -3.116 8.909 1.00 0.80 C ATOM 835 C TYR A 76 -4.277 -1.610 9.178 1.00 0.84 C ATOM 836 O TYR A 76 -3.293 -1.016 9.624 1.00 1.09 O ATOM 837 CB TYR A 76 -3.055 -3.479 7.986 1.00 0.81 C ATOM 838 CG TYR A 76 -3.016 -2.796 6.635 1.00 0.80 C ATOM 839 CD1 TYR A 76 -2.568 -1.487 6.500 1.00 1.28 C ATOM 840 CD2 TYR A 76 -3.386 -3.482 5.487 1.00 1.22 C ATOM 841 CE1 TYR A 76 -2.504 -0.880 5.261 1.00 1.65 C ATOM 842 CE2 TYR A 76 -3.317 -2.884 4.246 1.00 1.44 C ATOM 843 CZ TYR A 76 -2.877 -1.584 4.138 1.00 1.51 C ATOM 844 OH TYR A 76 -2.808 -0.988 2.900 1.00 1.98 O ATOM 0 H TYR A 76 -5.617 -3.560 7.374 1.00 0.80 H new ATOM 0 HA TYR A 76 -4.066 -3.610 9.867 1.00 0.80 H new ATOM 0 HB2 TYR A 76 -2.127 -3.250 8.510 1.00 0.81 H new ATOM 0 HB3 TYR A 76 -3.071 -4.557 7.822 1.00 0.81 H new ATOM 0 HD1 TYR A 76 -2.265 -0.936 7.378 1.00 1.28 H new ATOM 0 HD2 TYR A 76 -3.734 -4.501 5.567 1.00 1.22 H new ATOM 0 HE1 TYR A 76 -2.163 0.141 5.174 1.00 1.65 H new ATOM 0 HE2 TYR A 76 -3.607 -3.433 3.363 1.00 1.44 H new ATOM 0 HH TYR A 76 -3.106 -1.622 2.215 1.00 1.98 H new ATOM 854 N ASP A 77 -5.420 -1.013 8.879 1.00 0.72 N ATOM 855 CA ASP A 77 -5.638 0.429 8.998 1.00 0.83 C ATOM 856 C ASP A 77 -5.240 0.986 10.365 1.00 1.13 C ATOM 857 O ASP A 77 -5.314 0.309 11.392 1.00 1.71 O ATOM 858 CB ASP A 77 -7.106 0.743 8.677 1.00 0.91 C ATOM 859 CG ASP A 77 -7.591 2.069 9.224 1.00 1.10 C ATOM 860 OD1 ASP A 77 -7.017 3.116 8.866 1.00 1.44 O ATOM 861 OD2 ASP A 77 -8.560 2.061 10.015 1.00 1.63 O ATOM 0 H ASP A 77 -6.238 -1.520 8.541 1.00 0.72 H new ATOM 0 HA ASP A 77 -4.986 0.925 8.279 1.00 0.83 H new ATOM 0 HB2 ASP A 77 -7.239 0.739 7.595 1.00 0.91 H new ATOM 0 HB3 ASP A 77 -7.732 -0.054 9.078 1.00 0.91 H new ATOM 866 N ARG A 78 -4.816 2.239 10.339 1.00 1.55 N ATOM 867 CA ARG A 78 -4.337 2.953 11.507 1.00 2.00 C ATOM 868 C ARG A 78 -5.498 3.526 12.308 1.00 1.95 C ATOM 869 O ARG A 78 -6.646 3.124 12.147 1.00 2.43 O ATOM 870 CB ARG A 78 -3.447 4.103 11.034 1.00 2.82 C ATOM 871 CG ARG A 78 -4.046 4.847 9.849 1.00 3.44 C ATOM 872 CD ARG A 78 -3.611 6.300 9.794 1.00 3.60 C ATOM 873 NE ARG A 78 -4.160 7.076 10.905 1.00 3.94 N ATOM 874 CZ ARG A 78 -3.616 8.206 11.367 1.00 4.74 C ATOM 875 NH1 ARG A 78 -2.543 8.722 10.779 1.00 5.29 N ATOM 876 NH2 ARG A 78 -4.166 8.837 12.397 1.00 5.31 N ATOM 0 H ARG A 78 -4.796 2.798 9.486 1.00 1.55 H new ATOM 0 HA ARG A 78 -3.783 2.264 12.145 1.00 2.00 H new ATOM 0 HB2 ARG A 78 -3.291 4.801 11.857 1.00 2.82 H new ATOM 0 HB3 ARG A 78 -2.468 3.712 10.757 1.00 2.82 H new ATOM 0 HG2 ARG A 78 -3.753 4.348 8.925 1.00 3.44 H new ATOM 0 HG3 ARG A 78 -5.133 4.799 9.906 1.00 3.44 H new ATOM 0 HD2 ARG A 78 -2.523 6.354 9.816 1.00 3.60 H new ATOM 0 HD3 ARG A 78 -3.933 6.740 8.850 1.00 3.60 H new ATOM 0 HE ARG A 78 -5.009 6.734 11.355 1.00 3.94 H new ATOM 0 HH11 ARG A 78 -2.130 8.256 9.971 1.00 5.29 H new ATOM 0 HH12 ARG A 78 -2.131 9.585 11.135 1.00 5.29 H new ATOM 0 HH21 ARG A 78 -5.005 8.460 12.837 1.00 5.31 H new ATOM 0 HH22 ARG A 78 -3.750 9.699 12.748 1.00 5.31 H new ATOM 890 N GLU A 79 -5.189 4.483 13.163 1.00 2.29 N ATOM 891 CA GLU A 79 -6.208 5.244 13.866 1.00 2.94 C ATOM 892 C GLU A 79 -6.672 6.403 12.989 1.00 3.08 C ATOM 893 O GLU A 79 -6.491 7.571 13.328 1.00 3.90 O ATOM 894 CB GLU A 79 -5.673 5.775 15.204 1.00 3.83 C ATOM 895 CG GLU A 79 -4.304 6.434 15.104 1.00 4.30 C ATOM 896 CD GLU A 79 -3.170 5.432 15.105 1.00 5.26 C ATOM 897 OE1 GLU A 79 -2.760 4.994 16.199 1.00 5.65 O ATOM 898 OE2 GLU A 79 -2.699 5.063 14.010 1.00 5.89 O ATOM 0 H GLU A 79 -4.232 4.754 13.390 1.00 2.29 H new ATOM 0 HA GLU A 79 -7.051 4.586 14.078 1.00 2.94 H new ATOM 0 HB2 GLU A 79 -6.384 6.496 15.608 1.00 3.83 H new ATOM 0 HB3 GLU A 79 -5.617 4.950 15.915 1.00 3.83 H new ATOM 0 HG2 GLU A 79 -4.257 7.028 14.191 1.00 4.30 H new ATOM 0 HG3 GLU A 79 -4.175 7.123 15.939 1.00 4.30 H new ATOM 905 N GLY A 80 -7.226 6.076 11.833 1.00 2.54 N ATOM 906 CA GLY A 80 -7.673 7.107 10.919 1.00 3.03 C ATOM 907 C GLY A 80 -8.761 6.618 9.998 1.00 2.53 C ATOM 908 O GLY A 80 -9.725 7.337 9.730 1.00 3.03 O ATOM 0 H GLY A 80 -7.374 5.120 11.511 1.00 2.54 H new ATOM 0 HA2 GLY A 80 -8.038 7.962 11.488 1.00 3.03 H new ATOM 0 HA3 GLY A 80 -6.827 7.457 10.326 1.00 3.03 H new ATOM 912 N ASN A 81 -8.589 5.390 9.522 1.00 1.95 N ATOM 913 CA ASN A 81 -9.535 4.734 8.630 1.00 2.28 C ATOM 914 C ASN A 81 -9.529 5.367 7.246 1.00 1.77 C ATOM 915 O ASN A 81 -9.836 6.547 7.076 1.00 2.29 O ATOM 916 CB ASN A 81 -10.949 4.717 9.223 1.00 3.16 C ATOM 917 CG ASN A 81 -11.970 4.094 8.289 1.00 4.17 C ATOM 918 OD1 ASN A 81 -12.133 2.874 8.258 1.00 4.83 O ATOM 919 ND2 ASN A 81 -12.683 4.928 7.546 1.00 4.72 N ATOM 0 H ASN A 81 -7.777 4.815 9.748 1.00 1.95 H new ATOM 0 HA ASN A 81 -9.210 3.699 8.521 1.00 2.28 H new ATOM 0 HB2 ASN A 81 -10.938 4.164 10.162 1.00 3.16 H new ATOM 0 HB3 ASN A 81 -11.252 5.737 9.457 1.00 3.16 H new ATOM 0 HD21 ASN A 81 -13.400 4.565 6.917 1.00 4.72 H new ATOM 0 HD22 ASN A 81 -12.515 5.932 7.603 1.00 4.72 H new ATOM 926 N GLY A 82 -9.159 4.576 6.258 1.00 1.33 N ATOM 927 CA GLY A 82 -9.120 5.063 4.901 1.00 1.30 C ATOM 928 C GLY A 82 -7.710 5.367 4.462 1.00 1.00 C ATOM 929 O GLY A 82 -7.261 4.886 3.425 1.00 1.04 O ATOM 0 H GLY A 82 -8.884 3.601 6.372 1.00 1.33 H new ATOM 0 HA2 GLY A 82 -9.557 4.320 4.234 1.00 1.30 H new ATOM 0 HA3 GLY A 82 -9.730 5.963 4.819 1.00 1.30 H new ATOM 933 N TYR A 83 -7.002 6.143 5.270 1.00 0.83 N ATOM 934 CA TYR A 83 -5.632 6.514 4.957 1.00 0.60 C ATOM 935 C TYR A 83 -4.640 5.744 5.805 1.00 0.51 C ATOM 936 O TYR A 83 -4.995 5.131 6.811 1.00 0.62 O ATOM 937 CB TYR A 83 -5.382 7.994 5.176 1.00 0.66 C ATOM 938 CG TYR A 83 -6.108 8.909 4.224 1.00 0.95 C ATOM 939 CD1 TYR A 83 -7.389 9.366 4.497 1.00 1.22 C ATOM 940 CD2 TYR A 83 -5.494 9.329 3.054 1.00 1.52 C ATOM 941 CE1 TYR A 83 -8.038 10.216 3.624 1.00 1.81 C ATOM 942 CE2 TYR A 83 -6.135 10.175 2.177 1.00 2.23 C ATOM 943 CZ TYR A 83 -7.410 10.617 2.465 1.00 2.34 C ATOM 944 OH TYR A 83 -8.054 11.471 1.596 1.00 3.05 O ATOM 0 H TYR A 83 -7.355 6.527 6.147 1.00 0.83 H new ATOM 0 HA TYR A 83 -5.491 6.271 3.904 1.00 0.60 H new ATOM 0 HB2 TYR A 83 -5.673 8.250 6.195 1.00 0.66 H new ATOM 0 HB3 TYR A 83 -4.312 8.183 5.093 1.00 0.66 H new ATOM 0 HD1 TYR A 83 -7.885 9.053 5.404 1.00 1.22 H new ATOM 0 HD2 TYR A 83 -4.495 8.987 2.827 1.00 1.52 H new ATOM 0 HE1 TYR A 83 -9.035 10.566 3.849 1.00 1.81 H new ATOM 0 HE2 TYR A 83 -5.643 10.491 1.269 1.00 2.23 H new ATOM 0 HH TYR A 83 -7.573 11.493 0.743 1.00 3.05 H new ATOM 954 N ILE A 84 -3.390 5.810 5.384 1.00 0.42 N ATOM 955 CA ILE A 84 -2.290 5.132 6.045 1.00 0.41 C ATOM 956 C ILE A 84 -0.990 5.868 5.770 1.00 0.38 C ATOM 957 O ILE A 84 -0.926 6.712 4.873 1.00 0.42 O ATOM 958 CB ILE A 84 -2.157 3.681 5.552 1.00 0.51 C ATOM 959 CG1 ILE A 84 -2.630 3.596 4.110 1.00 0.62 C ATOM 960 CG2 ILE A 84 -2.931 2.724 6.445 1.00 0.64 C ATOM 961 CD1 ILE A 84 -2.899 2.198 3.632 1.00 0.72 C ATOM 0 H ILE A 84 -3.107 6.343 4.562 1.00 0.42 H new ATOM 0 HA ILE A 84 -2.496 5.123 7.115 1.00 0.41 H new ATOM 0 HB ILE A 84 -1.110 3.383 5.599 1.00 0.51 H new ATOM 0 HG12 ILE A 84 -3.540 4.186 4.002 1.00 0.62 H new ATOM 0 HG13 ILE A 84 -1.878 4.050 3.465 1.00 0.62 H new ATOM 0 HG21 ILE A 84 -2.818 1.706 6.072 1.00 0.64 H new ATOM 0 HG22 ILE A 84 -2.544 2.782 7.462 1.00 0.64 H new ATOM 0 HG23 ILE A 84 -3.986 2.997 6.442 1.00 0.64 H new ATOM 0 HD11 ILE A 84 -3.232 2.226 2.595 1.00 0.72 H new ATOM 0 HD12 ILE A 84 -1.986 1.607 3.704 1.00 0.72 H new ATOM 0 HD13 ILE A 84 -3.674 1.745 4.250 1.00 0.72 H new ATOM 973 N GLY A 85 0.042 5.534 6.522 1.00 0.40 N ATOM 974 CA GLY A 85 1.322 6.174 6.336 1.00 0.42 C ATOM 975 C GLY A 85 2.264 5.286 5.566 1.00 0.37 C ATOM 976 O GLY A 85 1.993 4.097 5.388 1.00 0.37 O ATOM 0 H GLY A 85 0.016 4.830 7.259 1.00 0.40 H new ATOM 0 HA2 GLY A 85 1.188 7.116 5.804 1.00 0.42 H new ATOM 0 HA3 GLY A 85 1.756 6.416 7.306 1.00 0.42 H new ATOM 980 N PHE A 86 3.354 5.865 5.086 1.00 0.38 N ATOM 981 CA PHE A 86 4.314 5.151 4.268 1.00 0.35 C ATOM 982 C PHE A 86 4.821 3.896 4.973 1.00 0.40 C ATOM 983 O PHE A 86 4.999 2.853 4.345 1.00 0.43 O ATOM 984 CB PHE A 86 5.482 6.074 3.918 1.00 0.39 C ATOM 985 CG PHE A 86 6.496 5.434 3.023 1.00 0.43 C ATOM 986 CD1 PHE A 86 6.125 4.949 1.786 1.00 0.48 C ATOM 987 CD2 PHE A 86 7.815 5.320 3.420 1.00 0.61 C ATOM 988 CE1 PHE A 86 7.048 4.359 0.956 1.00 0.58 C ATOM 989 CE2 PHE A 86 8.748 4.731 2.595 1.00 0.71 C ATOM 990 CZ PHE A 86 8.365 4.247 1.358 1.00 0.65 C ATOM 0 H PHE A 86 3.595 6.842 5.254 1.00 0.38 H new ATOM 0 HA PHE A 86 3.816 4.836 3.351 1.00 0.35 H new ATOM 0 HB2 PHE A 86 5.095 6.970 3.434 1.00 0.39 H new ATOM 0 HB3 PHE A 86 5.971 6.395 4.838 1.00 0.39 H new ATOM 0 HD1 PHE A 86 5.097 5.034 1.466 1.00 0.48 H new ATOM 0 HD2 PHE A 86 8.117 5.696 4.386 1.00 0.61 H new ATOM 0 HE1 PHE A 86 6.744 3.983 -0.010 1.00 0.58 H new ATOM 0 HE2 PHE A 86 9.776 4.648 2.914 1.00 0.71 H new ATOM 0 HZ PHE A 86 9.093 3.783 0.708 1.00 0.65 H new ATOM 1000 N ASP A 87 5.027 3.997 6.279 1.00 0.47 N ATOM 1001 CA ASP A 87 5.496 2.864 7.070 1.00 0.57 C ATOM 1002 C ASP A 87 4.486 1.717 7.032 1.00 0.56 C ATOM 1003 O ASP A 87 4.864 0.545 6.971 1.00 0.68 O ATOM 1004 CB ASP A 87 5.750 3.295 8.516 1.00 0.71 C ATOM 1005 CG ASP A 87 6.343 2.180 9.355 1.00 1.38 C ATOM 1006 OD1 ASP A 87 5.576 1.405 9.953 1.00 2.13 O ATOM 1007 OD2 ASP A 87 7.587 2.079 9.428 1.00 1.82 O ATOM 0 H ASP A 87 4.877 4.852 6.815 1.00 0.47 H new ATOM 0 HA ASP A 87 6.432 2.511 6.636 1.00 0.57 H new ATOM 0 HB2 ASP A 87 6.425 4.151 8.524 1.00 0.71 H new ATOM 0 HB3 ASP A 87 4.813 3.624 8.964 1.00 0.71 H new ATOM 1012 N ASP A 88 3.201 2.066 7.025 1.00 0.52 N ATOM 1013 CA ASP A 88 2.133 1.070 7.030 1.00 0.58 C ATOM 1014 C ASP A 88 2.027 0.402 5.667 1.00 0.59 C ATOM 1015 O ASP A 88 1.619 -0.750 5.555 1.00 0.80 O ATOM 1016 CB ASP A 88 0.788 1.715 7.390 1.00 0.64 C ATOM 1017 CG ASP A 88 0.792 2.369 8.757 1.00 1.27 C ATOM 1018 OD1 ASP A 88 0.560 1.662 9.762 1.00 1.21 O ATOM 1019 OD2 ASP A 88 1.021 3.596 8.833 1.00 2.13 O ATOM 0 H ASP A 88 2.875 3.032 7.016 1.00 0.52 H new ATOM 0 HA ASP A 88 2.376 0.319 7.782 1.00 0.58 H new ATOM 0 HB2 ASP A 88 0.536 2.462 6.637 1.00 0.64 H new ATOM 0 HB3 ASP A 88 0.007 0.955 7.359 1.00 0.64 H new ATOM 1024 N PHE A 89 2.409 1.139 4.633 1.00 0.45 N ATOM 1025 CA PHE A 89 2.375 0.641 3.270 1.00 0.45 C ATOM 1026 C PHE A 89 3.616 -0.202 2.991 1.00 0.45 C ATOM 1027 O PHE A 89 3.603 -1.133 2.183 1.00 0.46 O ATOM 1028 CB PHE A 89 2.309 1.835 2.314 1.00 0.44 C ATOM 1029 CG PHE A 89 2.503 1.480 0.874 1.00 0.46 C ATOM 1030 CD1 PHE A 89 1.489 0.881 0.148 1.00 0.55 C ATOM 1031 CD2 PHE A 89 3.707 1.744 0.252 1.00 0.46 C ATOM 1032 CE1 PHE A 89 1.674 0.554 -1.178 1.00 0.60 C ATOM 1033 CE2 PHE A 89 3.902 1.422 -1.070 1.00 0.50 C ATOM 1034 CZ PHE A 89 2.884 0.826 -1.791 1.00 0.56 C ATOM 0 H PHE A 89 2.750 2.097 4.718 1.00 0.45 H new ATOM 0 HA PHE A 89 1.498 0.010 3.124 1.00 0.45 H new ATOM 0 HB2 PHE A 89 1.342 2.325 2.429 1.00 0.44 H new ATOM 0 HB3 PHE A 89 3.070 2.560 2.603 1.00 0.44 H new ATOM 0 HD1 PHE A 89 0.544 0.668 0.625 1.00 0.55 H new ATOM 0 HD2 PHE A 89 4.505 2.209 0.811 1.00 0.46 H new ATOM 0 HE1 PHE A 89 0.877 0.087 -1.737 1.00 0.60 H new ATOM 0 HE2 PHE A 89 4.849 1.634 -1.545 1.00 0.50 H new ATOM 0 HZ PHE A 89 3.033 0.573 -2.830 1.00 0.56 H new ATOM 1044 N LEU A 90 4.681 0.130 3.692 1.00 0.45 N ATOM 1045 CA LEU A 90 5.969 -0.504 3.501 1.00 0.44 C ATOM 1046 C LEU A 90 5.927 -1.964 3.912 1.00 0.43 C ATOM 1047 O LEU A 90 6.461 -2.820 3.216 1.00 0.46 O ATOM 1048 CB LEU A 90 7.005 0.234 4.327 1.00 0.46 C ATOM 1049 CG LEU A 90 8.373 0.411 3.670 1.00 0.60 C ATOM 1050 CD1 LEU A 90 9.135 1.548 4.329 1.00 1.41 C ATOM 1051 CD2 LEU A 90 9.177 -0.873 3.749 1.00 1.14 C ATOM 0 H LEU A 90 4.677 0.851 4.414 1.00 0.45 H new ATOM 0 HA LEU A 90 6.230 -0.462 2.444 1.00 0.44 H new ATOM 0 HB2 LEU A 90 6.611 1.220 4.574 1.00 0.46 H new ATOM 0 HB3 LEU A 90 7.141 -0.300 5.268 1.00 0.46 H new ATOM 0 HG LEU A 90 8.217 0.656 2.619 1.00 0.60 H new ATOM 0 HD11 LEU A 90 10.107 1.661 3.849 1.00 1.41 H new ATOM 0 HD12 LEU A 90 8.569 2.474 4.225 1.00 1.41 H new ATOM 0 HD13 LEU A 90 9.276 1.326 5.387 1.00 1.41 H new ATOM 0 HD21 LEU A 90 10.147 -0.724 3.275 1.00 1.14 H new ATOM 0 HD22 LEU A 90 9.322 -1.148 4.794 1.00 1.14 H new ATOM 0 HD23 LEU A 90 8.641 -1.670 3.235 1.00 1.14 H new ATOM 1063 N ASP A 91 5.264 -2.245 5.028 1.00 0.45 N ATOM 1064 CA ASP A 91 5.181 -3.607 5.567 1.00 0.50 C ATOM 1065 C ASP A 91 4.346 -4.500 4.672 1.00 0.52 C ATOM 1066 O ASP A 91 4.225 -5.692 4.896 1.00 0.59 O ATOM 1067 CB ASP A 91 4.587 -3.576 6.964 1.00 0.56 C ATOM 1068 CG ASP A 91 4.578 -4.940 7.636 1.00 1.14 C ATOM 1069 OD1 ASP A 91 5.654 -5.564 7.744 1.00 1.85 O ATOM 1070 OD2 ASP A 91 3.491 -5.399 8.049 1.00 1.84 O ATOM 0 H ASP A 91 4.771 -1.546 5.584 1.00 0.45 H new ATOM 0 HA ASP A 91 6.190 -4.016 5.610 1.00 0.50 H new ATOM 0 HB2 ASP A 91 5.155 -2.878 7.579 1.00 0.56 H new ATOM 0 HB3 ASP A 91 3.567 -3.197 6.911 1.00 0.56 H new ATOM 1075 N ILE A 92 3.778 -3.889 3.664 1.00 0.51 N ATOM 1076 CA ILE A 92 2.941 -4.550 2.685 1.00 0.55 C ATOM 1077 C ILE A 92 3.746 -4.905 1.463 1.00 0.53 C ATOM 1078 O ILE A 92 3.702 -6.033 0.968 1.00 0.60 O ATOM 1079 CB ILE A 92 1.839 -3.583 2.314 1.00 0.58 C ATOM 1080 CG1 ILE A 92 1.055 -3.253 3.570 1.00 0.65 C ATOM 1081 CG2 ILE A 92 0.953 -4.145 1.212 1.00 0.62 C ATOM 1082 CD1 ILE A 92 0.111 -4.348 4.001 1.00 1.30 C ATOM 0 H ILE A 92 3.886 -2.889 3.493 1.00 0.51 H new ATOM 0 HA ILE A 92 2.529 -5.473 3.093 1.00 0.55 H new ATOM 0 HB ILE A 92 2.268 -2.666 1.910 1.00 0.58 H new ATOM 0 HG12 ILE A 92 1.754 -3.048 4.381 1.00 0.65 H new ATOM 0 HG13 ILE A 92 0.485 -2.339 3.402 1.00 0.65 H new ATOM 0 HG21 ILE A 92 0.172 -3.424 0.970 1.00 0.62 H new ATOM 0 HG22 ILE A 92 1.555 -4.339 0.324 1.00 0.62 H new ATOM 0 HG23 ILE A 92 0.496 -5.075 1.551 1.00 0.62 H new ATOM 0 HD11 ILE A 92 -0.414 -4.041 4.905 1.00 1.30 H new ATOM 0 HD12 ILE A 92 -0.612 -4.538 3.208 1.00 1.30 H new ATOM 0 HD13 ILE A 92 0.677 -5.258 4.202 1.00 1.30 H new ATOM 1094 N MET A 93 4.495 -3.939 0.983 1.00 0.47 N ATOM 1095 CA MET A 93 5.438 -4.202 -0.070 1.00 0.48 C ATOM 1096 C MET A 93 6.549 -5.082 0.473 1.00 0.49 C ATOM 1097 O MET A 93 7.254 -5.744 -0.276 1.00 0.55 O ATOM 1098 CB MET A 93 5.987 -2.907 -0.650 1.00 0.50 C ATOM 1099 CG MET A 93 4.958 -2.120 -1.448 1.00 0.61 C ATOM 1100 SD MET A 93 5.704 -1.004 -2.650 1.00 0.57 S ATOM 1101 CE MET A 93 6.503 -2.181 -3.734 1.00 0.63 C ATOM 0 H MET A 93 4.468 -2.971 1.305 1.00 0.47 H new ATOM 0 HA MET A 93 4.936 -4.724 -0.885 1.00 0.48 H new ATOM 0 HB2 MET A 93 6.361 -2.283 0.162 1.00 0.50 H new ATOM 0 HB3 MET A 93 6.837 -3.137 -1.293 1.00 0.50 H new ATOM 0 HG2 MET A 93 4.299 -2.816 -1.967 1.00 0.61 H new ATOM 0 HG3 MET A 93 4.337 -1.544 -0.762 1.00 0.61 H new ATOM 0 HE1 MET A 93 6.252 -1.951 -4.769 1.00 0.63 H new ATOM 0 HE2 MET A 93 7.583 -2.123 -3.601 1.00 0.63 H new ATOM 0 HE3 MET A 93 6.162 -3.188 -3.493 1.00 0.63 H new ATOM 1111 N THR A 94 6.709 -5.082 1.790 1.00 0.48 N ATOM 1112 CA THR A 94 7.585 -6.053 2.428 1.00 0.54 C ATOM 1113 C THR A 94 6.797 -7.253 2.956 1.00 0.61 C ATOM 1114 O THR A 94 7.380 -8.242 3.394 1.00 0.74 O ATOM 1115 CB THR A 94 8.405 -5.427 3.570 1.00 0.59 C ATOM 1116 OG1 THR A 94 7.540 -4.846 4.539 1.00 0.64 O ATOM 1117 CG2 THR A 94 9.345 -4.367 3.027 1.00 0.60 C ATOM 0 H THR A 94 6.251 -4.431 2.428 1.00 0.48 H new ATOM 0 HA THR A 94 8.277 -6.396 1.659 1.00 0.54 H new ATOM 0 HB THR A 94 8.992 -6.215 4.042 1.00 0.59 H new ATOM 0 HG1 THR A 94 7.372 -3.909 4.307 1.00 0.64 H new ATOM 0 HG21 THR A 94 9.918 -3.934 3.847 1.00 0.60 H new ATOM 0 HG22 THR A 94 10.027 -4.820 2.307 1.00 0.60 H new ATOM 0 HG23 THR A 94 8.766 -3.585 2.536 1.00 0.60 H new ATOM 1125 N GLU A 95 5.470 -7.176 2.893 1.00 0.58 N ATOM 1126 CA GLU A 95 4.621 -8.234 3.433 1.00 0.68 C ATOM 1127 C GLU A 95 4.805 -9.513 2.660 1.00 0.71 C ATOM 1128 O GLU A 95 5.246 -10.531 3.195 1.00 0.79 O ATOM 1129 CB GLU A 95 3.142 -7.857 3.393 1.00 0.72 C ATOM 1130 CG GLU A 95 2.240 -8.922 4.000 1.00 0.92 C ATOM 1131 CD GLU A 95 0.913 -8.369 4.481 1.00 1.32 C ATOM 1132 OE1 GLU A 95 0.897 -7.706 5.539 1.00 1.67 O ATOM 1133 OE2 GLU A 95 -0.118 -8.611 3.818 1.00 2.09 O ATOM 0 H GLU A 95 4.962 -6.396 2.476 1.00 0.58 H new ATOM 0 HA GLU A 95 4.923 -8.373 4.471 1.00 0.68 H new ATOM 0 HB2 GLU A 95 2.997 -6.918 3.928 1.00 0.72 H new ATOM 0 HB3 GLU A 95 2.845 -7.683 2.359 1.00 0.72 H new ATOM 0 HG2 GLU A 95 2.056 -9.700 3.259 1.00 0.92 H new ATOM 0 HG3 GLU A 95 2.756 -9.394 4.836 1.00 0.92 H new ATOM 1140 N LYS A 96 4.494 -9.430 1.381 1.00 0.68 N ATOM 1141 CA LYS A 96 4.386 -10.605 0.552 1.00 0.75 C ATOM 1142 C LYS A 96 5.737 -11.300 0.330 1.00 0.77 C ATOM 1143 O LYS A 96 5.777 -12.417 -0.171 1.00 0.90 O ATOM 1144 CB LYS A 96 3.710 -10.250 -0.784 1.00 0.78 C ATOM 1145 CG LYS A 96 4.263 -8.999 -1.449 1.00 0.75 C ATOM 1146 CD LYS A 96 5.670 -9.215 -1.970 1.00 0.89 C ATOM 1147 CE LYS A 96 6.458 -7.924 -1.987 1.00 0.80 C ATOM 1148 NZ LYS A 96 6.085 -7.038 -3.122 1.00 1.16 N ATOM 0 H LYS A 96 4.311 -8.552 0.895 1.00 0.68 H new ATOM 0 HA LYS A 96 3.761 -11.323 1.083 1.00 0.75 H new ATOM 0 HB2 LYS A 96 3.820 -11.091 -1.469 1.00 0.78 H new ATOM 0 HB3 LYS A 96 2.642 -10.115 -0.613 1.00 0.78 H new ATOM 0 HG2 LYS A 96 3.611 -8.706 -2.272 1.00 0.75 H new ATOM 0 HG3 LYS A 96 4.262 -8.176 -0.734 1.00 0.75 H new ATOM 0 HD2 LYS A 96 6.182 -9.947 -1.346 1.00 0.89 H new ATOM 0 HD3 LYS A 96 5.627 -9.630 -2.977 1.00 0.89 H new ATOM 0 HE2 LYS A 96 6.297 -7.393 -1.049 1.00 0.80 H new ATOM 0 HE3 LYS A 96 7.522 -8.153 -2.045 1.00 0.80 H new ATOM 0 HZ1 LYS A 96 6.655 -6.169 -3.086 1.00 1.16 H new ATOM 0 HZ2 LYS A 96 6.263 -7.531 -4.020 1.00 1.16 H new ATOM 0 HZ3 LYS A 96 5.076 -6.794 -3.055 1.00 1.16 H new ATOM 1162 N ILE A 97 6.842 -10.624 0.661 1.00 0.72 N ATOM 1163 CA ILE A 97 8.166 -11.233 0.545 1.00 0.78 C ATOM 1164 C ILE A 97 8.666 -11.781 1.883 1.00 0.86 C ATOM 1165 O ILE A 97 9.215 -12.881 1.945 1.00 0.97 O ATOM 1166 CB ILE A 97 9.220 -10.282 -0.077 1.00 0.78 C ATOM 1167 CG1 ILE A 97 9.124 -8.860 0.478 1.00 0.73 C ATOM 1168 CG2 ILE A 97 9.095 -10.269 -1.588 1.00 0.90 C ATOM 1169 CD1 ILE A 97 9.953 -8.650 1.723 1.00 0.79 C ATOM 0 H ILE A 97 6.844 -9.665 1.008 1.00 0.72 H new ATOM 0 HA ILE A 97 8.040 -12.069 -0.143 1.00 0.78 H new ATOM 0 HB ILE A 97 10.201 -10.668 0.199 1.00 0.78 H new ATOM 0 HG12 ILE A 97 9.446 -8.155 -0.288 1.00 0.73 H new ATOM 0 HG13 ILE A 97 8.081 -8.634 0.701 1.00 0.73 H new ATOM 0 HG21 ILE A 97 9.842 -9.596 -2.009 1.00 0.90 H new ATOM 0 HG22 ILE A 97 9.254 -11.276 -1.975 1.00 0.90 H new ATOM 0 HG23 ILE A 97 8.099 -9.926 -1.868 1.00 0.90 H new ATOM 0 HD11 ILE A 97 9.841 -7.621 2.066 1.00 0.79 H new ATOM 0 HD12 ILE A 97 9.616 -9.331 2.504 1.00 0.79 H new ATOM 0 HD13 ILE A 97 11.002 -8.846 1.499 1.00 0.79 H new ATOM 1181 N LYS A 98 8.470 -11.019 2.954 1.00 0.93 N ATOM 1182 CA LYS A 98 8.894 -11.443 4.276 1.00 1.13 C ATOM 1183 C LYS A 98 8.046 -12.625 4.728 1.00 1.19 C ATOM 1184 O LYS A 98 8.517 -13.521 5.427 1.00 1.39 O ATOM 1185 CB LYS A 98 8.829 -10.244 5.236 1.00 1.33 C ATOM 1186 CG LYS A 98 8.402 -10.551 6.664 1.00 1.54 C ATOM 1187 CD LYS A 98 6.886 -10.569 6.807 1.00 1.29 C ATOM 1188 CE LYS A 98 6.249 -9.336 6.183 1.00 1.14 C ATOM 1189 NZ LYS A 98 6.610 -8.084 6.909 1.00 1.56 N ATOM 0 H LYS A 98 8.019 -10.104 2.928 1.00 0.93 H new ATOM 0 HA LYS A 98 9.928 -11.787 4.264 1.00 1.13 H new ATOM 0 HB2 LYS A 98 9.812 -9.775 5.266 1.00 1.33 H new ATOM 0 HB3 LYS A 98 8.138 -9.510 4.822 1.00 1.33 H new ATOM 0 HG2 LYS A 98 8.807 -11.517 6.965 1.00 1.54 H new ATOM 0 HG3 LYS A 98 8.822 -9.805 7.338 1.00 1.54 H new ATOM 0 HD2 LYS A 98 6.486 -11.465 6.333 1.00 1.29 H new ATOM 0 HD3 LYS A 98 6.620 -10.621 7.863 1.00 1.29 H new ATOM 0 HE2 LYS A 98 6.564 -9.254 5.143 1.00 1.14 H new ATOM 0 HE3 LYS A 98 5.165 -9.452 6.180 1.00 1.14 H new ATOM 0 HZ1 LYS A 98 5.827 -7.403 6.837 1.00 1.56 H new ATOM 0 HZ2 LYS A 98 6.788 -8.302 7.910 1.00 1.56 H new ATOM 0 HZ3 LYS A 98 7.467 -7.673 6.487 1.00 1.56 H new ATOM 1203 N ASN A 99 6.794 -12.624 4.302 1.00 1.11 N ATOM 1204 CA ASN A 99 5.952 -13.795 4.422 1.00 1.24 C ATOM 1205 C ASN A 99 5.524 -14.201 3.024 1.00 1.27 C ATOM 1206 O ASN A 99 4.369 -14.039 2.631 1.00 1.57 O ATOM 1207 CB ASN A 99 4.733 -13.538 5.314 1.00 1.30 C ATOM 1208 CG ASN A 99 3.954 -14.812 5.605 1.00 1.53 C ATOM 1209 OD1 ASN A 99 4.257 -15.529 6.556 1.00 1.97 O ATOM 1210 ND2 ASN A 99 2.956 -15.107 4.783 1.00 1.86 N ATOM 0 H ASN A 99 6.340 -11.820 3.869 1.00 1.11 H new ATOM 0 HA ASN A 99 6.513 -14.598 4.900 1.00 1.24 H new ATOM 0 HB2 ASN A 99 5.060 -13.092 6.253 1.00 1.30 H new ATOM 0 HB3 ASN A 99 4.076 -12.815 4.829 1.00 1.30 H new ATOM 0 HD21 ASN A 99 2.409 -15.955 4.929 1.00 1.86 H new ATOM 0 HD22 ASN A 99 2.736 -14.486 4.005 1.00 1.86 H new ATOM 1217 N ARG A 100 6.494 -14.677 2.258 1.00 1.20 N ATOM 1218 CA ARG A 100 6.263 -15.049 0.866 1.00 1.28 C ATOM 1219 C ARG A 100 5.674 -16.452 0.743 1.00 1.61 C ATOM 1220 O ARG A 100 5.726 -17.072 -0.323 1.00 1.75 O ATOM 1221 CB ARG A 100 7.559 -14.947 0.059 1.00 1.26 C ATOM 1222 CG ARG A 100 8.706 -15.781 0.597 1.00 1.58 C ATOM 1223 CD ARG A 100 9.930 -15.631 -0.287 1.00 1.70 C ATOM 1224 NE ARG A 100 9.658 -16.072 -1.654 1.00 2.35 N ATOM 1225 CZ ARG A 100 9.971 -15.370 -2.743 1.00 2.88 C ATOM 1226 NH1 ARG A 100 10.586 -14.196 -2.634 1.00 2.86 N ATOM 1227 NH2 ARG A 100 9.665 -15.842 -3.944 1.00 3.81 N ATOM 0 H ARG A 100 7.453 -14.816 2.576 1.00 1.20 H new ATOM 0 HA ARG A 100 5.535 -14.347 0.459 1.00 1.28 H new ATOM 0 HB2 ARG A 100 7.357 -15.251 -0.968 1.00 1.26 H new ATOM 0 HB3 ARG A 100 7.870 -13.903 0.027 1.00 1.26 H new ATOM 0 HG2 ARG A 100 8.944 -15.470 1.614 1.00 1.58 H new ATOM 0 HG3 ARG A 100 8.411 -16.829 0.645 1.00 1.58 H new ATOM 0 HD2 ARG A 100 10.249 -14.589 -0.296 1.00 1.70 H new ATOM 0 HD3 ARG A 100 10.754 -16.213 0.127 1.00 1.70 H new ATOM 0 HE ARG A 100 9.200 -16.974 -1.783 1.00 2.35 H new ATOM 0 HH11 ARG A 100 10.821 -13.827 -1.713 1.00 2.86 H new ATOM 0 HH12 ARG A 100 10.822 -13.664 -3.472 1.00 2.86 H new ATOM 0 HH21 ARG A 100 9.191 -16.741 -4.033 1.00 3.81 H new ATOM 0 HH22 ARG A 100 9.904 -15.306 -4.779 1.00 3.81 H new ATOM 1241 N ASP A 101 5.111 -16.944 1.831 1.00 2.03 N ATOM 1242 CA ASP A 101 4.478 -18.250 1.846 1.00 2.53 C ATOM 1243 C ASP A 101 2.978 -18.097 2.050 1.00 2.92 C ATOM 1244 O ASP A 101 2.237 -18.129 1.045 1.00 3.13 O ATOM 1245 CB ASP A 101 5.082 -19.118 2.947 1.00 3.31 C ATOM 1246 CG ASP A 101 4.420 -20.479 3.045 1.00 3.89 C ATOM 1247 OD1 ASP A 101 4.568 -21.290 2.106 1.00 4.02 O ATOM 1248 OD2 ASP A 101 3.770 -20.759 4.072 1.00 4.34 O ATOM 1249 OXT ASP A 101 2.551 -17.911 3.210 1.00 3.41 O ATOM 0 H ASP A 101 5.079 -16.453 2.724 1.00 2.03 H new ATOM 0 HA ASP A 101 4.653 -18.740 0.888 1.00 2.53 H new ATOM 0 HB2 ASP A 101 6.147 -19.249 2.758 1.00 3.31 H new ATOM 0 HB3 ASP A 101 4.989 -18.603 3.903 1.00 3.31 H new TER 1254 ASP A 101