USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 498 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 26 THR OG1 : rot 160:sc= 0.528 USER MOD Set 1.2: A 27 THR OG1 : rot 180:sc= 0.84 USER MOD Set 1.3: A 30 SER OG : rot 80:sc= 0.962 USER MOD Single : A 3 SER OG : rot 38:sc= 1.25 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.0649 X(o=-0.065,f=-0.065) USER MOD Single : A 16 ASN : amide:sc= -0.771 K(o=-0.77,f=-8.2!) USER MOD Single : A 17 GLN : amide:sc= -0.0344 K(o=-0.034,f=-3.1) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 29 GLN : amide:sc= -0.0814 X(o=-0.081,f=-0.081) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= -2.06 K(o=-2.1,f=-11!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc=-5.72e-05 USER MOD Single : A 55 SER OG : rot 180:sc= 0.114 USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -3.409 9.752 1.322 1.00 1.69 N ATOM 13 CA ILE A 2 -3.122 8.439 0.736 1.00 1.68 C ATOM 14 C ILE A 2 -2.366 7.521 1.700 1.00 1.46 C ATOM 15 O ILE A 2 -2.913 6.489 2.093 1.00 1.54 O ATOM 16 CB ILE A 2 -2.446 8.569 -0.648 1.00 1.95 C ATOM 17 CG1 ILE A 2 -1.998 7.210 -1.227 1.00 1.66 C ATOM 18 CG2 ILE A 2 -1.243 9.533 -0.655 1.00 3.00 C ATOM 19 CD1 ILE A 2 -3.149 6.260 -1.575 1.00 2.91 C ATOM 0 HA ILE A 2 -4.078 7.945 0.562 1.00 1.68 H new ATOM 0 HB ILE A 2 -3.227 8.987 -1.284 1.00 1.95 H new ATOM 0 HG12 ILE A 2 -1.406 7.389 -2.125 1.00 1.66 H new ATOM 0 HG13 ILE A 2 -1.344 6.720 -0.506 1.00 1.66 H new ATOM 0 HG21 ILE A 2 -0.817 9.576 -1.657 1.00 3.00 H new ATOM 0 HG22 ILE A 2 -1.573 10.529 -0.358 1.00 3.00 H new ATOM 0 HG23 ILE A 2 -0.487 9.177 0.045 1.00 3.00 H new ATOM 0 HD11 ILE A 2 -2.745 5.330 -1.975 1.00 2.91 H new ATOM 0 HD12 ILE A 2 -3.729 6.047 -0.677 1.00 2.91 H new ATOM 0 HD13 ILE A 2 -3.793 6.726 -2.321 1.00 2.91 H new ATOM 31 N SER A 3 -1.146 7.871 2.108 1.00 1.20 N ATOM 32 CA SER A 3 -0.369 6.964 2.942 1.00 1.09 C ATOM 33 C SER A 3 -1.103 6.626 4.232 1.00 0.74 C ATOM 34 O SER A 3 -1.031 5.503 4.711 1.00 0.68 O ATOM 35 CB SER A 3 1.005 7.545 3.241 1.00 1.19 C ATOM 36 OG SER A 3 1.779 6.571 3.905 1.00 2.35 O ATOM 0 H SER A 3 -0.687 8.753 1.880 1.00 1.20 H new ATOM 0 HA SER A 3 -0.236 6.037 2.384 1.00 1.09 H new ATOM 0 HB2 SER A 3 1.495 7.849 2.316 1.00 1.19 H new ATOM 0 HB3 SER A 3 0.910 8.437 3.860 1.00 1.19 H new ATOM 0 HG SER A 3 1.587 5.687 3.527 1.00 2.35 H new ATOM 42 N SER A 4 -1.830 7.596 4.797 1.00 0.63 N ATOM 43 CA SER A 4 -2.613 7.341 5.995 1.00 0.59 C ATOM 44 C SER A 4 -3.549 6.158 5.758 1.00 0.64 C ATOM 45 O SER A 4 -3.636 5.280 6.606 1.00 0.61 O ATOM 46 CB SER A 4 -3.395 8.582 6.441 1.00 0.73 C ATOM 47 OG SER A 4 -3.825 8.405 7.775 1.00 2.05 O ATOM 0 H SER A 4 -1.888 8.551 4.444 1.00 0.63 H new ATOM 0 HA SER A 4 -1.926 7.094 6.804 1.00 0.59 H new ATOM 0 HB2 SER A 4 -2.767 9.470 6.363 1.00 0.73 H new ATOM 0 HB3 SER A 4 -4.253 8.740 5.788 1.00 0.73 H new ATOM 0 HG SER A 4 -4.324 9.197 8.066 1.00 2.05 H new ATOM 53 N ARG A 5 -4.221 6.102 4.602 1.00 0.84 N ATOM 54 CA ARG A 5 -5.134 5.002 4.316 1.00 1.02 C ATOM 55 C ARG A 5 -4.366 3.680 4.300 1.00 0.87 C ATOM 56 O ARG A 5 -4.704 2.760 5.043 1.00 0.81 O ATOM 57 CB ARG A 5 -5.926 5.213 3.014 1.00 1.41 C ATOM 58 CG ARG A 5 -6.234 6.678 2.697 1.00 1.33 C ATOM 59 CD ARG A 5 -7.274 6.819 1.580 1.00 1.73 C ATOM 60 NE ARG A 5 -6.747 7.564 0.419 1.00 1.60 N ATOM 61 CZ ARG A 5 -6.804 8.893 0.241 1.00 2.61 C ATOM 62 NH1 ARG A 5 -7.180 9.682 1.254 1.00 3.87 N ATOM 63 NH2 ARG A 5 -6.467 9.426 -0.938 1.00 2.76 N ATOM 0 H ARG A 5 -4.148 6.799 3.861 1.00 0.84 H new ATOM 0 HA ARG A 5 -5.876 4.969 5.114 1.00 1.02 H new ATOM 0 HB2 ARG A 5 -5.362 4.785 2.185 1.00 1.41 H new ATOM 0 HB3 ARG A 5 -6.864 4.662 3.079 1.00 1.41 H new ATOM 0 HG2 ARG A 5 -6.599 7.174 3.596 1.00 1.33 H new ATOM 0 HG3 ARG A 5 -5.315 7.186 2.403 1.00 1.33 H new ATOM 0 HD2 ARG A 5 -7.596 5.829 1.258 1.00 1.73 H new ATOM 0 HD3 ARG A 5 -8.155 7.330 1.968 1.00 1.73 H new ATOM 0 HE ARG A 5 -6.298 7.018 -0.316 1.00 1.60 H new ATOM 0 HH11 ARG A 5 -7.422 9.273 2.157 1.00 3.87 H new ATOM 0 HH12 ARG A 5 -7.225 10.693 1.124 1.00 3.87 H new ATOM 0 HH21 ARG A 5 -6.166 8.822 -1.703 1.00 2.76 H new ATOM 0 HH22 ARG A 5 -6.511 10.436 -1.072 1.00 2.76 H new ATOM 77 N VAL A 6 -3.321 3.595 3.469 1.00 0.90 N ATOM 78 CA VAL A 6 -2.518 2.384 3.335 1.00 0.90 C ATOM 79 C VAL A 6 -1.978 1.957 4.707 1.00 0.66 C ATOM 80 O VAL A 6 -2.229 0.843 5.165 1.00 0.66 O ATOM 81 CB VAL A 6 -1.396 2.601 2.300 1.00 1.09 C ATOM 82 CG1 VAL A 6 -0.434 1.407 2.257 1.00 1.19 C ATOM 83 CG2 VAL A 6 -1.978 2.800 0.896 1.00 1.39 C ATOM 0 H VAL A 6 -3.012 4.364 2.874 1.00 0.90 H new ATOM 0 HA VAL A 6 -3.141 1.569 2.965 1.00 0.90 H new ATOM 0 HB VAL A 6 -0.853 3.494 2.609 1.00 1.09 H new ATOM 0 HG11 VAL A 6 0.344 1.593 1.517 1.00 1.19 H new ATOM 0 HG12 VAL A 6 0.022 1.272 3.238 1.00 1.19 H new ATOM 0 HG13 VAL A 6 -0.984 0.506 1.986 1.00 1.19 H new ATOM 0 HG21 VAL A 6 -1.167 2.951 0.184 1.00 1.39 H new ATOM 0 HG22 VAL A 6 -2.551 1.918 0.611 1.00 1.39 H new ATOM 0 HG23 VAL A 6 -2.631 3.673 0.893 1.00 1.39 H new ATOM 93 N LYS A 7 -1.238 2.847 5.369 1.00 0.53 N ATOM 94 CA LYS A 7 -0.599 2.582 6.644 1.00 0.53 C ATOM 95 C LYS A 7 -1.636 2.213 7.703 1.00 0.47 C ATOM 96 O LYS A 7 -1.495 1.177 8.344 1.00 0.54 O ATOM 97 CB LYS A 7 0.299 3.764 7.048 1.00 0.72 C ATOM 98 CG LYS A 7 1.256 3.411 8.201 1.00 1.03 C ATOM 99 CD LYS A 7 0.722 3.850 9.575 1.00 1.38 C ATOM 100 CE LYS A 7 1.312 5.192 10.039 1.00 1.82 C ATOM 101 NZ LYS A 7 2.710 5.066 10.510 1.00 2.50 N ATOM 0 H LYS A 7 -1.067 3.790 5.020 1.00 0.53 H new ATOM 0 HA LYS A 7 0.055 1.715 6.550 1.00 0.53 H new ATOM 0 HB2 LYS A 7 0.880 4.087 6.184 1.00 0.72 H new ATOM 0 HB3 LYS A 7 -0.326 4.606 7.344 1.00 0.72 H new ATOM 0 HG2 LYS A 7 1.426 2.334 8.209 1.00 1.03 H new ATOM 0 HG3 LYS A 7 2.222 3.884 8.023 1.00 1.03 H new ATOM 0 HD2 LYS A 7 -0.364 3.932 9.529 1.00 1.38 H new ATOM 0 HD3 LYS A 7 0.953 3.082 10.313 1.00 1.38 H new ATOM 0 HE2 LYS A 7 1.272 5.906 9.216 1.00 1.82 H new ATOM 0 HE3 LYS A 7 0.697 5.597 10.842 1.00 1.82 H new ATOM 0 HZ1 LYS A 7 3.060 5.998 10.811 1.00 2.50 H new ATOM 0 HZ2 LYS A 7 2.748 4.406 11.313 1.00 2.50 H new ATOM 0 HZ3 LYS A 7 3.306 4.706 9.737 1.00 2.50 H new ATOM 115 N SER A 8 -2.676 3.035 7.881 1.00 0.55 N ATOM 116 CA SER A 8 -3.769 2.760 8.812 1.00 0.74 C ATOM 117 C SER A 8 -4.328 1.362 8.567 1.00 0.68 C ATOM 118 O SER A 8 -4.491 0.582 9.508 1.00 0.74 O ATOM 119 CB SER A 8 -4.886 3.806 8.676 1.00 0.96 C ATOM 120 OG SER A 8 -5.946 3.546 9.576 1.00 1.76 O ATOM 0 H SER A 8 -2.781 3.916 7.378 1.00 0.55 H new ATOM 0 HA SER A 8 -3.373 2.814 9.826 1.00 0.74 H new ATOM 0 HB2 SER A 8 -4.481 4.800 8.865 1.00 0.96 H new ATOM 0 HB3 SER A 8 -5.265 3.805 7.654 1.00 0.96 H new ATOM 0 HG SER A 8 -6.641 4.228 9.468 1.00 1.76 H new ATOM 126 N LYS A 9 -4.609 1.030 7.303 1.00 0.66 N ATOM 127 CA LYS A 9 -5.149 -0.273 6.996 1.00 0.72 C ATOM 128 C LYS A 9 -4.125 -1.340 7.396 1.00 0.56 C ATOM 129 O LYS A 9 -4.507 -2.360 7.959 1.00 0.59 O ATOM 130 CB LYS A 9 -5.560 -0.334 5.520 1.00 0.88 C ATOM 131 CG LYS A 9 -6.578 -1.460 5.297 1.00 0.96 C ATOM 132 CD LYS A 9 -8.014 -0.979 5.538 1.00 1.71 C ATOM 133 CE LYS A 9 -8.883 -2.152 6.018 1.00 1.70 C ATOM 134 NZ LYS A 9 -10.316 -1.945 5.727 1.00 2.66 N ATOM 0 H LYS A 9 -4.471 1.641 6.498 1.00 0.66 H new ATOM 0 HA LYS A 9 -6.056 -0.468 7.568 1.00 0.72 H new ATOM 0 HB2 LYS A 9 -5.990 0.620 5.216 1.00 0.88 H new ATOM 0 HB3 LYS A 9 -4.681 -0.501 4.897 1.00 0.88 H new ATOM 0 HG2 LYS A 9 -6.486 -1.838 4.279 1.00 0.96 H new ATOM 0 HG3 LYS A 9 -6.355 -2.291 5.966 1.00 0.96 H new ATOM 0 HD2 LYS A 9 -8.020 -0.182 6.282 1.00 1.71 H new ATOM 0 HD3 LYS A 9 -8.426 -0.561 4.619 1.00 1.71 H new ATOM 0 HE2 LYS A 9 -8.546 -3.071 5.538 1.00 1.70 H new ATOM 0 HE3 LYS A 9 -8.748 -2.285 7.091 1.00 1.70 H new ATOM 0 HZ1 LYS A 9 -10.861 -2.762 6.069 1.00 2.66 H new ATOM 0 HZ2 LYS A 9 -10.647 -1.083 6.206 1.00 2.66 H new ATOM 0 HZ3 LYS A 9 -10.451 -1.844 4.701 1.00 2.66 H new ATOM 148 N ARG A 10 -2.833 -1.097 7.137 1.00 0.46 N ATOM 149 CA ARG A 10 -1.741 -1.986 7.529 1.00 0.44 C ATOM 150 C ARG A 10 -1.807 -2.270 9.033 1.00 0.41 C ATOM 151 O ARG A 10 -1.735 -3.422 9.465 1.00 0.45 O ATOM 152 CB ARG A 10 -0.380 -1.366 7.157 1.00 0.52 C ATOM 153 CG ARG A 10 0.516 -2.368 6.428 1.00 1.25 C ATOM 154 CD ARG A 10 2.004 -2.008 6.488 1.00 0.94 C ATOM 155 NE ARG A 10 2.325 -0.574 6.371 1.00 1.00 N ATOM 156 CZ ARG A 10 2.296 0.201 5.270 1.00 2.30 C ATOM 157 NH1 ARG A 10 1.999 -0.278 4.064 1.00 3.71 N ATOM 158 NH2 ARG A 10 2.610 1.491 5.359 1.00 2.31 N ATOM 0 H ARG A 10 -2.517 -0.263 6.641 1.00 0.46 H new ATOM 0 HA ARG A 10 -1.847 -2.928 6.990 1.00 0.44 H new ATOM 0 HB2 ARG A 10 -0.538 -0.492 6.525 1.00 0.52 H new ATOM 0 HB3 ARG A 10 0.121 -1.019 8.061 1.00 0.52 H new ATOM 0 HG2 ARG A 10 0.371 -3.357 6.862 1.00 1.25 H new ATOM 0 HG3 ARG A 10 0.206 -2.430 5.385 1.00 1.25 H new ATOM 0 HD2 ARG A 10 2.409 -2.375 7.431 1.00 0.94 H new ATOM 0 HD3 ARG A 10 2.520 -2.542 5.690 1.00 0.94 H new ATOM 0 HE ARG A 10 2.605 -0.109 7.235 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.782 -1.268 3.948 1.00 3.71 H new ATOM 0 HH12 ARG A 10 1.989 0.345 3.256 1.00 3.71 H new ATOM 0 HH21 ARG A 10 2.872 1.891 6.260 1.00 2.31 H new ATOM 0 HH22 ARG A 10 2.589 2.080 4.526 1.00 2.31 H new ATOM 172 N ILE A 11 -1.954 -1.201 9.822 1.00 0.52 N ATOM 173 CA ILE A 11 -2.049 -1.287 11.272 1.00 0.74 C ATOM 174 C ILE A 11 -3.259 -2.138 11.652 1.00 0.75 C ATOM 175 O ILE A 11 -3.121 -3.090 12.412 1.00 0.79 O ATOM 176 CB ILE A 11 -2.089 0.106 11.921 1.00 1.00 C ATOM 177 CG1 ILE A 11 -0.874 0.974 11.552 1.00 1.32 C ATOM 178 CG2 ILE A 11 -2.157 -0.011 13.451 1.00 1.84 C ATOM 179 CD1 ILE A 11 0.463 0.236 11.398 1.00 1.74 C ATOM 0 H ILE A 11 -2.010 -0.248 9.464 1.00 0.52 H new ATOM 0 HA ILE A 11 -1.153 -1.772 11.659 1.00 0.74 H new ATOM 0 HB ILE A 11 -2.985 0.591 11.533 1.00 1.00 H new ATOM 0 HG12 ILE A 11 -1.092 1.488 10.616 1.00 1.32 H new ATOM 0 HG13 ILE A 11 -0.756 1.741 12.317 1.00 1.32 H new ATOM 0 HG21 ILE A 11 -2.185 0.986 13.891 1.00 1.84 H new ATOM 0 HG22 ILE A 11 -3.056 -0.558 13.734 1.00 1.84 H new ATOM 0 HG23 ILE A 11 -1.278 -0.544 13.815 1.00 1.84 H new ATOM 0 HD11 ILE A 11 1.245 0.950 11.137 1.00 1.74 H new ATOM 0 HD12 ILE A 11 0.718 -0.255 12.337 1.00 1.74 H new ATOM 0 HD13 ILE A 11 0.377 -0.512 10.610 1.00 1.74 H new ATOM 191 N GLN A 12 -4.438 -1.825 11.109 1.00 0.79 N ATOM 192 CA GLN A 12 -5.648 -2.613 11.358 1.00 0.89 C ATOM 193 C GLN A 12 -5.453 -4.092 10.987 1.00 0.77 C ATOM 194 O GLN A 12 -5.893 -4.977 11.716 1.00 0.89 O ATOM 195 CB GLN A 12 -6.839 -2.002 10.605 1.00 1.01 C ATOM 196 CG GLN A 12 -7.332 -0.712 11.273 1.00 2.71 C ATOM 197 CD GLN A 12 -8.094 -0.995 12.566 1.00 3.76 C ATOM 198 OE1 GLN A 12 -7.572 -0.806 13.658 1.00 5.45 O ATOM 199 NE2 GLN A 12 -9.339 -1.452 12.455 1.00 3.62 N ATOM 0 H GLN A 12 -4.581 -1.027 10.490 1.00 0.79 H new ATOM 0 HA GLN A 12 -5.858 -2.582 12.427 1.00 0.89 H new ATOM 0 HB2 GLN A 12 -6.549 -1.791 9.576 1.00 1.01 H new ATOM 0 HB3 GLN A 12 -7.654 -2.725 10.565 1.00 1.01 H new ATOM 0 HG2 GLN A 12 -6.481 -0.066 11.487 1.00 2.71 H new ATOM 0 HG3 GLN A 12 -7.978 -0.170 10.582 1.00 2.71 H new ATOM 0 HE21 GLN A 12 -9.748 -1.600 11.532 1.00 3.62 H new ATOM 0 HE22 GLN A 12 -9.885 -1.654 13.293 1.00 3.62 H new ATOM 208 N LEU A 13 -4.785 -4.362 9.863 1.00 0.61 N ATOM 209 CA LEU A 13 -4.390 -5.706 9.440 1.00 0.59 C ATOM 210 C LEU A 13 -3.389 -6.342 10.409 1.00 0.52 C ATOM 211 O LEU A 13 -3.230 -7.560 10.410 1.00 0.66 O ATOM 212 CB LEU A 13 -3.813 -5.643 8.010 1.00 0.63 C ATOM 213 CG LEU A 13 -4.788 -6.085 6.906 1.00 0.71 C ATOM 214 CD1 LEU A 13 -4.758 -7.609 6.758 1.00 1.73 C ATOM 215 CD2 LEU A 13 -6.220 -5.567 7.097 1.00 2.02 C ATOM 0 H LEU A 13 -4.498 -3.635 9.207 1.00 0.61 H new ATOM 0 HA LEU A 13 -5.275 -6.342 9.446 1.00 0.59 H new ATOM 0 HB2 LEU A 13 -3.493 -4.621 7.806 1.00 0.63 H new ATOM 0 HB3 LEU A 13 -2.923 -6.271 7.963 1.00 0.63 H new ATOM 0 HG LEU A 13 -4.441 -5.626 5.980 1.00 0.71 H new ATOM 0 HD11 LEU A 13 -5.452 -7.912 5.974 1.00 1.73 H new ATOM 0 HD12 LEU A 13 -3.750 -7.929 6.494 1.00 1.73 H new ATOM 0 HD13 LEU A 13 -5.051 -8.072 7.700 1.00 1.73 H new ATOM 0 HD21 LEU A 13 -6.847 -5.921 6.279 1.00 2.02 H new ATOM 0 HD22 LEU A 13 -6.617 -5.935 8.043 1.00 2.02 H new ATOM 0 HD23 LEU A 13 -6.215 -4.477 7.105 1.00 2.02 H new ATOM 227 N GLY A 14 -2.703 -5.533 11.216 1.00 0.44 N ATOM 228 CA GLY A 14 -1.706 -5.988 12.166 1.00 0.47 C ATOM 229 C GLY A 14 -0.446 -6.444 11.445 1.00 0.45 C ATOM 230 O GLY A 14 0.253 -7.320 11.946 1.00 0.50 O ATOM 0 H GLY A 14 -2.833 -4.521 11.222 1.00 0.44 H new ATOM 0 HA2 GLY A 14 -1.463 -5.183 12.860 1.00 0.47 H new ATOM 0 HA3 GLY A 14 -2.109 -6.809 12.759 1.00 0.47 H new ATOM 234 N LEU A 15 -0.150 -5.843 10.285 1.00 0.50 N ATOM 235 CA LEU A 15 1.038 -6.157 9.504 1.00 0.56 C ATOM 236 C LEU A 15 1.909 -4.913 9.384 1.00 0.57 C ATOM 237 O LEU A 15 1.449 -3.792 9.610 1.00 0.64 O ATOM 238 CB LEU A 15 0.664 -6.651 8.102 1.00 0.63 C ATOM 239 CG LEU A 15 -0.265 -7.874 8.075 1.00 0.76 C ATOM 240 CD1 LEU A 15 -0.441 -8.292 6.614 1.00 0.82 C ATOM 241 CD2 LEU A 15 0.275 -9.054 8.889 1.00 0.86 C ATOM 0 H LEU A 15 -0.736 -5.122 9.866 1.00 0.50 H new ATOM 0 HA LEU A 15 1.584 -6.950 10.015 1.00 0.56 H new ATOM 0 HB2 LEU A 15 0.183 -5.836 7.561 1.00 0.63 H new ATOM 0 HB3 LEU A 15 1.579 -6.896 7.562 1.00 0.63 H new ATOM 0 HG LEU A 15 -1.214 -7.595 8.533 1.00 0.76 H new ATOM 0 HD11 LEU A 15 -1.097 -9.161 6.561 1.00 0.82 H new ATOM 0 HD12 LEU A 15 -0.881 -7.469 6.051 1.00 0.82 H new ATOM 0 HD13 LEU A 15 0.530 -8.544 6.188 1.00 0.82 H new ATOM 0 HD21 LEU A 15 -0.426 -9.887 8.831 1.00 0.86 H new ATOM 0 HD22 LEU A 15 1.240 -9.363 8.486 1.00 0.86 H new ATOM 0 HD23 LEU A 15 0.396 -8.753 9.930 1.00 0.86 H new ATOM 253 N ASN A 16 3.166 -5.116 8.992 1.00 0.59 N ATOM 254 CA ASN A 16 4.137 -4.045 8.804 1.00 0.56 C ATOM 255 C ASN A 16 4.493 -3.878 7.328 1.00 0.48 C ATOM 256 O ASN A 16 4.086 -4.660 6.469 1.00 0.49 O ATOM 257 CB ASN A 16 5.386 -4.291 9.650 1.00 0.57 C ATOM 258 CG ASN A 16 6.258 -5.371 9.038 1.00 0.62 C ATOM 259 OD1 ASN A 16 7.230 -5.069 8.357 1.00 1.41 O ATOM 260 ND2 ASN A 16 5.905 -6.630 9.222 1.00 1.58 N ATOM 0 H ASN A 16 3.542 -6.043 8.794 1.00 0.59 H new ATOM 0 HA ASN A 16 3.682 -3.113 9.140 1.00 0.56 H new ATOM 0 HB2 ASN A 16 5.956 -3.366 9.739 1.00 0.57 H new ATOM 0 HB3 ASN A 16 5.094 -4.584 10.658 1.00 0.57 H new ATOM 0 HD21 ASN A 16 6.447 -7.380 8.792 1.00 1.58 H new ATOM 0 HD22 ASN A 16 5.091 -6.853 9.794 1.00 1.58 H new ATOM 267 N GLN A 17 5.245 -2.814 7.046 1.00 0.41 N ATOM 268 CA GLN A 17 5.637 -2.421 5.701 1.00 0.39 C ATOM 269 C GLN A 17 6.421 -3.540 5.003 1.00 0.37 C ATOM 270 O GLN A 17 6.219 -3.761 3.813 1.00 0.42 O ATOM 271 CB GLN A 17 6.443 -1.112 5.742 1.00 0.40 C ATOM 272 CG GLN A 17 5.637 0.175 5.521 1.00 0.74 C ATOM 273 CD GLN A 17 6.548 1.304 5.033 1.00 1.25 C ATOM 274 OE1 GLN A 17 7.241 1.135 4.038 1.00 2.92 O ATOM 275 NE2 GLN A 17 6.568 2.450 5.705 1.00 0.61 N ATOM 0 H GLN A 17 5.605 -2.189 7.767 1.00 0.41 H new ATOM 0 HA GLN A 17 4.734 -2.246 5.116 1.00 0.39 H new ATOM 0 HB2 GLN A 17 6.942 -1.045 6.709 1.00 0.40 H new ATOM 0 HB3 GLN A 17 7.224 -1.164 4.983 1.00 0.40 H new ATOM 0 HG2 GLN A 17 4.848 -0.004 4.791 1.00 0.74 H new ATOM 0 HG3 GLN A 17 5.150 0.470 6.451 1.00 0.74 H new ATOM 0 HE21 GLN A 17 5.981 2.567 6.531 1.00 0.61 H new ATOM 0 HE22 GLN A 17 7.170 3.213 5.395 1.00 0.61 H new ATOM 284 N ALA A 18 7.299 -4.253 5.716 1.00 0.40 N ATOM 285 CA ALA A 18 8.096 -5.325 5.131 1.00 0.45 C ATOM 286 C ALA A 18 7.201 -6.501 4.738 1.00 0.43 C ATOM 287 O ALA A 18 7.260 -6.983 3.608 1.00 0.43 O ATOM 288 CB ALA A 18 9.200 -5.765 6.100 1.00 0.56 C ATOM 0 H ALA A 18 7.473 -4.101 6.709 1.00 0.40 H new ATOM 0 HA ALA A 18 8.576 -4.951 4.227 1.00 0.45 H new ATOM 0 HB1 ALA A 18 9.784 -6.566 5.646 1.00 0.56 H new ATOM 0 HB2 ALA A 18 9.851 -4.919 6.318 1.00 0.56 H new ATOM 0 HB3 ALA A 18 8.750 -6.124 7.026 1.00 0.56 H new ATOM 294 N GLU A 19 6.351 -6.958 5.664 1.00 0.44 N ATOM 295 CA GLU A 19 5.372 -7.997 5.369 1.00 0.46 C ATOM 296 C GLU A 19 4.528 -7.598 4.168 1.00 0.44 C ATOM 297 O GLU A 19 4.363 -8.386 3.240 1.00 0.49 O ATOM 298 CB GLU A 19 4.445 -8.227 6.561 1.00 0.52 C ATOM 299 CG GLU A 19 5.015 -9.244 7.548 1.00 0.52 C ATOM 300 CD GLU A 19 4.099 -9.319 8.760 1.00 1.62 C ATOM 301 OE1 GLU A 19 3.842 -8.232 9.335 1.00 2.90 O ATOM 302 OE2 GLU A 19 3.641 -10.444 9.046 1.00 2.50 O ATOM 0 H GLU A 19 6.326 -6.620 6.626 1.00 0.44 H new ATOM 0 HA GLU A 19 5.918 -8.915 5.154 1.00 0.46 H new ATOM 0 HB2 GLU A 19 4.275 -7.281 7.075 1.00 0.52 H new ATOM 0 HB3 GLU A 19 3.476 -8.574 6.203 1.00 0.52 H new ATOM 0 HG2 GLU A 19 5.097 -10.223 7.076 1.00 0.52 H new ATOM 0 HG3 GLU A 19 6.020 -8.952 7.852 1.00 0.52 H new ATOM 309 N LEU A 20 3.983 -6.378 4.190 1.00 0.40 N ATOM 310 CA LEU A 20 3.221 -5.879 3.061 1.00 0.43 C ATOM 311 C LEU A 20 4.076 -5.971 1.793 1.00 0.41 C ATOM 312 O LEU A 20 3.619 -6.526 0.803 1.00 0.43 O ATOM 313 CB LEU A 20 2.694 -4.463 3.325 1.00 0.52 C ATOM 314 CG LEU A 20 1.808 -4.005 2.150 1.00 0.96 C ATOM 315 CD1 LEU A 20 0.322 -4.092 2.483 1.00 1.72 C ATOM 316 CD2 LEU A 20 2.145 -2.594 1.669 1.00 1.41 C ATOM 0 H LEU A 20 4.059 -5.729 4.973 1.00 0.40 H new ATOM 0 HA LEU A 20 2.337 -6.499 2.914 1.00 0.43 H new ATOM 0 HB2 LEU A 20 2.121 -4.446 4.252 1.00 0.52 H new ATOM 0 HB3 LEU A 20 3.528 -3.773 3.453 1.00 0.52 H new ATOM 0 HG LEU A 20 2.026 -4.699 1.338 1.00 0.96 H new ATOM 0 HD11 LEU A 20 -0.263 -3.759 1.626 1.00 1.72 H new ATOM 0 HD12 LEU A 20 0.062 -5.123 2.721 1.00 1.72 H new ATOM 0 HD13 LEU A 20 0.103 -3.455 3.340 1.00 1.72 H new ATOM 0 HD21 LEU A 20 1.489 -2.326 0.841 1.00 1.41 H new ATOM 0 HD22 LEU A 20 2.004 -1.887 2.487 1.00 1.41 H new ATOM 0 HD23 LEU A 20 3.182 -2.561 1.336 1.00 1.41 H new ATOM 328 N ALA A 21 5.315 -5.476 1.813 1.00 0.41 N ATOM 329 CA ALA A 21 6.211 -5.574 0.669 1.00 0.42 C ATOM 330 C ALA A 21 6.283 -7.004 0.140 1.00 0.40 C ATOM 331 O ALA A 21 6.149 -7.220 -1.061 1.00 0.40 O ATOM 332 CB ALA A 21 7.609 -5.072 1.021 1.00 0.46 C ATOM 0 H ALA A 21 5.720 -5.000 2.619 1.00 0.41 H new ATOM 0 HA ALA A 21 5.803 -4.939 -0.117 1.00 0.42 H new ATOM 0 HB1 ALA A 21 8.257 -5.157 0.148 1.00 0.46 H new ATOM 0 HB2 ALA A 21 7.553 -4.029 1.331 1.00 0.46 H new ATOM 0 HB3 ALA A 21 8.017 -5.672 1.835 1.00 0.46 H new ATOM 338 N GLN A 22 6.471 -7.983 1.027 1.00 0.40 N ATOM 339 CA GLN A 22 6.531 -9.381 0.625 1.00 0.43 C ATOM 340 C GLN A 22 5.195 -9.856 0.040 1.00 0.42 C ATOM 341 O GLN A 22 5.182 -10.522 -0.990 1.00 0.44 O ATOM 342 CB GLN A 22 6.996 -10.255 1.796 1.00 0.53 C ATOM 343 CG GLN A 22 8.414 -9.865 2.246 1.00 1.65 C ATOM 344 CD GLN A 22 9.303 -11.089 2.438 1.00 2.41 C ATOM 345 OE1 GLN A 22 10.005 -11.502 1.522 1.00 3.62 O ATOM 346 NE2 GLN A 22 9.286 -11.687 3.626 1.00 2.59 N ATOM 0 H GLN A 22 6.584 -7.828 2.029 1.00 0.40 H new ATOM 0 HA GLN A 22 7.268 -9.479 -0.172 1.00 0.43 H new ATOM 0 HB2 GLN A 22 6.304 -10.149 2.631 1.00 0.53 H new ATOM 0 HB3 GLN A 22 6.980 -11.304 1.500 1.00 0.53 H new ATOM 0 HG2 GLN A 22 8.862 -9.203 1.505 1.00 1.65 H new ATOM 0 HG3 GLN A 22 8.358 -9.306 3.180 1.00 1.65 H new ATOM 0 HE21 GLN A 22 8.693 -11.323 4.372 1.00 2.59 H new ATOM 0 HE22 GLN A 22 9.866 -12.509 3.791 1.00 2.59 H new ATOM 355 N LYS A 23 4.073 -9.507 0.675 1.00 0.42 N ATOM 356 CA LYS A 23 2.730 -9.853 0.209 1.00 0.46 C ATOM 357 C LYS A 23 2.436 -9.248 -1.170 1.00 0.47 C ATOM 358 O LYS A 23 1.793 -9.878 -2.004 1.00 0.53 O ATOM 359 CB LYS A 23 1.696 -9.355 1.222 1.00 0.61 C ATOM 360 CG LYS A 23 1.787 -10.074 2.578 1.00 1.23 C ATOM 361 CD LYS A 23 0.664 -11.110 2.771 1.00 1.90 C ATOM 362 CE LYS A 23 0.195 -11.109 4.233 1.00 1.58 C ATOM 363 NZ LYS A 23 -1.026 -11.916 4.435 1.00 2.67 N ATOM 0 H LYS A 23 4.074 -8.968 1.541 1.00 0.42 H new ATOM 0 HA LYS A 23 2.672 -10.938 0.117 1.00 0.46 H new ATOM 0 HB2 LYS A 23 1.832 -8.284 1.375 1.00 0.61 H new ATOM 0 HB3 LYS A 23 0.696 -9.494 0.810 1.00 0.61 H new ATOM 0 HG2 LYS A 23 2.754 -10.571 2.658 1.00 1.23 H new ATOM 0 HG3 LYS A 23 1.740 -9.338 3.380 1.00 1.23 H new ATOM 0 HD2 LYS A 23 -0.173 -10.879 2.112 1.00 1.90 H new ATOM 0 HD3 LYS A 23 1.022 -12.102 2.496 1.00 1.90 H new ATOM 0 HE2 LYS A 23 0.992 -11.497 4.867 1.00 1.58 H new ATOM 0 HE3 LYS A 23 0.006 -10.083 4.550 1.00 1.58 H new ATOM 0 HZ1 LYS A 23 -1.302 -11.883 5.437 1.00 2.67 H new ATOM 0 HZ2 LYS A 23 -1.796 -11.532 3.851 1.00 2.67 H new ATOM 0 HZ3 LYS A 23 -0.840 -12.901 4.159 1.00 2.67 H new ATOM 377 N VAL A 24 2.926 -8.031 -1.399 1.00 0.43 N ATOM 378 CA VAL A 24 2.875 -7.334 -2.674 1.00 0.45 C ATOM 379 C VAL A 24 3.838 -8.004 -3.663 1.00 0.46 C ATOM 380 O VAL A 24 3.519 -8.138 -4.838 1.00 0.56 O ATOM 381 CB VAL A 24 3.200 -5.849 -2.425 1.00 0.42 C ATOM 382 CG1 VAL A 24 3.342 -5.022 -3.705 1.00 0.47 C ATOM 383 CG2 VAL A 24 2.078 -5.197 -1.607 1.00 0.49 C ATOM 0 H VAL A 24 3.387 -7.486 -0.670 1.00 0.43 H new ATOM 0 HA VAL A 24 1.883 -7.389 -3.122 1.00 0.45 H new ATOM 0 HB VAL A 24 4.156 -5.851 -1.902 1.00 0.42 H new ATOM 0 HG11 VAL A 24 3.571 -3.988 -3.447 1.00 0.47 H new ATOM 0 HG12 VAL A 24 4.148 -5.430 -4.315 1.00 0.47 H new ATOM 0 HG13 VAL A 24 2.409 -5.058 -4.267 1.00 0.47 H new ATOM 0 HG21 VAL A 24 2.316 -4.147 -1.435 1.00 0.49 H new ATOM 0 HG22 VAL A 24 1.138 -5.272 -2.154 1.00 0.49 H new ATOM 0 HG23 VAL A 24 1.982 -5.708 -0.649 1.00 0.49 H new ATOM 393 N GLY A 25 4.999 -8.456 -3.191 1.00 0.46 N ATOM 394 CA GLY A 25 6.031 -9.066 -4.016 1.00 0.48 C ATOM 395 C GLY A 25 7.002 -7.996 -4.505 1.00 0.47 C ATOM 396 O GLY A 25 7.438 -8.009 -5.654 1.00 0.56 O ATOM 0 H GLY A 25 5.250 -8.406 -2.204 1.00 0.46 H new ATOM 0 HA2 GLY A 25 6.568 -9.822 -3.443 1.00 0.48 H new ATOM 0 HA3 GLY A 25 5.576 -9.574 -4.867 1.00 0.48 H new ATOM 400 N THR A 26 7.354 -7.070 -3.611 1.00 0.41 N ATOM 401 CA THR A 26 8.336 -6.026 -3.835 1.00 0.42 C ATOM 402 C THR A 26 9.185 -5.881 -2.570 1.00 0.41 C ATOM 403 O THR A 26 9.237 -6.781 -1.733 1.00 0.43 O ATOM 404 CB THR A 26 7.631 -4.722 -4.254 1.00 0.42 C ATOM 405 OG1 THR A 26 8.589 -3.758 -4.645 1.00 0.49 O ATOM 406 CG2 THR A 26 6.751 -4.135 -3.145 1.00 0.36 C ATOM 0 H THR A 26 6.943 -7.032 -2.678 1.00 0.41 H new ATOM 0 HA THR A 26 9.007 -6.282 -4.655 1.00 0.42 H new ATOM 0 HB THR A 26 6.979 -4.976 -5.090 1.00 0.42 H new ATOM 0 HG1 THR A 26 8.158 -3.074 -5.198 1.00 0.49 H new ATOM 0 HG21 THR A 26 6.281 -3.218 -3.500 1.00 0.36 H new ATOM 0 HG22 THR A 26 5.980 -4.856 -2.873 1.00 0.36 H new ATOM 0 HG23 THR A 26 7.365 -3.914 -2.272 1.00 0.36 H new ATOM 414 N THR A 27 9.850 -4.737 -2.439 1.00 0.49 N ATOM 415 CA THR A 27 10.789 -4.419 -1.381 1.00 0.55 C ATOM 416 C THR A 27 10.200 -3.339 -0.473 1.00 0.49 C ATOM 417 O THR A 27 9.491 -2.448 -0.946 1.00 0.45 O ATOM 418 CB THR A 27 12.084 -3.942 -2.047 1.00 0.65 C ATOM 419 OG1 THR A 27 11.788 -2.888 -2.948 1.00 0.69 O ATOM 420 CG2 THR A 27 12.732 -5.102 -2.813 1.00 0.96 C ATOM 0 H THR A 27 9.739 -3.972 -3.104 1.00 0.49 H new ATOM 0 HA THR A 27 10.994 -5.290 -0.759 1.00 0.55 H new ATOM 0 HB THR A 27 12.774 -3.588 -1.281 1.00 0.65 H new ATOM 0 HG1 THR A 27 12.615 -2.580 -3.374 1.00 0.69 H new ATOM 0 HG21 THR A 27 13.652 -4.758 -3.285 1.00 0.96 H new ATOM 0 HG22 THR A 27 12.960 -5.913 -2.121 1.00 0.96 H new ATOM 0 HG23 THR A 27 12.045 -5.462 -3.579 1.00 0.96 H new ATOM 428 N GLN A 28 10.506 -3.397 0.831 1.00 0.55 N ATOM 429 CA GLN A 28 10.057 -2.397 1.796 1.00 0.57 C ATOM 430 C GLN A 28 10.337 -0.987 1.283 1.00 0.57 C ATOM 431 O GLN A 28 9.496 -0.106 1.406 1.00 0.57 O ATOM 432 CB GLN A 28 10.707 -2.635 3.168 1.00 0.69 C ATOM 433 CG GLN A 28 10.134 -1.640 4.186 1.00 0.78 C ATOM 434 CD GLN A 28 10.514 -1.967 5.624 1.00 1.28 C ATOM 435 OE1 GLN A 28 9.661 -2.321 6.431 1.00 2.51 O ATOM 436 NE2 GLN A 28 11.793 -1.842 5.960 1.00 2.12 N ATOM 0 H GLN A 28 11.072 -4.140 1.241 1.00 0.55 H new ATOM 0 HA GLN A 28 8.979 -2.496 1.919 1.00 0.57 H new ATOM 0 HB2 GLN A 28 10.521 -3.657 3.498 1.00 0.69 H new ATOM 0 HB3 GLN A 28 11.788 -2.515 3.096 1.00 0.69 H new ATOM 0 HG2 GLN A 28 10.487 -0.638 3.943 1.00 0.78 H new ATOM 0 HG3 GLN A 28 9.048 -1.626 4.098 1.00 0.78 H new ATOM 0 HE21 GLN A 28 12.477 -1.545 5.264 1.00 2.12 H new ATOM 0 HE22 GLN A 28 12.092 -2.043 6.914 1.00 2.12 H new ATOM 445 N GLN A 29 11.507 -0.789 0.676 1.00 0.64 N ATOM 446 CA GLN A 29 11.909 0.480 0.091 1.00 0.71 C ATOM 447 C GLN A 29 10.823 1.018 -0.854 1.00 0.70 C ATOM 448 O GLN A 29 10.461 2.191 -0.789 1.00 0.70 O ATOM 449 CB GLN A 29 13.268 0.280 -0.600 1.00 0.86 C ATOM 450 CG GLN A 29 14.131 1.549 -0.610 1.00 1.93 C ATOM 451 CD GLN A 29 13.648 2.594 -1.608 1.00 2.56 C ATOM 452 OE1 GLN A 29 13.211 3.674 -1.232 1.00 4.33 O ATOM 453 NE2 GLN A 29 13.742 2.286 -2.898 1.00 2.87 N ATOM 0 H GLN A 29 12.210 -1.521 0.578 1.00 0.64 H new ATOM 0 HA GLN A 29 12.025 1.241 0.863 1.00 0.71 H new ATOM 0 HB2 GLN A 29 13.812 -0.518 -0.095 1.00 0.86 H new ATOM 0 HB3 GLN A 29 13.102 -0.048 -1.626 1.00 0.86 H new ATOM 0 HG2 GLN A 29 14.137 1.985 0.389 1.00 1.93 H new ATOM 0 HG3 GLN A 29 15.160 1.279 -0.846 1.00 1.93 H new ATOM 0 HE21 GLN A 29 14.110 1.378 -3.180 1.00 2.87 H new ATOM 0 HE22 GLN A 29 13.446 2.958 -3.606 1.00 2.87 H new ATOM 462 N SER A 30 10.269 0.152 -1.710 1.00 0.72 N ATOM 463 CA SER A 30 9.203 0.533 -2.627 1.00 0.76 C ATOM 464 C SER A 30 7.963 1.006 -1.865 1.00 0.69 C ATOM 465 O SER A 30 7.330 1.996 -2.234 1.00 0.73 O ATOM 466 CB SER A 30 8.837 -0.650 -3.526 1.00 0.82 C ATOM 467 OG SER A 30 9.980 -1.144 -4.197 1.00 1.04 O ATOM 0 H SER A 30 10.549 -0.826 -1.782 1.00 0.72 H new ATOM 0 HA SER A 30 9.564 1.358 -3.241 1.00 0.76 H new ATOM 0 HB2 SER A 30 8.390 -1.443 -2.927 1.00 0.82 H new ATOM 0 HB3 SER A 30 8.088 -0.341 -4.255 1.00 0.82 H new ATOM 0 HG SER A 30 10.492 -1.720 -3.591 1.00 1.04 H new ATOM 473 N ILE A 31 7.606 0.274 -0.808 1.00 0.64 N ATOM 474 CA ILE A 31 6.453 0.604 0.015 1.00 0.61 C ATOM 475 C ILE A 31 6.687 1.957 0.686 1.00 0.53 C ATOM 476 O ILE A 31 5.831 2.831 0.606 1.00 0.54 O ATOM 477 CB ILE A 31 6.171 -0.521 1.026 1.00 0.64 C ATOM 478 CG1 ILE A 31 6.009 -1.897 0.354 1.00 0.97 C ATOM 479 CG2 ILE A 31 4.941 -0.210 1.888 1.00 0.75 C ATOM 480 CD1 ILE A 31 4.837 -2.015 -0.631 1.00 0.77 C ATOM 0 H ILE A 31 8.109 -0.560 -0.504 1.00 0.64 H new ATOM 0 HA ILE A 31 5.561 0.689 -0.605 1.00 0.61 H new ATOM 0 HB ILE A 31 7.049 -0.570 1.670 1.00 0.64 H new ATOM 0 HG12 ILE A 31 6.932 -2.135 -0.175 1.00 0.97 H new ATOM 0 HG13 ILE A 31 5.885 -2.650 1.132 1.00 0.97 H new ATOM 0 HG21 ILE A 31 4.773 -1.027 2.590 1.00 0.75 H new ATOM 0 HG22 ILE A 31 5.108 0.715 2.440 1.00 0.75 H new ATOM 0 HG23 ILE A 31 4.067 -0.097 1.247 1.00 0.75 H new ATOM 0 HD11 ILE A 31 4.812 -3.022 -1.048 1.00 0.77 H new ATOM 0 HD12 ILE A 31 3.901 -1.815 -0.109 1.00 0.77 H new ATOM 0 HD13 ILE A 31 4.965 -1.292 -1.437 1.00 0.77 H new ATOM 492 N GLU A 32 7.851 2.152 1.305 1.00 0.51 N ATOM 493 CA GLU A 32 8.205 3.394 1.972 1.00 0.50 C ATOM 494 C GLU A 32 8.161 4.563 0.981 1.00 0.56 C ATOM 495 O GLU A 32 7.596 5.614 1.282 1.00 0.63 O ATOM 496 CB GLU A 32 9.560 3.238 2.670 1.00 0.62 C ATOM 497 CG GLU A 32 9.912 4.490 3.485 1.00 0.84 C ATOM 498 CD GLU A 32 10.653 4.118 4.759 1.00 1.91 C ATOM 499 OE1 GLU A 32 9.943 3.888 5.763 1.00 3.08 O ATOM 500 OE2 GLU A 32 11.898 4.049 4.695 1.00 2.56 O ATOM 0 H GLU A 32 8.580 1.440 1.355 1.00 0.51 H new ATOM 0 HA GLU A 32 7.475 3.625 2.747 1.00 0.50 H new ATOM 0 HB2 GLU A 32 9.536 2.368 3.327 1.00 0.62 H new ATOM 0 HB3 GLU A 32 10.336 3.055 1.927 1.00 0.62 H new ATOM 0 HG2 GLU A 32 10.528 5.159 2.884 1.00 0.84 H new ATOM 0 HG3 GLU A 32 9.001 5.034 3.735 1.00 0.84 H new ATOM 507 N GLN A 33 8.709 4.371 -0.224 1.00 0.59 N ATOM 508 CA GLN A 33 8.595 5.326 -1.313 1.00 0.68 C ATOM 509 C GLN A 33 7.131 5.686 -1.579 1.00 0.65 C ATOM 510 O GLN A 33 6.787 6.862 -1.714 1.00 0.72 O ATOM 511 CB GLN A 33 9.304 4.769 -2.555 1.00 0.83 C ATOM 512 CG GLN A 33 8.839 5.476 -3.831 1.00 1.69 C ATOM 513 CD GLN A 33 9.875 5.431 -4.947 1.00 2.09 C ATOM 514 OE1 GLN A 33 10.880 6.131 -4.896 1.00 2.96 O ATOM 515 NE2 GLN A 33 9.633 4.631 -5.980 1.00 2.45 N ATOM 0 H GLN A 33 9.247 3.539 -0.465 1.00 0.59 H new ATOM 0 HA GLN A 33 9.088 6.258 -1.036 1.00 0.68 H new ATOM 0 HB2 GLN A 33 10.382 4.888 -2.444 1.00 0.83 H new ATOM 0 HB3 GLN A 33 9.108 3.700 -2.638 1.00 0.83 H new ATOM 0 HG2 GLN A 33 7.916 5.013 -4.181 1.00 1.69 H new ATOM 0 HG3 GLN A 33 8.607 6.516 -3.600 1.00 1.69 H new ATOM 0 HE21 GLN A 33 8.788 4.060 -5.996 1.00 2.45 H new ATOM 0 HE22 GLN A 33 10.292 4.588 -6.757 1.00 2.45 H new ATOM 524 N LEU A 34 6.258 4.686 -1.699 1.00 0.63 N ATOM 525 CA LEU A 34 4.843 4.975 -1.904 1.00 0.67 C ATOM 526 C LEU A 34 4.272 5.754 -0.712 1.00 0.69 C ATOM 527 O LEU A 34 3.606 6.769 -0.901 1.00 0.79 O ATOM 528 CB LEU A 34 4.044 3.698 -2.197 1.00 0.68 C ATOM 529 CG LEU A 34 2.590 4.013 -2.601 1.00 0.79 C ATOM 530 CD1 LEU A 34 2.520 4.695 -3.974 1.00 1.06 C ATOM 531 CD2 LEU A 34 1.732 2.740 -2.596 1.00 1.30 C ATOM 0 H LEU A 34 6.498 3.695 -1.659 1.00 0.63 H new ATOM 0 HA LEU A 34 4.749 5.609 -2.786 1.00 0.67 H new ATOM 0 HB2 LEU A 34 4.531 3.140 -2.997 1.00 0.68 H new ATOM 0 HB3 LEU A 34 4.046 3.058 -1.315 1.00 0.68 H new ATOM 0 HG LEU A 34 2.191 4.706 -1.860 1.00 0.79 H new ATOM 0 HD11 LEU A 34 1.480 4.902 -4.225 1.00 1.06 H new ATOM 0 HD12 LEU A 34 3.079 5.630 -3.945 1.00 1.06 H new ATOM 0 HD13 LEU A 34 2.952 4.038 -4.729 1.00 1.06 H new ATOM 0 HD21 LEU A 34 0.711 2.989 -2.884 1.00 1.30 H new ATOM 0 HD22 LEU A 34 2.144 2.021 -3.304 1.00 1.30 H new ATOM 0 HD23 LEU A 34 1.731 2.306 -1.596 1.00 1.30 H new ATOM 543 N GLU A 35 4.553 5.306 0.512 1.00 0.64 N ATOM 544 CA GLU A 35 4.107 5.935 1.749 1.00 0.67 C ATOM 545 C GLU A 35 4.515 7.416 1.805 1.00 0.74 C ATOM 546 O GLU A 35 3.687 8.285 2.068 1.00 0.87 O ATOM 547 CB GLU A 35 4.648 5.135 2.957 1.00 0.69 C ATOM 548 CG GLU A 35 3.734 4.113 3.670 1.00 0.85 C ATOM 549 CD GLU A 35 2.599 3.493 2.865 1.00 1.90 C ATOM 550 OE1 GLU A 35 1.660 4.250 2.537 1.00 3.40 O ATOM 551 OE2 GLU A 35 2.579 2.235 2.838 1.00 2.75 O ATOM 0 H GLU A 35 5.115 4.470 0.671 1.00 0.64 H new ATOM 0 HA GLU A 35 3.018 5.918 1.786 1.00 0.67 H new ATOM 0 HB2 GLU A 35 5.536 4.599 2.621 1.00 0.69 H new ATOM 0 HB3 GLU A 35 4.975 5.857 3.705 1.00 0.69 H new ATOM 0 HG2 GLU A 35 4.362 3.304 4.041 1.00 0.85 H new ATOM 0 HG3 GLU A 35 3.298 4.603 4.541 1.00 0.85 H new ATOM 558 N ASN A 36 5.776 7.750 1.529 1.00 0.77 N ATOM 559 CA ASN A 36 6.168 9.159 1.476 1.00 0.89 C ATOM 560 C ASN A 36 5.637 9.873 0.219 1.00 0.85 C ATOM 561 O ASN A 36 5.738 11.095 0.128 1.00 0.93 O ATOM 562 CB ASN A 36 7.678 9.325 1.674 1.00 1.16 C ATOM 563 CG ASN A 36 8.497 8.842 0.487 1.00 1.39 C ATOM 564 OD1 ASN A 36 8.125 9.055 -0.657 1.00 2.76 O ATOM 565 ND2 ASN A 36 9.639 8.211 0.734 1.00 1.72 N ATOM 0 H ASN A 36 6.526 7.084 1.343 1.00 0.77 H new ATOM 0 HA ASN A 36 5.687 9.663 2.315 1.00 0.89 H new ATOM 0 HB2 ASN A 36 7.900 10.376 1.856 1.00 1.16 H new ATOM 0 HB3 ASN A 36 7.983 8.776 2.565 1.00 1.16 H new ATOM 0 HD21 ASN A 36 10.224 7.894 -0.039 1.00 1.72 H new ATOM 0 HD22 ASN A 36 9.931 8.043 1.697 1.00 1.72 H new ATOM 572 N GLY A 37 5.055 9.137 -0.734 1.00 0.92 N ATOM 573 CA GLY A 37 4.419 9.687 -1.918 1.00 1.16 C ATOM 574 C GLY A 37 5.427 10.146 -2.969 1.00 1.12 C ATOM 575 O GLY A 37 5.172 11.119 -3.675 1.00 1.17 O ATOM 0 H GLY A 37 5.017 8.118 -0.695 1.00 0.92 H new ATOM 0 HA2 GLY A 37 3.762 8.935 -2.355 1.00 1.16 H new ATOM 0 HA3 GLY A 37 3.791 10.530 -1.630 1.00 1.16 H new ATOM 579 N LYS A 38 6.545 9.430 -3.132 1.00 1.70 N ATOM 580 CA LYS A 38 7.548 9.755 -4.150 1.00 2.52 C ATOM 581 C LYS A 38 7.272 9.027 -5.478 1.00 2.55 C ATOM 582 O LYS A 38 8.199 8.832 -6.261 1.00 3.37 O ATOM 583 CB LYS A 38 8.966 9.466 -3.610 1.00 3.24 C ATOM 584 CG LYS A 38 9.497 10.549 -2.658 1.00 3.59 C ATOM 585 CD LYS A 38 10.611 11.423 -3.244 1.00 3.93 C ATOM 586 CE LYS A 38 10.190 12.172 -4.514 1.00 4.34 C ATOM 587 NZ LYS A 38 11.056 13.344 -4.756 1.00 5.33 N ATOM 0 H LYS A 38 6.778 8.614 -2.566 1.00 1.70 H new ATOM 0 HA LYS A 38 7.482 10.821 -4.369 1.00 2.52 H new ATOM 0 HB2 LYS A 38 8.959 8.509 -3.089 1.00 3.24 H new ATOM 0 HB3 LYS A 38 9.652 9.366 -4.451 1.00 3.24 H new ATOM 0 HG2 LYS A 38 8.668 11.191 -2.361 1.00 3.59 H new ATOM 0 HG3 LYS A 38 9.868 10.068 -1.753 1.00 3.59 H new ATOM 0 HD2 LYS A 38 10.929 12.146 -2.493 1.00 3.93 H new ATOM 0 HD3 LYS A 38 11.474 10.797 -3.469 1.00 3.93 H new ATOM 0 HE2 LYS A 38 10.238 11.498 -5.369 1.00 4.34 H new ATOM 0 HE3 LYS A 38 9.153 12.496 -4.421 1.00 4.34 H new ATOM 0 HZ1 LYS A 38 10.747 13.831 -5.622 1.00 5.33 H new ATOM 0 HZ2 LYS A 38 10.990 13.997 -3.949 1.00 5.33 H new ATOM 0 HZ3 LYS A 38 12.041 13.030 -4.868 1.00 5.33 H new ATOM 601 N THR A 39 6.019 8.659 -5.780 1.00 1.85 N ATOM 602 CA THR A 39 5.651 8.142 -7.097 1.00 1.89 C ATOM 603 C THR A 39 4.292 8.689 -7.524 1.00 1.99 C ATOM 604 O THR A 39 3.545 9.219 -6.705 1.00 2.15 O ATOM 605 CB THR A 39 5.713 6.603 -7.142 1.00 1.69 C ATOM 606 OG1 THR A 39 6.095 6.202 -8.443 1.00 2.35 O ATOM 607 CG2 THR A 39 4.379 5.917 -6.824 1.00 1.41 C ATOM 0 H THR A 39 5.241 8.712 -5.122 1.00 1.85 H new ATOM 0 HA THR A 39 6.385 8.493 -7.822 1.00 1.89 H new ATOM 0 HB THR A 39 6.429 6.303 -6.377 1.00 1.69 H new ATOM 0 HG1 THR A 39 6.140 5.224 -8.484 1.00 2.35 H new ATOM 0 HG21 THR A 39 4.505 4.836 -6.876 1.00 1.41 H new ATOM 0 HG22 THR A 39 4.056 6.197 -5.821 1.00 1.41 H new ATOM 0 HG23 THR A 39 3.627 6.230 -7.548 1.00 1.41 H new ATOM 615 N LYS A 40 3.994 8.555 -8.819 1.00 2.15 N ATOM 616 CA LYS A 40 2.763 9.027 -9.443 1.00 2.37 C ATOM 617 C LYS A 40 1.765 7.878 -9.598 1.00 2.00 C ATOM 618 O LYS A 40 0.587 8.041 -9.290 1.00 2.12 O ATOM 619 CB LYS A 40 3.103 9.647 -10.803 1.00 2.93 C ATOM 620 CG LYS A 40 3.864 10.970 -10.629 1.00 3.39 C ATOM 621 CD LYS A 40 4.816 11.192 -11.811 1.00 4.45 C ATOM 622 CE LYS A 40 5.408 12.610 -11.774 1.00 5.50 C ATOM 623 NZ LYS A 40 6.543 12.761 -12.709 1.00 6.72 N ATOM 0 H LYS A 40 4.625 8.100 -9.479 1.00 2.15 H new ATOM 0 HA LYS A 40 2.297 9.783 -8.811 1.00 2.37 H new ATOM 0 HB2 LYS A 40 3.707 8.950 -11.384 1.00 2.93 H new ATOM 0 HB3 LYS A 40 2.187 9.822 -11.367 1.00 2.93 H new ATOM 0 HG2 LYS A 40 3.158 11.798 -10.560 1.00 3.39 H new ATOM 0 HG3 LYS A 40 4.428 10.954 -9.696 1.00 3.39 H new ATOM 0 HD2 LYS A 40 5.620 10.456 -11.780 1.00 4.45 H new ATOM 0 HD3 LYS A 40 4.281 11.040 -12.749 1.00 4.45 H new ATOM 0 HE2 LYS A 40 4.632 13.333 -12.026 1.00 5.50 H new ATOM 0 HE3 LYS A 40 5.740 12.838 -10.761 1.00 5.50 H new ATOM 0 HZ1 LYS A 40 6.913 13.731 -12.653 1.00 6.72 H new ATOM 0 HZ2 LYS A 40 7.295 12.089 -12.454 1.00 6.72 H new ATOM 0 HZ3 LYS A 40 6.221 12.569 -13.679 1.00 6.72 H new ATOM 637 N ARG A 41 2.224 6.724 -10.095 1.00 1.70 N ATOM 638 CA ARG A 41 1.407 5.527 -10.246 1.00 1.38 C ATOM 639 C ARG A 41 2.258 4.318 -9.838 1.00 1.13 C ATOM 640 O ARG A 41 3.289 4.088 -10.468 1.00 1.53 O ATOM 641 CB ARG A 41 0.925 5.389 -11.705 1.00 1.60 C ATOM 642 CG ARG A 41 -0.568 5.032 -11.774 1.00 1.42 C ATOM 643 CD ARG A 41 -1.443 6.294 -11.779 1.00 2.84 C ATOM 644 NE ARG A 41 -1.386 6.981 -13.082 1.00 3.69 N ATOM 645 CZ ARG A 41 -2.034 6.592 -14.195 1.00 3.51 C ATOM 646 NH1 ARG A 41 -2.875 5.553 -14.149 1.00 3.18 N ATOM 647 NH2 ARG A 41 -1.830 7.234 -15.351 1.00 4.50 N ATOM 0 H ARG A 41 3.187 6.599 -10.406 1.00 1.70 H new ATOM 0 HA ARG A 41 0.523 5.589 -9.612 1.00 1.38 H new ATOM 0 HB2 ARG A 41 1.102 6.324 -12.237 1.00 1.60 H new ATOM 0 HB3 ARG A 41 1.508 4.619 -12.210 1.00 1.60 H new ATOM 0 HG2 ARG A 41 -0.763 4.448 -12.673 1.00 1.42 H new ATOM 0 HG3 ARG A 41 -0.834 4.406 -10.923 1.00 1.42 H new ATOM 0 HD2 ARG A 41 -2.475 6.025 -11.553 1.00 2.84 H new ATOM 0 HD3 ARG A 41 -1.111 6.972 -10.993 1.00 2.84 H new ATOM 0 HE ARG A 41 -0.808 7.819 -13.145 1.00 3.69 H new ATOM 0 HH11 ARG A 41 -3.025 5.056 -13.271 1.00 3.18 H new ATOM 0 HH12 ARG A 41 -3.367 5.257 -14.992 1.00 3.18 H new ATOM 0 HH21 ARG A 41 -1.182 8.021 -15.390 1.00 4.50 H new ATOM 0 HH22 ARG A 41 -2.323 6.937 -16.193 1.00 4.50 H new ATOM 661 N PRO A 42 1.887 3.557 -8.798 1.00 0.73 N ATOM 662 CA PRO A 42 2.617 2.356 -8.438 1.00 0.86 C ATOM 663 C PRO A 42 2.331 1.236 -9.442 1.00 0.72 C ATOM 664 O PRO A 42 1.179 0.983 -9.784 1.00 0.79 O ATOM 665 CB PRO A 42 2.155 1.984 -7.029 1.00 1.03 C ATOM 666 CG PRO A 42 0.854 2.752 -6.790 1.00 0.90 C ATOM 667 CD PRO A 42 0.787 3.819 -7.885 1.00 0.67 C ATOM 0 HA PRO A 42 3.695 2.516 -8.457 1.00 0.86 H new ATOM 0 HB2 PRO A 42 1.994 0.909 -6.943 1.00 1.03 H new ATOM 0 HB3 PRO A 42 2.908 2.254 -6.288 1.00 1.03 H new ATOM 0 HG2 PRO A 42 -0.007 2.086 -6.841 1.00 0.90 H new ATOM 0 HG3 PRO A 42 0.846 3.208 -5.800 1.00 0.90 H new ATOM 0 HD2 PRO A 42 -0.168 3.775 -8.409 1.00 0.67 H new ATOM 0 HD3 PRO A 42 0.870 4.818 -7.457 1.00 0.67 H new ATOM 675 N ARG A 43 3.374 0.525 -9.883 1.00 0.65 N ATOM 676 CA ARG A 43 3.207 -0.696 -10.669 1.00 0.65 C ATOM 677 C ARG A 43 2.333 -1.691 -9.910 1.00 0.50 C ATOM 678 O ARG A 43 1.448 -2.328 -10.474 1.00 0.54 O ATOM 679 CB ARG A 43 4.582 -1.292 -11.040 1.00 0.84 C ATOM 680 CG ARG A 43 5.428 -1.692 -9.816 1.00 2.66 C ATOM 681 CD ARG A 43 6.878 -2.064 -10.161 1.00 3.61 C ATOM 682 NE ARG A 43 7.019 -3.487 -10.522 1.00 4.06 N ATOM 683 CZ ARG A 43 8.184 -4.161 -10.520 1.00 5.10 C ATOM 684 NH1 ARG A 43 9.332 -3.506 -10.309 1.00 5.79 N ATOM 685 NH2 ARG A 43 8.200 -5.483 -10.722 1.00 5.99 N ATOM 0 H ARG A 43 4.346 0.778 -9.706 1.00 0.65 H new ATOM 0 HA ARG A 43 2.699 -0.458 -11.603 1.00 0.65 H new ATOM 0 HB2 ARG A 43 4.431 -2.169 -11.670 1.00 0.84 H new ATOM 0 HB3 ARG A 43 5.136 -0.565 -11.633 1.00 0.84 H new ATOM 0 HG2 ARG A 43 5.434 -0.866 -9.104 1.00 2.66 H new ATOM 0 HG3 ARG A 43 4.954 -2.538 -9.319 1.00 2.66 H new ATOM 0 HD2 ARG A 43 7.222 -1.445 -10.990 1.00 3.61 H new ATOM 0 HD3 ARG A 43 7.520 -1.842 -9.309 1.00 3.61 H new ATOM 0 HE ARG A 43 6.176 -3.995 -10.791 1.00 4.06 H new ATOM 0 HH11 ARG A 43 9.323 -2.498 -10.150 1.00 5.79 H new ATOM 0 HH12 ARG A 43 10.216 -4.014 -10.307 1.00 5.79 H new ATOM 0 HH21 ARG A 43 7.326 -5.986 -10.879 1.00 5.99 H new ATOM 0 HH22 ARG A 43 9.086 -5.989 -10.719 1.00 5.99 H new ATOM 699 N PHE A 44 2.563 -1.776 -8.603 1.00 0.45 N ATOM 700 CA PHE A 44 1.912 -2.716 -7.718 1.00 0.41 C ATOM 701 C PHE A 44 0.560 -2.192 -7.228 1.00 0.46 C ATOM 702 O PHE A 44 0.163 -2.500 -6.109 1.00 0.50 O ATOM 703 CB PHE A 44 2.885 -3.043 -6.572 1.00 0.49 C ATOM 704 CG PHE A 44 3.668 -1.878 -5.999 1.00 0.38 C ATOM 705 CD1 PHE A 44 3.039 -0.941 -5.161 1.00 1.88 C ATOM 706 CD2 PHE A 44 5.030 -1.727 -6.319 1.00 1.76 C ATOM 707 CE1 PHE A 44 3.758 0.169 -4.687 1.00 1.78 C ATOM 708 CE2 PHE A 44 5.734 -0.591 -5.885 1.00 1.95 C ATOM 709 CZ PHE A 44 5.098 0.358 -5.066 1.00 0.68 C ATOM 0 H PHE A 44 3.229 -1.171 -8.123 1.00 0.45 H new ATOM 0 HA PHE A 44 1.677 -3.636 -8.253 1.00 0.41 H new ATOM 0 HB2 PHE A 44 2.318 -3.504 -5.763 1.00 0.49 H new ATOM 0 HB3 PHE A 44 3.595 -3.789 -6.929 1.00 0.49 H new ATOM 0 HD1 PHE A 44 2.004 -1.074 -4.882 1.00 1.88 H new ATOM 0 HD2 PHE A 44 5.535 -2.485 -6.899 1.00 1.76 H new ATOM 0 HE1 PHE A 44 3.279 0.879 -4.029 1.00 1.78 H new ATOM 0 HE2 PHE A 44 6.763 -0.447 -6.180 1.00 1.95 H new ATOM 0 HZ PHE A 44 5.638 1.230 -4.729 1.00 0.68 H new ATOM 719 N LEU A 45 -0.191 -1.448 -8.050 1.00 0.63 N ATOM 720 CA LEU A 45 -1.576 -1.121 -7.699 1.00 0.85 C ATOM 721 C LEU A 45 -2.398 -2.367 -7.313 1.00 0.71 C ATOM 722 O LEU A 45 -2.928 -2.406 -6.199 1.00 0.67 O ATOM 723 CB LEU A 45 -2.282 -0.309 -8.804 1.00 1.22 C ATOM 724 CG LEU A 45 -2.028 1.204 -8.733 1.00 1.50 C ATOM 725 CD1 LEU A 45 -2.522 1.866 -10.023 1.00 3.17 C ATOM 726 CD2 LEU A 45 -2.720 1.887 -7.543 1.00 1.32 C ATOM 0 H LEU A 45 0.128 -1.069 -8.942 1.00 0.63 H new ATOM 0 HA LEU A 45 -1.518 -0.488 -6.814 1.00 0.85 H new ATOM 0 HB2 LEU A 45 -1.952 -0.676 -9.776 1.00 1.22 H new ATOM 0 HB3 LEU A 45 -3.355 -0.489 -8.742 1.00 1.22 H new ATOM 0 HG LEU A 45 -0.953 1.328 -8.602 1.00 1.50 H new ATOM 0 HD11 LEU A 45 -2.342 2.940 -9.973 1.00 3.17 H new ATOM 0 HD12 LEU A 45 -1.986 1.448 -10.875 1.00 3.17 H new ATOM 0 HD13 LEU A 45 -3.590 1.682 -10.140 1.00 3.17 H new ATOM 0 HD21 LEU A 45 -2.497 2.954 -7.556 1.00 1.32 H new ATOM 0 HD22 LEU A 45 -3.798 1.741 -7.616 1.00 1.32 H new ATOM 0 HD23 LEU A 45 -2.357 1.452 -6.612 1.00 1.32 H new ATOM 738 N PRO A 46 -2.536 -3.383 -8.187 1.00 0.72 N ATOM 739 CA PRO A 46 -3.376 -4.530 -7.884 1.00 0.73 C ATOM 740 C PRO A 46 -2.806 -5.310 -6.701 1.00 0.53 C ATOM 741 O PRO A 46 -3.552 -5.729 -5.825 1.00 0.52 O ATOM 742 CB PRO A 46 -3.453 -5.360 -9.167 1.00 0.92 C ATOM 743 CG PRO A 46 -2.202 -4.966 -9.949 1.00 0.99 C ATOM 744 CD PRO A 46 -1.903 -3.537 -9.492 1.00 0.80 C ATOM 0 HA PRO A 46 -4.381 -4.235 -7.580 1.00 0.73 H new ATOM 0 HB2 PRO A 46 -3.466 -6.428 -8.949 1.00 0.92 H new ATOM 0 HB3 PRO A 46 -4.360 -5.139 -9.730 1.00 0.92 H new ATOM 0 HG2 PRO A 46 -1.370 -5.635 -9.731 1.00 0.99 H new ATOM 0 HG3 PRO A 46 -2.375 -5.012 -11.024 1.00 0.99 H new ATOM 0 HD2 PRO A 46 -0.828 -3.367 -9.425 1.00 0.80 H new ATOM 0 HD3 PRO A 46 -2.297 -2.811 -10.203 1.00 0.80 H new ATOM 752 N GLU A 47 -1.484 -5.480 -6.664 1.00 0.43 N ATOM 753 CA GLU A 47 -0.774 -6.151 -5.588 1.00 0.39 C ATOM 754 C GLU A 47 -1.013 -5.463 -4.231 1.00 0.37 C ATOM 755 O GLU A 47 -1.233 -6.132 -3.226 1.00 0.56 O ATOM 756 CB GLU A 47 0.707 -6.192 -5.965 1.00 0.38 C ATOM 757 CG GLU A 47 0.991 -7.125 -7.151 1.00 0.66 C ATOM 758 CD GLU A 47 2.266 -6.751 -7.904 1.00 1.54 C ATOM 759 OE1 GLU A 47 3.102 -6.031 -7.317 1.00 3.20 O ATOM 760 OE2 GLU A 47 2.360 -7.148 -9.084 1.00 2.01 O ATOM 0 H GLU A 47 -0.866 -5.144 -7.403 1.00 0.43 H new ATOM 0 HA GLU A 47 -1.149 -7.167 -5.466 1.00 0.39 H new ATOM 0 HB2 GLU A 47 1.043 -5.185 -6.212 1.00 0.38 H new ATOM 0 HB3 GLU A 47 1.288 -6.520 -5.103 1.00 0.38 H new ATOM 0 HG2 GLU A 47 1.075 -8.150 -6.790 1.00 0.66 H new ATOM 0 HG3 GLU A 47 0.146 -7.098 -7.839 1.00 0.66 H new ATOM 767 N LEU A 48 -0.976 -4.128 -4.169 1.00 0.40 N ATOM 768 CA LEU A 48 -1.272 -3.397 -2.937 1.00 0.55 C ATOM 769 C LEU A 48 -2.741 -3.631 -2.577 1.00 0.48 C ATOM 770 O LEU A 48 -3.074 -4.007 -1.450 1.00 0.50 O ATOM 771 CB LEU A 48 -0.949 -1.902 -3.131 1.00 0.85 C ATOM 772 CG LEU A 48 -0.809 -1.049 -1.853 1.00 1.01 C ATOM 773 CD1 LEU A 48 -1.846 -1.314 -0.758 1.00 2.43 C ATOM 774 CD2 LEU A 48 0.580 -1.250 -1.248 1.00 1.63 C ATOM 0 H LEU A 48 -0.743 -3.531 -4.963 1.00 0.40 H new ATOM 0 HA LEU A 48 -0.655 -3.754 -2.112 1.00 0.55 H new ATOM 0 HB2 LEU A 48 -0.019 -1.826 -3.694 1.00 0.85 H new ATOM 0 HB3 LEU A 48 -1.732 -1.463 -3.749 1.00 0.85 H new ATOM 0 HG LEU A 48 -0.977 -0.026 -2.190 1.00 1.01 H new ATOM 0 HD11 LEU A 48 -1.652 -0.660 0.092 1.00 2.43 H new ATOM 0 HD12 LEU A 48 -2.845 -1.117 -1.147 1.00 2.43 H new ATOM 0 HD13 LEU A 48 -1.780 -2.354 -0.438 1.00 2.43 H new ATOM 0 HD21 LEU A 48 0.675 -0.646 -0.346 1.00 1.63 H new ATOM 0 HD22 LEU A 48 0.719 -2.302 -0.997 1.00 1.63 H new ATOM 0 HD23 LEU A 48 1.339 -0.946 -1.969 1.00 1.63 H new ATOM 786 N ALA A 49 -3.625 -3.406 -3.554 1.00 0.51 N ATOM 787 CA ALA A 49 -5.057 -3.559 -3.373 1.00 0.61 C ATOM 788 C ALA A 49 -5.387 -4.940 -2.800 1.00 0.54 C ATOM 789 O ALA A 49 -6.127 -5.037 -1.822 1.00 0.59 O ATOM 790 CB ALA A 49 -5.763 -3.287 -4.702 1.00 0.72 C ATOM 0 H ALA A 49 -3.358 -3.112 -4.493 1.00 0.51 H new ATOM 0 HA ALA A 49 -5.420 -2.833 -2.646 1.00 0.61 H new ATOM 0 HB1 ALA A 49 -6.839 -3.401 -4.572 1.00 0.72 H new ATOM 0 HB2 ALA A 49 -5.542 -2.271 -5.030 1.00 0.72 H new ATOM 0 HB3 ALA A 49 -5.411 -3.995 -5.452 1.00 0.72 H new ATOM 796 N SER A 50 -4.805 -6.001 -3.364 1.00 0.52 N ATOM 797 CA SER A 50 -4.985 -7.362 -2.885 1.00 0.62 C ATOM 798 C SER A 50 -4.345 -7.544 -1.508 1.00 0.59 C ATOM 799 O SER A 50 -4.976 -8.106 -0.617 1.00 0.67 O ATOM 800 CB SER A 50 -4.435 -8.356 -3.911 1.00 0.78 C ATOM 801 OG SER A 50 -3.044 -8.182 -4.065 1.00 2.25 O ATOM 0 H SER A 50 -4.190 -5.932 -4.175 1.00 0.52 H new ATOM 0 HA SER A 50 -6.050 -7.560 -2.768 1.00 0.62 H new ATOM 0 HB2 SER A 50 -4.647 -9.376 -3.589 1.00 0.78 H new ATOM 0 HB3 SER A 50 -4.934 -8.213 -4.869 1.00 0.78 H new ATOM 0 HG SER A 50 -2.705 -8.825 -4.723 1.00 2.25 H new ATOM 807 N ALA A 51 -3.107 -7.068 -1.323 1.00 0.59 N ATOM 808 CA ALA A 51 -2.386 -7.171 -0.058 1.00 0.75 C ATOM 809 C ALA A 51 -3.234 -6.667 1.111 1.00 0.69 C ATOM 810 O ALA A 51 -3.316 -7.342 2.136 1.00 0.77 O ATOM 811 CB ALA A 51 -1.048 -6.427 -0.124 1.00 0.93 C ATOM 0 H ALA A 51 -2.577 -6.597 -2.057 1.00 0.59 H new ATOM 0 HA ALA A 51 -2.177 -8.227 0.115 1.00 0.75 H new ATOM 0 HB1 ALA A 51 -0.532 -6.520 0.832 1.00 0.93 H new ATOM 0 HB2 ALA A 51 -0.431 -6.857 -0.913 1.00 0.93 H new ATOM 0 HB3 ALA A 51 -1.228 -5.373 -0.338 1.00 0.93 H new ATOM 817 N LEU A 52 -3.861 -5.492 0.966 1.00 0.65 N ATOM 818 CA LEU A 52 -4.787 -4.996 1.984 1.00 0.71 C ATOM 819 C LEU A 52 -6.176 -5.634 1.877 1.00 0.65 C ATOM 820 O LEU A 52 -6.869 -5.752 2.886 1.00 0.82 O ATOM 821 CB LEU A 52 -4.906 -3.460 1.951 1.00 0.87 C ATOM 822 CG LEU A 52 -4.130 -2.698 3.041 1.00 1.43 C ATOM 823 CD1 LEU A 52 -4.154 -3.387 4.410 1.00 2.74 C ATOM 824 CD2 LEU A 52 -2.680 -2.425 2.679 1.00 1.32 C ATOM 0 H LEU A 52 -3.744 -4.876 0.162 1.00 0.65 H new ATOM 0 HA LEU A 52 -4.360 -5.290 2.943 1.00 0.71 H new ATOM 0 HB2 LEU A 52 -4.563 -3.110 0.977 1.00 0.87 H new ATOM 0 HB3 LEU A 52 -5.960 -3.196 2.032 1.00 0.87 H new ATOM 0 HG LEU A 52 -4.668 -1.752 3.107 1.00 1.43 H new ATOM 0 HD11 LEU A 52 -3.587 -2.793 5.126 1.00 2.74 H new ATOM 0 HD12 LEU A 52 -5.185 -3.481 4.752 1.00 2.74 H new ATOM 0 HD13 LEU A 52 -3.707 -4.378 4.327 1.00 2.74 H new ATOM 0 HD21 LEU A 52 -2.197 -1.885 3.494 1.00 1.32 H new ATOM 0 HD22 LEU A 52 -2.162 -3.370 2.512 1.00 1.32 H new ATOM 0 HD23 LEU A 52 -2.639 -1.824 1.771 1.00 1.32 H new ATOM 836 N GLY A 53 -6.612 -5.983 0.669 1.00 0.56 N ATOM 837 CA GLY A 53 -7.958 -6.466 0.407 1.00 0.65 C ATOM 838 C GLY A 53 -8.926 -5.290 0.298 1.00 0.71 C ATOM 839 O GLY A 53 -9.974 -5.279 0.941 1.00 1.04 O ATOM 0 H GLY A 53 -6.028 -5.936 -0.166 1.00 0.56 H new ATOM 0 HA2 GLY A 53 -7.972 -7.045 -0.516 1.00 0.65 H new ATOM 0 HA3 GLY A 53 -8.275 -7.135 1.207 1.00 0.65 H new ATOM 843 N VAL A 54 -8.572 -4.302 -0.528 1.00 0.51 N ATOM 844 CA VAL A 54 -9.426 -3.184 -0.920 1.00 0.60 C ATOM 845 C VAL A 54 -9.403 -3.087 -2.448 1.00 0.55 C ATOM 846 O VAL A 54 -8.678 -3.834 -3.101 1.00 0.52 O ATOM 847 CB VAL A 54 -8.959 -1.873 -0.258 1.00 0.69 C ATOM 848 CG1 VAL A 54 -9.272 -1.868 1.242 1.00 0.92 C ATOM 849 CG2 VAL A 54 -7.463 -1.618 -0.485 1.00 0.67 C ATOM 0 H VAL A 54 -7.647 -4.260 -0.957 1.00 0.51 H new ATOM 0 HA VAL A 54 -10.448 -3.352 -0.580 1.00 0.60 H new ATOM 0 HB VAL A 54 -9.514 -1.065 -0.734 1.00 0.69 H new ATOM 0 HG11 VAL A 54 -8.931 -0.931 1.682 1.00 0.92 H new ATOM 0 HG12 VAL A 54 -10.347 -1.968 1.390 1.00 0.92 H new ATOM 0 HG13 VAL A 54 -8.761 -2.702 1.723 1.00 0.92 H new ATOM 0 HG21 VAL A 54 -7.176 -0.684 -0.002 1.00 0.67 H new ATOM 0 HG22 VAL A 54 -6.885 -2.439 -0.060 1.00 0.67 H new ATOM 0 HG23 VAL A 54 -7.264 -1.550 -1.554 1.00 0.67 H new ATOM 859 N SER A 55 -10.189 -2.177 -3.027 1.00 0.62 N ATOM 860 CA SER A 55 -10.243 -1.959 -4.461 1.00 0.62 C ATOM 861 C SER A 55 -9.195 -0.922 -4.885 1.00 0.56 C ATOM 862 O SER A 55 -8.922 0.041 -4.166 1.00 0.59 O ATOM 863 CB SER A 55 -11.664 -1.503 -4.806 1.00 0.75 C ATOM 864 OG SER A 55 -12.093 -0.545 -3.854 1.00 0.89 O ATOM 0 H SER A 55 -10.812 -1.566 -2.499 1.00 0.62 H new ATOM 0 HA SER A 55 -10.012 -2.876 -5.003 1.00 0.62 H new ATOM 0 HB2 SER A 55 -11.687 -1.073 -5.807 1.00 0.75 H new ATOM 0 HB3 SER A 55 -12.341 -2.357 -4.810 1.00 0.75 H new ATOM 0 HG SER A 55 -13.001 -0.250 -4.073 1.00 0.89 H new ATOM 870 N VAL A 56 -8.638 -1.086 -6.089 1.00 0.54 N ATOM 871 CA VAL A 56 -7.743 -0.105 -6.700 1.00 0.52 C ATOM 872 C VAL A 56 -8.414 1.272 -6.709 1.00 0.60 C ATOM 873 O VAL A 56 -7.781 2.275 -6.391 1.00 0.64 O ATOM 874 CB VAL A 56 -7.386 -0.558 -8.126 1.00 0.53 C ATOM 875 CG1 VAL A 56 -6.452 0.461 -8.785 1.00 0.63 C ATOM 876 CG2 VAL A 56 -6.721 -1.946 -8.138 1.00 0.73 C ATOM 0 H VAL A 56 -8.798 -1.910 -6.669 1.00 0.54 H new ATOM 0 HA VAL A 56 -6.823 -0.030 -6.121 1.00 0.52 H new ATOM 0 HB VAL A 56 -8.317 -0.625 -8.688 1.00 0.53 H new ATOM 0 HG11 VAL A 56 -6.206 0.130 -9.794 1.00 0.63 H new ATOM 0 HG12 VAL A 56 -6.947 1.431 -8.832 1.00 0.63 H new ATOM 0 HG13 VAL A 56 -5.537 0.548 -8.199 1.00 0.63 H new ATOM 0 HG21 VAL A 56 -6.485 -2.228 -9.164 1.00 0.73 H new ATOM 0 HG22 VAL A 56 -5.803 -1.915 -7.550 1.00 0.73 H new ATOM 0 HG23 VAL A 56 -7.403 -2.680 -7.708 1.00 0.73 H new ATOM 886 N ASP A 57 -9.705 1.311 -7.048 1.00 0.70 N ATOM 887 CA ASP A 57 -10.504 2.530 -7.021 1.00 0.80 C ATOM 888 C ASP A 57 -10.363 3.248 -5.681 1.00 0.78 C ATOM 889 O ASP A 57 -10.246 4.471 -5.624 1.00 0.91 O ATOM 890 CB ASP A 57 -11.982 2.196 -7.281 1.00 0.91 C ATOM 891 CG ASP A 57 -12.546 3.050 -8.406 1.00 1.92 C ATOM 892 OD1 ASP A 57 -12.336 4.282 -8.338 1.00 3.28 O ATOM 893 OD2 ASP A 57 -13.168 2.447 -9.306 1.00 3.09 O ATOM 0 H ASP A 57 -10.226 0.488 -7.351 1.00 0.70 H new ATOM 0 HA ASP A 57 -10.139 3.193 -7.805 1.00 0.80 H new ATOM 0 HB2 ASP A 57 -12.080 1.141 -7.537 1.00 0.91 H new ATOM 0 HB3 ASP A 57 -12.560 2.359 -6.372 1.00 0.91 H new ATOM 898 N TRP A 58 -10.364 2.478 -4.589 1.00 0.70 N ATOM 899 CA TRP A 58 -10.206 3.027 -3.257 1.00 0.73 C ATOM 900 C TRP A 58 -8.747 3.398 -3.010 1.00 0.73 C ATOM 901 O TRP A 58 -8.465 4.411 -2.388 1.00 0.85 O ATOM 902 CB TRP A 58 -10.729 2.062 -2.196 1.00 0.76 C ATOM 903 CG TRP A 58 -10.779 2.657 -0.825 1.00 0.88 C ATOM 904 CD1 TRP A 58 -11.770 3.444 -0.351 1.00 1.09 C ATOM 905 CD2 TRP A 58 -9.789 2.572 0.244 1.00 0.90 C ATOM 906 NE1 TRP A 58 -11.486 3.813 0.945 1.00 1.22 N ATOM 907 CE2 TRP A 58 -10.290 3.277 1.379 1.00 1.12 C ATOM 908 CE3 TRP A 58 -8.515 1.976 0.367 1.00 0.86 C ATOM 909 CZ2 TRP A 58 -9.596 3.317 2.598 1.00 1.29 C ATOM 910 CZ3 TRP A 58 -7.802 2.028 1.579 1.00 1.07 C ATOM 911 CH2 TRP A 58 -8.365 2.648 2.707 1.00 1.26 C ATOM 0 H TRP A 58 -10.474 1.464 -4.612 1.00 0.70 H new ATOM 0 HA TRP A 58 -10.803 3.936 -3.183 1.00 0.73 H new ATOM 0 HB2 TRP A 58 -11.729 1.732 -2.477 1.00 0.76 H new ATOM 0 HB3 TRP A 58 -10.094 1.176 -2.177 1.00 0.76 H new ATOM 0 HD1 TRP A 58 -12.650 3.738 -0.904 1.00 1.09 H new ATOM 0 HE1 TRP A 58 -12.086 4.409 1.515 1.00 1.22 H new ATOM 0 HE3 TRP A 58 -8.080 1.472 -0.483 1.00 0.86 H new ATOM 0 HZ2 TRP A 58 -10.003 3.855 3.442 1.00 1.29 H new ATOM 0 HZ3 TRP A 58 -6.817 1.589 1.642 1.00 1.07 H new ATOM 0 HH2 TRP A 58 -7.852 2.611 3.657 1.00 1.26 H new ATOM 922 N LEU A 59 -7.787 2.622 -3.501 1.00 0.64 N ATOM 923 CA LEU A 59 -6.405 3.081 -3.446 1.00 0.69 C ATOM 924 C LEU A 59 -6.238 4.455 -4.117 1.00 0.91 C ATOM 925 O LEU A 59 -5.539 5.314 -3.583 1.00 1.20 O ATOM 926 CB LEU A 59 -5.468 2.016 -4.029 1.00 0.62 C ATOM 927 CG LEU A 59 -4.961 1.017 -2.978 1.00 0.70 C ATOM 928 CD1 LEU A 59 -3.998 0.061 -3.680 1.00 0.78 C ATOM 929 CD2 LEU A 59 -4.219 1.686 -1.810 1.00 0.86 C ATOM 0 H LEU A 59 -7.931 1.706 -3.926 1.00 0.64 H new ATOM 0 HA LEU A 59 -6.125 3.223 -2.402 1.00 0.69 H new ATOM 0 HB2 LEU A 59 -5.991 1.472 -4.816 1.00 0.62 H new ATOM 0 HB3 LEU A 59 -4.614 2.508 -4.495 1.00 0.62 H new ATOM 0 HG LEU A 59 -5.827 0.509 -2.554 1.00 0.70 H new ATOM 0 HD11 LEU A 59 -3.617 -0.665 -2.961 1.00 0.78 H new ATOM 0 HD12 LEU A 59 -4.523 -0.462 -4.480 1.00 0.78 H new ATOM 0 HD13 LEU A 59 -3.166 0.626 -4.100 1.00 0.78 H new ATOM 0 HD21 LEU A 59 -3.888 0.924 -1.105 1.00 0.86 H new ATOM 0 HD22 LEU A 59 -3.353 2.228 -2.191 1.00 0.86 H new ATOM 0 HD23 LEU A 59 -4.889 2.382 -1.304 1.00 0.86 H new ATOM 941 N LEU A 60 -6.888 4.681 -5.262 1.00 0.86 N ATOM 942 CA LEU A 60 -6.810 5.943 -5.995 1.00 0.99 C ATOM 943 C LEU A 60 -7.599 7.063 -5.301 1.00 1.13 C ATOM 944 O LEU A 60 -7.024 8.088 -4.939 1.00 1.30 O ATOM 945 CB LEU A 60 -7.278 5.730 -7.439 1.00 0.96 C ATOM 946 CG LEU A 60 -6.342 4.811 -8.247 1.00 1.05 C ATOM 947 CD1 LEU A 60 -6.981 4.531 -9.611 1.00 1.76 C ATOM 948 CD2 LEU A 60 -4.954 5.433 -8.450 1.00 1.22 C ATOM 0 H LEU A 60 -7.487 3.986 -5.708 1.00 0.86 H new ATOM 0 HA LEU A 60 -5.770 6.269 -6.009 1.00 0.99 H new ATOM 0 HB2 LEU A 60 -8.280 5.301 -7.431 1.00 0.96 H new ATOM 0 HB3 LEU A 60 -7.349 6.696 -7.938 1.00 0.96 H new ATOM 0 HG LEU A 60 -6.207 3.887 -7.685 1.00 1.05 H new ATOM 0 HD11 LEU A 60 -6.327 3.881 -10.193 1.00 1.76 H new ATOM 0 HD12 LEU A 60 -7.945 4.042 -9.468 1.00 1.76 H new ATOM 0 HD13 LEU A 60 -7.126 5.470 -10.144 1.00 1.76 H new ATOM 0 HD21 LEU A 60 -4.329 4.749 -9.025 1.00 1.22 H new ATOM 0 HD22 LEU A 60 -5.053 6.375 -8.990 1.00 1.22 H new ATOM 0 HD23 LEU A 60 -4.493 5.618 -7.480 1.00 1.22 H new ATOM 960 N ASN A 61 -8.899 6.861 -5.067 1.00 1.11 N ATOM 961 CA ASN A 61 -9.751 7.834 -4.385 1.00 1.27 C ATOM 962 C ASN A 61 -9.568 7.743 -2.876 1.00 1.03 C ATOM 963 O ASN A 61 -9.079 8.679 -2.243 1.00 1.61 O ATOM 964 CB ASN A 61 -11.229 7.615 -4.732 1.00 2.11 C ATOM 965 CG ASN A 61 -11.554 8.077 -6.144 1.00 2.02 C ATOM 966 OD1 ASN A 61 -11.615 9.276 -6.399 1.00 2.53 O ATOM 967 ND2 ASN A 61 -11.776 7.151 -7.073 1.00 2.02 N ATOM 0 H ASN A 61 -9.391 6.013 -5.348 1.00 1.11 H new ATOM 0 HA ASN A 61 -9.453 8.826 -4.726 1.00 1.27 H new ATOM 0 HB2 ASN A 61 -11.473 6.557 -4.631 1.00 2.11 H new ATOM 0 HB3 ASN A 61 -11.853 8.156 -4.020 1.00 2.11 H new ATOM 0 HD21 ASN A 61 -12.004 7.430 -8.027 1.00 2.02 H new ATOM 0 HD22 ASN A 61 -11.718 6.162 -6.831 1.00 2.02 H new ATOM 974 N GLY A 62 -9.943 6.613 -2.289 1.00 1.00 N ATOM 975 CA GLY A 62 -9.725 6.378 -0.878 1.00 1.38 C ATOM 976 C GLY A 62 -10.741 7.124 -0.046 1.00 1.15 C ATOM 977 O GLY A 62 -10.401 8.044 0.697 1.00 1.91 O ATOM 0 H GLY A 62 -10.402 5.844 -2.777 1.00 1.00 H new ATOM 0 HA2 GLY A 62 -9.790 5.310 -0.668 1.00 1.38 H new ATOM 0 HA3 GLY A 62 -8.719 6.696 -0.603 1.00 1.38 H new