USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=11 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 33 GLN : amide:sc= -0.088 X(o=-0.088,f=0.076) USER MOD Set 1.2: A 39 THR OG1 : rot -170:sc= 0 USER MOD Set 2.1: A 17 GLN : amide:sc=-0.000338 X(o=-0.0028,f=-0.31) USER MOD Set 2.2: A 28 GLN : amide:sc=-0.00244 X(o=-0.0028,f=-0.034) USER MOD Set 3.1: A 26 THR OG1 : rot 100:sc= 1.4 USER MOD Set 3.2: A 27 THR OG1 : rot 180:sc= 0 USER MOD Set 3.3: A 30 SER OG : rot 150:sc= 1.2 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0416 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 84:sc= 1.17 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= 0.814 K(o=0.81,f=-8.6!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 130:sc= 1.19 (180deg=0.833) USER MOD Single : A 29 GLN : amide:sc= -0.34 K(o=-0.34,f=-0.86) USER MOD Single : A 36 ASN : amide:sc= -1.15 K(o=-1.1,f=-7.2!) USER MOD Single : A 38 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.141) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot -75:sc= 0.876 USER MOD Single : A 55 SER OG : rot 180:sc= 0.0368 USER MOD Single : A 61 ASN : amide:sc= 1.09 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -2.932 8.668 1.313 1.00 1.24 N ATOM 13 CA ILE A 2 -2.550 7.352 0.805 1.00 1.13 C ATOM 14 C ILE A 2 -1.659 6.644 1.830 1.00 0.86 C ATOM 15 O ILE A 2 -2.009 5.562 2.295 1.00 0.83 O ATOM 16 CB ILE A 2 -1.964 7.450 -0.624 1.00 1.40 C ATOM 17 CG1 ILE A 2 -1.160 6.204 -1.031 1.00 1.86 C ATOM 18 CG2 ILE A 2 -1.114 8.707 -0.866 1.00 2.46 C ATOM 19 CD1 ILE A 2 -2.056 4.972 -1.129 1.00 3.23 C ATOM 0 HA ILE A 2 -3.430 6.720 0.687 1.00 1.13 H new ATOM 0 HB ILE A 2 -2.847 7.520 -1.259 1.00 1.40 H new ATOM 0 HG12 ILE A 2 -0.674 6.380 -1.991 1.00 1.86 H new ATOM 0 HG13 ILE A 2 -0.370 6.024 -0.302 1.00 1.86 H new ATOM 0 HG21 ILE A 2 -0.740 8.702 -1.890 1.00 2.46 H new ATOM 0 HG22 ILE A 2 -1.725 9.596 -0.708 1.00 2.46 H new ATOM 0 HG23 ILE A 2 -0.273 8.717 -0.172 1.00 2.46 H new ATOM 0 HD11 ILE A 2 -1.457 4.109 -1.419 1.00 3.23 H new ATOM 0 HD12 ILE A 2 -2.521 4.783 -0.162 1.00 3.23 H new ATOM 0 HD13 ILE A 2 -2.830 5.144 -1.877 1.00 3.23 H new ATOM 31 N SER A 3 -0.575 7.304 2.247 1.00 0.75 N ATOM 32 CA SER A 3 0.290 6.852 3.331 1.00 0.59 C ATOM 33 C SER A 3 -0.530 6.329 4.511 1.00 0.50 C ATOM 34 O SER A 3 -0.421 5.167 4.904 1.00 0.54 O ATOM 35 CB SER A 3 1.199 8.016 3.751 1.00 0.76 C ATOM 36 OG SER A 3 1.843 7.736 4.976 1.00 1.52 O ATOM 0 H SER A 3 -0.272 8.184 1.830 1.00 0.75 H new ATOM 0 HA SER A 3 0.905 6.021 2.985 1.00 0.59 H new ATOM 0 HB2 SER A 3 1.945 8.198 2.977 1.00 0.76 H new ATOM 0 HB3 SER A 3 0.609 8.928 3.846 1.00 0.76 H new ATOM 0 HG SER A 3 2.418 8.490 5.223 1.00 1.52 H new ATOM 42 N SER A 4 -1.395 7.186 5.064 1.00 0.57 N ATOM 43 CA SER A 4 -2.201 6.819 6.210 1.00 0.74 C ATOM 44 C SER A 4 -3.120 5.647 5.879 1.00 0.72 C ATOM 45 O SER A 4 -3.330 4.808 6.739 1.00 0.75 O ATOM 46 CB SER A 4 -2.977 8.028 6.737 1.00 0.98 C ATOM 47 OG SER A 4 -3.750 8.607 5.706 1.00 1.65 O ATOM 0 H SER A 4 -1.548 8.137 4.729 1.00 0.57 H new ATOM 0 HA SER A 4 -1.536 6.488 7.008 1.00 0.74 H new ATOM 0 HB2 SER A 4 -3.626 7.722 7.558 1.00 0.98 H new ATOM 0 HB3 SER A 4 -2.283 8.767 7.138 1.00 0.98 H new ATOM 0 HG SER A 4 -4.242 9.378 6.059 1.00 1.65 H new ATOM 53 N ARG A 5 -3.684 5.574 4.670 1.00 0.74 N ATOM 54 CA ARG A 5 -4.519 4.440 4.304 1.00 0.82 C ATOM 55 C ARG A 5 -3.703 3.159 4.365 1.00 0.67 C ATOM 56 O ARG A 5 -4.036 2.258 5.128 1.00 0.73 O ATOM 57 CB ARG A 5 -5.116 4.619 2.910 1.00 0.96 C ATOM 58 CG ARG A 5 -6.288 5.596 2.932 1.00 1.42 C ATOM 59 CD ARG A 5 -6.804 5.820 1.508 1.00 1.55 C ATOM 60 NE ARG A 5 -6.071 6.879 0.797 1.00 1.46 N ATOM 61 CZ ARG A 5 -6.338 8.190 0.910 1.00 2.55 C ATOM 62 NH1 ARG A 5 -7.176 8.615 1.864 1.00 3.86 N ATOM 63 NH2 ARG A 5 -5.810 9.061 0.044 1.00 2.94 N ATOM 0 H ARG A 5 -3.577 6.279 3.941 1.00 0.74 H new ATOM 0 HA ARG A 5 -5.343 4.378 5.015 1.00 0.82 H new ATOM 0 HB2 ARG A 5 -4.349 4.983 2.227 1.00 0.96 H new ATOM 0 HB3 ARG A 5 -5.451 3.654 2.528 1.00 0.96 H new ATOM 0 HG2 ARG A 5 -7.088 5.205 3.561 1.00 1.42 H new ATOM 0 HG3 ARG A 5 -5.974 6.544 3.368 1.00 1.42 H new ATOM 0 HD2 ARG A 5 -6.724 4.889 0.947 1.00 1.55 H new ATOM 0 HD3 ARG A 5 -7.862 6.079 1.546 1.00 1.55 H new ATOM 0 HE ARG A 5 -5.310 6.599 0.178 1.00 1.46 H new ATOM 0 HH11 ARG A 5 -7.607 7.944 2.500 1.00 3.86 H new ATOM 0 HH12 ARG A 5 -7.383 9.610 1.955 1.00 3.86 H new ATOM 0 HH21 ARG A 5 -5.202 8.730 -0.705 1.00 2.94 H new ATOM 0 HH22 ARG A 5 -6.015 10.056 0.133 1.00 2.94 H new ATOM 77 N VAL A 6 -2.633 3.092 3.574 1.00 0.57 N ATOM 78 CA VAL A 6 -1.785 1.917 3.502 1.00 0.53 C ATOM 79 C VAL A 6 -1.337 1.513 4.907 1.00 0.50 C ATOM 80 O VAL A 6 -1.550 0.374 5.323 1.00 0.53 O ATOM 81 CB VAL A 6 -0.626 2.177 2.526 1.00 0.60 C ATOM 82 CG1 VAL A 6 0.373 1.023 2.512 1.00 0.70 C ATOM 83 CG2 VAL A 6 -1.179 2.370 1.114 1.00 0.81 C ATOM 0 H VAL A 6 -2.335 3.855 2.967 1.00 0.57 H new ATOM 0 HA VAL A 6 -2.336 1.065 3.104 1.00 0.53 H new ATOM 0 HB VAL A 6 -0.107 3.075 2.861 1.00 0.60 H new ATOM 0 HG11 VAL A 6 1.176 1.246 1.810 1.00 0.70 H new ATOM 0 HG12 VAL A 6 0.790 0.891 3.510 1.00 0.70 H new ATOM 0 HG13 VAL A 6 -0.133 0.107 2.206 1.00 0.70 H new ATOM 0 HG21 VAL A 6 -0.356 2.554 0.423 1.00 0.81 H new ATOM 0 HG22 VAL A 6 -1.716 1.472 0.808 1.00 0.81 H new ATOM 0 HG23 VAL A 6 -1.860 3.221 1.103 1.00 0.81 H new ATOM 93 N LYS A 7 -0.761 2.454 5.654 1.00 0.50 N ATOM 94 CA LYS A 7 -0.262 2.205 6.996 1.00 0.61 C ATOM 95 C LYS A 7 -1.384 1.788 7.961 1.00 0.68 C ATOM 96 O LYS A 7 -1.269 0.754 8.615 1.00 0.73 O ATOM 97 CB LYS A 7 0.520 3.435 7.476 1.00 0.74 C ATOM 98 CG LYS A 7 1.570 3.074 8.537 1.00 1.16 C ATOM 99 CD LYS A 7 1.831 4.259 9.474 1.00 1.41 C ATOM 100 CE LYS A 7 0.747 4.317 10.561 1.00 2.00 C ATOM 101 NZ LYS A 7 0.885 5.500 11.431 1.00 2.74 N ATOM 0 H LYS A 7 -0.629 3.415 5.339 1.00 0.50 H new ATOM 0 HA LYS A 7 0.420 1.355 6.975 1.00 0.61 H new ATOM 0 HB2 LYS A 7 1.012 3.906 6.625 1.00 0.74 H new ATOM 0 HB3 LYS A 7 -0.174 4.167 7.888 1.00 0.74 H new ATOM 0 HG2 LYS A 7 1.228 2.216 9.116 1.00 1.16 H new ATOM 0 HG3 LYS A 7 2.499 2.779 8.049 1.00 1.16 H new ATOM 0 HD2 LYS A 7 2.814 4.160 9.934 1.00 1.41 H new ATOM 0 HD3 LYS A 7 1.837 5.189 8.905 1.00 1.41 H new ATOM 0 HE2 LYS A 7 -0.236 4.329 10.090 1.00 2.00 H new ATOM 0 HE3 LYS A 7 0.798 3.414 11.169 1.00 2.00 H new ATOM 0 HZ1 LYS A 7 0.131 5.494 12.147 1.00 2.74 H new ATOM 0 HZ2 LYS A 7 1.811 5.478 11.903 1.00 2.74 H new ATOM 0 HZ3 LYS A 7 0.810 6.364 10.857 1.00 2.74 H new ATOM 115 N SER A 8 -2.463 2.570 8.070 1.00 0.74 N ATOM 116 CA SER A 8 -3.578 2.264 8.969 1.00 0.91 C ATOM 117 C SER A 8 -4.162 0.891 8.661 1.00 0.75 C ATOM 118 O SER A 8 -4.431 0.101 9.564 1.00 0.75 O ATOM 119 CB SER A 8 -4.706 3.297 8.870 1.00 1.11 C ATOM 120 OG SER A 8 -4.246 4.580 9.234 1.00 2.09 O ATOM 0 H SER A 8 -2.587 3.431 7.538 1.00 0.74 H new ATOM 0 HA SER A 8 -3.168 2.285 9.979 1.00 0.91 H new ATOM 0 HB2 SER A 8 -5.095 3.321 7.852 1.00 1.11 H new ATOM 0 HB3 SER A 8 -5.531 3.004 9.519 1.00 1.11 H new ATOM 0 HG SER A 8 -3.819 5.006 8.462 1.00 2.09 H new ATOM 126 N LYS A 9 -4.378 0.614 7.375 1.00 0.63 N ATOM 127 CA LYS A 9 -4.896 -0.668 6.949 1.00 0.54 C ATOM 128 C LYS A 9 -3.934 -1.762 7.426 1.00 0.44 C ATOM 129 O LYS A 9 -4.371 -2.740 8.028 1.00 0.48 O ATOM 130 CB LYS A 9 -5.114 -0.654 5.429 1.00 0.60 C ATOM 131 CG LYS A 9 -6.197 -1.650 4.994 1.00 0.69 C ATOM 132 CD LYS A 9 -7.598 -1.055 5.206 1.00 1.44 C ATOM 133 CE LYS A 9 -8.531 -2.046 5.910 1.00 1.60 C ATOM 134 NZ LYS A 9 -9.796 -1.399 6.312 1.00 3.04 N ATOM 0 H LYS A 9 -4.199 1.269 6.614 1.00 0.63 H new ATOM 0 HA LYS A 9 -5.869 -0.877 7.392 1.00 0.54 H new ATOM 0 HB2 LYS A 9 -5.397 0.350 5.113 1.00 0.60 H new ATOM 0 HB3 LYS A 9 -4.177 -0.895 4.926 1.00 0.60 H new ATOM 0 HG2 LYS A 9 -6.061 -1.907 3.944 1.00 0.69 H new ATOM 0 HG3 LYS A 9 -6.099 -2.574 5.564 1.00 0.69 H new ATOM 0 HD2 LYS A 9 -7.521 -0.143 5.798 1.00 1.44 H new ATOM 0 HD3 LYS A 9 -8.024 -0.774 4.243 1.00 1.44 H new ATOM 0 HE2 LYS A 9 -8.744 -2.884 5.246 1.00 1.60 H new ATOM 0 HE3 LYS A 9 -8.034 -2.455 6.789 1.00 1.60 H new ATOM 0 HZ1 LYS A 9 -10.407 -2.095 6.786 1.00 3.04 H new ATOM 0 HZ2 LYS A 9 -9.593 -0.615 6.965 1.00 3.04 H new ATOM 0 HZ3 LYS A 9 -10.281 -1.031 5.469 1.00 3.04 H new ATOM 148 N ARG A 10 -2.626 -1.562 7.213 1.00 0.41 N ATOM 149 CA ARG A 10 -1.574 -2.462 7.679 1.00 0.47 C ATOM 150 C ARG A 10 -1.711 -2.744 9.175 1.00 0.53 C ATOM 151 O ARG A 10 -1.616 -3.889 9.617 1.00 0.56 O ATOM 152 CB ARG A 10 -0.189 -1.847 7.427 1.00 0.56 C ATOM 153 CG ARG A 10 0.738 -2.851 6.755 1.00 1.09 C ATOM 154 CD ARG A 10 2.195 -2.412 6.846 1.00 0.99 C ATOM 155 NE ARG A 10 2.434 -0.980 6.620 1.00 0.95 N ATOM 156 CZ ARG A 10 2.353 -0.325 5.454 1.00 2.19 C ATOM 157 NH1 ARG A 10 2.087 -1.001 4.335 1.00 3.55 N ATOM 158 NH2 ARG A 10 2.580 0.992 5.431 1.00 2.26 N ATOM 0 H ARG A 10 -2.268 -0.755 6.703 1.00 0.41 H new ATOM 0 HA ARG A 10 -1.677 -3.394 7.124 1.00 0.47 H new ATOM 0 HB2 ARG A 10 -0.289 -0.962 6.799 1.00 0.56 H new ATOM 0 HB3 ARG A 10 0.246 -1.521 8.372 1.00 0.56 H new ATOM 0 HG2 ARG A 10 0.621 -3.827 7.225 1.00 1.09 H new ATOM 0 HG3 ARG A 10 0.456 -2.965 5.708 1.00 1.09 H new ATOM 0 HD2 ARG A 10 2.576 -2.676 7.833 1.00 0.99 H new ATOM 0 HD3 ARG A 10 2.775 -2.980 6.118 1.00 0.99 H new ATOM 0 HE ARG A 10 2.689 -0.426 7.438 1.00 0.95 H new ATOM 0 HH11 ARG A 10 1.947 -2.011 4.370 1.00 3.55 H new ATOM 0 HH12 ARG A 10 2.024 -0.508 3.444 1.00 3.55 H new ATOM 0 HH21 ARG A 10 2.811 1.485 6.294 1.00 2.26 H new ATOM 0 HH22 ARG A 10 2.522 1.504 4.551 1.00 2.26 H new ATOM 172 N ILE A 11 -1.912 -1.674 9.945 1.00 0.62 N ATOM 173 CA ILE A 11 -2.133 -1.744 11.377 1.00 0.74 C ATOM 174 C ILE A 11 -3.325 -2.653 11.662 1.00 0.72 C ATOM 175 O ILE A 11 -3.197 -3.613 12.413 1.00 0.76 O ATOM 176 CB ILE A 11 -2.291 -0.322 11.962 1.00 0.87 C ATOM 177 CG1 ILE A 11 -0.971 0.149 12.583 1.00 1.14 C ATOM 178 CG2 ILE A 11 -3.412 -0.189 13.007 1.00 0.88 C ATOM 179 CD1 ILE A 11 0.012 0.658 11.528 1.00 1.23 C ATOM 0 H ILE A 11 -1.925 -0.722 9.579 1.00 0.62 H new ATOM 0 HA ILE A 11 -1.269 -2.184 11.875 1.00 0.74 H new ATOM 0 HB ILE A 11 -2.572 0.307 11.118 1.00 0.87 H new ATOM 0 HG12 ILE A 11 -1.172 0.942 13.303 1.00 1.14 H new ATOM 0 HG13 ILE A 11 -0.516 -0.674 13.134 1.00 1.14 H new ATOM 0 HG21 ILE A 11 -3.455 0.839 13.366 1.00 0.88 H new ATOM 0 HG22 ILE A 11 -4.366 -0.455 12.553 1.00 0.88 H new ATOM 0 HG23 ILE A 11 -3.210 -0.857 13.844 1.00 0.88 H new ATOM 0 HD11 ILE A 11 0.933 0.981 12.014 1.00 1.23 H new ATOM 0 HD12 ILE A 11 0.236 -0.142 10.823 1.00 1.23 H new ATOM 0 HD13 ILE A 11 -0.431 1.499 10.994 1.00 1.23 H new ATOM 191 N GLN A 12 -4.481 -2.356 11.064 1.00 0.69 N ATOM 192 CA GLN A 12 -5.699 -3.112 11.342 1.00 0.76 C ATOM 193 C GLN A 12 -5.534 -4.590 10.955 1.00 0.63 C ATOM 194 O GLN A 12 -6.010 -5.478 11.654 1.00 0.72 O ATOM 195 CB GLN A 12 -6.918 -2.471 10.654 1.00 0.88 C ATOM 196 CG GLN A 12 -8.111 -2.347 11.621 1.00 2.18 C ATOM 197 CD GLN A 12 -9.415 -2.844 11.010 1.00 2.25 C ATOM 198 OE1 GLN A 12 -9.990 -3.825 11.462 1.00 3.58 O ATOM 199 NE2 GLN A 12 -9.907 -2.165 9.978 1.00 2.17 N ATOM 0 H GLN A 12 -4.597 -1.601 10.388 1.00 0.69 H new ATOM 0 HA GLN A 12 -5.880 -3.079 12.416 1.00 0.76 H new ATOM 0 HB2 GLN A 12 -6.648 -1.484 10.279 1.00 0.88 H new ATOM 0 HB3 GLN A 12 -7.208 -3.071 9.792 1.00 0.88 H new ATOM 0 HG2 GLN A 12 -7.900 -2.914 12.527 1.00 2.18 H new ATOM 0 HG3 GLN A 12 -8.227 -1.304 11.917 1.00 2.18 H new ATOM 0 HE21 GLN A 12 -9.409 -1.350 9.619 1.00 2.17 H new ATOM 0 HE22 GLN A 12 -10.783 -2.459 9.545 1.00 2.17 H new ATOM 208 N LEU A 13 -4.836 -4.842 9.845 1.00 0.48 N ATOM 209 CA LEU A 13 -4.409 -6.170 9.421 1.00 0.49 C ATOM 210 C LEU A 13 -3.450 -6.812 10.431 1.00 0.54 C ATOM 211 O LEU A 13 -3.491 -8.025 10.625 1.00 0.67 O ATOM 212 CB LEU A 13 -3.739 -6.055 8.047 1.00 0.49 C ATOM 213 CG LEU A 13 -4.776 -6.090 6.915 1.00 0.69 C ATOM 214 CD1 LEU A 13 -4.268 -5.254 5.742 1.00 2.23 C ATOM 215 CD2 LEU A 13 -5.055 -7.527 6.442 1.00 1.65 C ATOM 0 H LEU A 13 -4.546 -4.105 9.202 1.00 0.48 H new ATOM 0 HA LEU A 13 -5.285 -6.816 9.361 1.00 0.49 H new ATOM 0 HB2 LEU A 13 -3.171 -5.126 7.994 1.00 0.49 H new ATOM 0 HB3 LEU A 13 -3.028 -6.871 7.917 1.00 0.49 H new ATOM 0 HG LEU A 13 -5.710 -5.679 7.297 1.00 0.69 H new ATOM 0 HD11 LEU A 13 -5.001 -5.276 4.935 1.00 2.23 H new ATOM 0 HD12 LEU A 13 -4.117 -4.225 6.067 1.00 2.23 H new ATOM 0 HD13 LEU A 13 -3.323 -5.664 5.385 1.00 2.23 H new ATOM 0 HD21 LEU A 13 -5.794 -7.509 5.641 1.00 1.65 H new ATOM 0 HD22 LEU A 13 -4.132 -7.975 6.075 1.00 1.65 H new ATOM 0 HD23 LEU A 13 -5.438 -8.116 7.275 1.00 1.65 H new ATOM 227 N GLY A 14 -2.577 -6.017 11.049 1.00 0.58 N ATOM 228 CA GLY A 14 -1.622 -6.471 12.049 1.00 0.72 C ATOM 229 C GLY A 14 -0.343 -6.961 11.384 1.00 0.71 C ATOM 230 O GLY A 14 0.182 -8.006 11.756 1.00 0.91 O ATOM 0 H GLY A 14 -2.516 -5.016 10.861 1.00 0.58 H new ATOM 0 HA2 GLY A 14 -1.392 -5.657 12.736 1.00 0.72 H new ATOM 0 HA3 GLY A 14 -2.061 -7.274 12.641 1.00 0.72 H new ATOM 234 N LEU A 15 0.149 -6.209 10.394 1.00 0.58 N ATOM 235 CA LEU A 15 1.341 -6.555 9.628 1.00 0.58 C ATOM 236 C LEU A 15 2.215 -5.307 9.517 1.00 0.56 C ATOM 237 O LEU A 15 1.690 -4.193 9.535 1.00 0.72 O ATOM 238 CB LEU A 15 0.921 -7.044 8.234 1.00 0.53 C ATOM 239 CG LEU A 15 0.067 -8.326 8.266 1.00 0.62 C ATOM 240 CD1 LEU A 15 -0.671 -8.518 6.935 1.00 0.74 C ATOM 241 CD2 LEU A 15 0.895 -9.578 8.566 1.00 0.96 C ATOM 0 H LEU A 15 -0.279 -5.331 10.101 1.00 0.58 H new ATOM 0 HA LEU A 15 1.901 -7.350 10.120 1.00 0.58 H new ATOM 0 HB2 LEU A 15 0.359 -6.255 7.734 1.00 0.53 H new ATOM 0 HB3 LEU A 15 1.814 -7.226 7.637 1.00 0.53 H new ATOM 0 HG LEU A 15 -0.651 -8.196 9.076 1.00 0.62 H new ATOM 0 HD11 LEU A 15 -1.268 -9.429 6.978 1.00 0.74 H new ATOM 0 HD12 LEU A 15 -1.324 -7.664 6.755 1.00 0.74 H new ATOM 0 HD13 LEU A 15 0.054 -8.598 6.125 1.00 0.74 H new ATOM 0 HD21 LEU A 15 0.243 -10.451 8.576 1.00 0.96 H new ATOM 0 HD22 LEU A 15 1.657 -9.703 7.797 1.00 0.96 H new ATOM 0 HD23 LEU A 15 1.375 -9.472 9.539 1.00 0.96 H new ATOM 253 N ASN A 16 3.535 -5.474 9.397 1.00 0.53 N ATOM 254 CA ASN A 16 4.460 -4.351 9.202 1.00 0.51 C ATOM 255 C ASN A 16 4.684 -4.087 7.710 1.00 0.41 C ATOM 256 O ASN A 16 4.306 -4.889 6.856 1.00 0.41 O ATOM 257 CB ASN A 16 5.788 -4.555 9.952 1.00 0.53 C ATOM 258 CG ASN A 16 6.575 -5.769 9.478 1.00 0.62 C ATOM 259 OD1 ASN A 16 6.115 -6.509 8.627 1.00 1.51 O ATOM 260 ND2 ASN A 16 7.786 -5.973 9.981 1.00 1.45 N ATOM 0 H ASN A 16 3.992 -6.385 9.432 1.00 0.53 H new ATOM 0 HA ASN A 16 3.996 -3.464 9.635 1.00 0.51 H new ATOM 0 HB2 ASN A 16 6.404 -3.664 9.832 1.00 0.53 H new ATOM 0 HB3 ASN A 16 5.582 -4.659 11.017 1.00 0.53 H new ATOM 0 HD21 ASN A 16 8.348 -6.760 9.655 1.00 1.45 H new ATOM 0 HD22 ASN A 16 8.155 -5.343 10.693 1.00 1.45 H new ATOM 267 N GLN A 17 5.272 -2.927 7.386 1.00 0.35 N ATOM 268 CA GLN A 17 5.602 -2.534 6.014 1.00 0.33 C ATOM 269 C GLN A 17 6.364 -3.655 5.296 1.00 0.31 C ATOM 270 O GLN A 17 6.162 -3.866 4.105 1.00 0.32 O ATOM 271 CB GLN A 17 6.402 -1.224 6.030 1.00 0.39 C ATOM 272 CG GLN A 17 5.551 0.041 6.164 1.00 0.59 C ATOM 273 CD GLN A 17 6.418 1.256 6.481 1.00 1.03 C ATOM 274 OE1 GLN A 17 7.202 1.208 7.421 1.00 2.30 O ATOM 275 NE2 GLN A 17 6.305 2.334 5.712 1.00 0.57 N ATOM 0 H GLN A 17 5.534 -2.228 8.081 1.00 0.35 H new ATOM 0 HA GLN A 17 4.680 -2.365 5.457 1.00 0.33 H new ATOM 0 HB2 GLN A 17 7.112 -1.257 6.856 1.00 0.39 H new ATOM 0 HB3 GLN A 17 6.985 -1.158 5.111 1.00 0.39 H new ATOM 0 HG2 GLN A 17 5.002 0.214 5.238 1.00 0.59 H new ATOM 0 HG3 GLN A 17 4.811 -0.097 6.952 1.00 0.59 H new ATOM 0 HE21 GLN A 17 5.642 2.340 4.937 1.00 0.57 H new ATOM 0 HE22 GLN A 17 6.881 3.155 5.897 1.00 0.57 H new ATOM 284 N ALA A 18 7.211 -4.387 6.024 1.00 0.39 N ATOM 285 CA ALA A 18 7.992 -5.495 5.496 1.00 0.42 C ATOM 286 C ALA A 18 7.107 -6.675 5.065 1.00 0.38 C ATOM 287 O ALA A 18 7.214 -7.168 3.943 1.00 0.39 O ATOM 288 CB ALA A 18 9.020 -5.913 6.550 1.00 0.55 C ATOM 0 H ALA A 18 7.372 -4.218 7.017 1.00 0.39 H new ATOM 0 HA ALA A 18 8.508 -5.168 4.593 1.00 0.42 H new ATOM 0 HB1 ALA A 18 9.614 -6.744 6.169 1.00 0.55 H new ATOM 0 HB2 ALA A 18 9.675 -5.071 6.774 1.00 0.55 H new ATOM 0 HB3 ALA A 18 8.504 -6.223 7.459 1.00 0.55 H new ATOM 294 N GLU A 19 6.220 -7.140 5.946 1.00 0.40 N ATOM 295 CA GLU A 19 5.278 -8.200 5.629 1.00 0.41 C ATOM 296 C GLU A 19 4.367 -7.751 4.504 1.00 0.36 C ATOM 297 O GLU A 19 4.123 -8.517 3.576 1.00 0.39 O ATOM 298 CB GLU A 19 4.422 -8.558 6.839 1.00 0.54 C ATOM 299 CG GLU A 19 5.157 -9.479 7.810 1.00 0.52 C ATOM 300 CD GLU A 19 4.268 -9.749 9.011 1.00 1.59 C ATOM 301 OE1 GLU A 19 4.004 -8.763 9.735 1.00 3.08 O ATOM 302 OE2 GLU A 19 3.832 -10.913 9.141 1.00 2.47 O ATOM 0 H GLU A 19 6.139 -6.788 6.900 1.00 0.40 H new ATOM 0 HA GLU A 19 5.849 -9.079 5.330 1.00 0.41 H new ATOM 0 HB2 GLU A 19 4.128 -7.645 7.358 1.00 0.54 H new ATOM 0 HB3 GLU A 19 3.505 -9.043 6.503 1.00 0.54 H new ATOM 0 HG2 GLU A 19 5.416 -10.416 7.316 1.00 0.52 H new ATOM 0 HG3 GLU A 19 6.092 -9.018 8.130 1.00 0.52 H new ATOM 309 N LEU A 20 3.852 -6.520 4.573 1.00 0.35 N ATOM 310 CA LEU A 20 3.010 -6.040 3.496 1.00 0.40 C ATOM 311 C LEU A 20 3.807 -6.050 2.192 1.00 0.37 C ATOM 312 O LEU A 20 3.317 -6.548 1.189 1.00 0.39 O ATOM 313 CB LEU A 20 2.382 -4.675 3.790 1.00 0.46 C ATOM 314 CG LEU A 20 1.235 -4.467 2.780 1.00 0.71 C ATOM 315 CD1 LEU A 20 -0.135 -4.647 3.435 1.00 1.78 C ATOM 316 CD2 LEU A 20 1.308 -3.134 2.034 1.00 1.05 C ATOM 0 H LEU A 20 4.001 -5.864 5.339 1.00 0.35 H new ATOM 0 HA LEU A 20 2.162 -6.718 3.395 1.00 0.40 H new ATOM 0 HB2 LEU A 20 2.005 -4.638 4.812 1.00 0.46 H new ATOM 0 HB3 LEU A 20 3.125 -3.883 3.696 1.00 0.46 H new ATOM 0 HG LEU A 20 1.367 -5.247 2.030 1.00 0.71 H new ATOM 0 HD11 LEU A 20 -0.917 -4.493 2.691 1.00 1.78 H new ATOM 0 HD12 LEU A 20 -0.214 -5.655 3.841 1.00 1.78 H new ATOM 0 HD13 LEU A 20 -0.252 -3.922 4.240 1.00 1.78 H new ATOM 0 HD21 LEU A 20 0.470 -3.058 1.342 1.00 1.05 H new ATOM 0 HD22 LEU A 20 1.263 -2.313 2.750 1.00 1.05 H new ATOM 0 HD23 LEU A 20 2.244 -3.079 1.478 1.00 1.05 H new ATOM 328 N ALA A 21 5.045 -5.554 2.205 1.00 0.38 N ATOM 329 CA ALA A 21 5.926 -5.624 1.051 1.00 0.39 C ATOM 330 C ALA A 21 6.026 -7.046 0.504 1.00 0.37 C ATOM 331 O ALA A 21 5.788 -7.265 -0.682 1.00 0.44 O ATOM 332 CB ALA A 21 7.300 -5.060 1.403 1.00 0.44 C ATOM 0 H ALA A 21 5.459 -5.095 3.016 1.00 0.38 H new ATOM 0 HA ALA A 21 5.498 -5.012 0.257 1.00 0.39 H new ATOM 0 HB1 ALA A 21 7.951 -5.118 0.531 1.00 0.44 H new ATOM 0 HB2 ALA A 21 7.198 -4.020 1.712 1.00 0.44 H new ATOM 0 HB3 ALA A 21 7.733 -5.639 2.218 1.00 0.44 H new ATOM 338 N GLN A 22 6.351 -8.023 1.353 1.00 0.33 N ATOM 339 CA GLN A 22 6.478 -9.399 0.889 1.00 0.34 C ATOM 340 C GLN A 22 5.151 -9.935 0.351 1.00 0.34 C ATOM 341 O GLN A 22 5.123 -10.541 -0.717 1.00 0.38 O ATOM 342 CB GLN A 22 7.047 -10.301 1.988 1.00 0.47 C ATOM 343 CG GLN A 22 8.561 -10.099 2.112 1.00 1.76 C ATOM 344 CD GLN A 22 9.188 -11.161 3.006 1.00 2.14 C ATOM 345 OE1 GLN A 22 9.950 -12.003 2.543 1.00 3.10 O ATOM 346 NE2 GLN A 22 8.868 -11.138 4.295 1.00 2.40 N ATOM 0 H GLN A 22 6.528 -7.888 2.348 1.00 0.33 H new ATOM 0 HA GLN A 22 7.185 -9.404 0.060 1.00 0.34 H new ATOM 0 HB2 GLN A 22 6.564 -10.076 2.939 1.00 0.47 H new ATOM 0 HB3 GLN A 22 6.830 -11.345 1.760 1.00 0.47 H new ATOM 0 HG2 GLN A 22 9.018 -10.137 1.123 1.00 1.76 H new ATOM 0 HG3 GLN A 22 8.766 -9.109 2.520 1.00 1.76 H new ATOM 0 HE21 GLN A 22 8.231 -10.425 4.650 1.00 2.40 H new ATOM 0 HE22 GLN A 22 9.259 -11.834 4.930 1.00 2.40 H new ATOM 355 N LYS A 23 4.047 -9.693 1.055 1.00 0.38 N ATOM 356 CA LYS A 23 2.717 -10.096 0.638 1.00 0.48 C ATOM 357 C LYS A 23 2.348 -9.419 -0.694 1.00 0.51 C ATOM 358 O LYS A 23 1.670 -10.020 -1.522 1.00 0.57 O ATOM 359 CB LYS A 23 1.767 -9.759 1.797 1.00 0.64 C ATOM 360 CG LYS A 23 0.299 -10.116 1.534 1.00 1.69 C ATOM 361 CD LYS A 23 -0.626 -9.026 2.080 1.00 2.44 C ATOM 362 CE LYS A 23 -1.017 -9.175 3.550 1.00 2.50 C ATOM 363 NZ LYS A 23 -2.052 -8.180 3.917 1.00 3.95 N ATOM 0 H LYS A 23 4.059 -9.201 1.948 1.00 0.38 H new ATOM 0 HA LYS A 23 2.650 -11.165 0.437 1.00 0.48 H new ATOM 0 HB2 LYS A 23 2.102 -10.285 2.691 1.00 0.64 H new ATOM 0 HB3 LYS A 23 1.837 -8.692 2.010 1.00 0.64 H new ATOM 0 HG2 LYS A 23 0.135 -10.237 0.463 1.00 1.69 H new ATOM 0 HG3 LYS A 23 0.062 -11.071 2.003 1.00 1.69 H new ATOM 0 HD2 LYS A 23 -0.139 -8.060 1.947 1.00 2.44 H new ATOM 0 HD3 LYS A 23 -1.535 -9.010 1.479 1.00 2.44 H new ATOM 0 HE2 LYS A 23 -1.392 -10.182 3.732 1.00 2.50 H new ATOM 0 HE3 LYS A 23 -0.138 -9.043 4.181 1.00 2.50 H new ATOM 0 HZ1 LYS A 23 -2.839 -8.659 4.399 1.00 3.95 H new ATOM 0 HZ2 LYS A 23 -1.639 -7.468 4.552 1.00 3.95 H new ATOM 0 HZ3 LYS A 23 -2.406 -7.714 3.057 1.00 3.95 H new ATOM 377 N VAL A 24 2.800 -8.182 -0.914 1.00 0.48 N ATOM 378 CA VAL A 24 2.652 -7.477 -2.179 1.00 0.56 C ATOM 379 C VAL A 24 3.582 -8.061 -3.244 1.00 0.54 C ATOM 380 O VAL A 24 3.284 -7.970 -4.429 1.00 0.65 O ATOM 381 CB VAL A 24 2.865 -5.967 -1.948 1.00 0.62 C ATOM 382 CG1 VAL A 24 3.068 -5.165 -3.236 1.00 0.63 C ATOM 383 CG2 VAL A 24 1.612 -5.416 -1.271 1.00 0.74 C ATOM 0 H VAL A 24 3.287 -7.637 -0.202 1.00 0.48 H new ATOM 0 HA VAL A 24 1.641 -7.612 -2.564 1.00 0.56 H new ATOM 0 HB VAL A 24 3.769 -5.864 -1.348 1.00 0.62 H new ATOM 0 HG11 VAL A 24 3.211 -4.113 -2.991 1.00 0.63 H new ATOM 0 HG12 VAL A 24 3.947 -5.538 -3.762 1.00 0.63 H new ATOM 0 HG13 VAL A 24 2.191 -5.273 -3.874 1.00 0.63 H new ATOM 0 HG21 VAL A 24 1.734 -4.347 -1.095 1.00 0.74 H new ATOM 0 HG22 VAL A 24 0.748 -5.581 -1.915 1.00 0.74 H new ATOM 0 HG23 VAL A 24 1.458 -5.926 -0.320 1.00 0.74 H new ATOM 393 N GLY A 25 4.705 -8.650 -2.837 1.00 0.48 N ATOM 394 CA GLY A 25 5.708 -9.178 -3.746 1.00 0.52 C ATOM 395 C GLY A 25 6.647 -8.060 -4.187 1.00 0.52 C ATOM 396 O GLY A 25 7.116 -8.038 -5.321 1.00 0.59 O ATOM 0 H GLY A 25 4.942 -8.773 -1.853 1.00 0.48 H new ATOM 0 HA2 GLY A 25 6.275 -9.969 -3.256 1.00 0.52 H new ATOM 0 HA3 GLY A 25 5.225 -9.624 -4.616 1.00 0.52 H new ATOM 400 N THR A 26 6.940 -7.135 -3.270 1.00 0.49 N ATOM 401 CA THR A 26 7.914 -6.081 -3.465 1.00 0.53 C ATOM 402 C THR A 26 8.729 -5.938 -2.180 1.00 0.58 C ATOM 403 O THR A 26 8.869 -6.890 -1.414 1.00 0.60 O ATOM 404 CB THR A 26 7.203 -4.793 -3.926 1.00 0.53 C ATOM 405 OG1 THR A 26 8.161 -3.845 -4.360 1.00 0.57 O ATOM 406 CG2 THR A 26 6.318 -4.142 -2.851 1.00 0.49 C ATOM 0 H THR A 26 6.492 -7.105 -2.354 1.00 0.49 H new ATOM 0 HA THR A 26 8.620 -6.318 -4.261 1.00 0.53 H new ATOM 0 HB THR A 26 6.543 -5.096 -4.739 1.00 0.53 H new ATOM 0 HG1 THR A 26 8.212 -3.856 -5.339 1.00 0.57 H new ATOM 0 HG21 THR A 26 5.855 -3.242 -3.257 1.00 0.49 H new ATOM 0 HG22 THR A 26 5.542 -4.843 -2.545 1.00 0.49 H new ATOM 0 HG23 THR A 26 6.929 -3.878 -1.988 1.00 0.49 H new ATOM 414 N THR A 27 9.273 -4.749 -1.953 1.00 0.67 N ATOM 415 CA THR A 27 10.138 -4.414 -0.835 1.00 0.74 C ATOM 416 C THR A 27 9.580 -3.182 -0.125 1.00 0.66 C ATOM 417 O THR A 27 8.842 -2.403 -0.727 1.00 0.70 O ATOM 418 CB THR A 27 11.545 -4.164 -1.388 1.00 0.82 C ATOM 419 OG1 THR A 27 11.457 -3.481 -2.625 1.00 0.80 O ATOM 420 CG2 THR A 27 12.259 -5.503 -1.601 1.00 1.09 C ATOM 0 H THR A 27 9.114 -3.956 -2.575 1.00 0.67 H new ATOM 0 HA THR A 27 10.185 -5.223 -0.106 1.00 0.74 H new ATOM 0 HB THR A 27 12.107 -3.559 -0.676 1.00 0.82 H new ATOM 0 HG1 THR A 27 12.358 -3.321 -2.975 1.00 0.80 H new ATOM 0 HG21 THR A 27 13.260 -5.323 -1.994 1.00 1.09 H new ATOM 0 HG22 THR A 27 12.332 -6.032 -0.651 1.00 1.09 H new ATOM 0 HG23 THR A 27 11.694 -6.108 -2.310 1.00 1.09 H new ATOM 428 N GLN A 28 9.933 -2.993 1.154 1.00 0.66 N ATOM 429 CA GLN A 28 9.519 -1.826 1.931 1.00 0.66 C ATOM 430 C GLN A 28 9.723 -0.546 1.127 1.00 0.64 C ATOM 431 O GLN A 28 8.877 0.337 1.174 1.00 0.66 O ATOM 432 CB GLN A 28 10.289 -1.769 3.255 1.00 0.84 C ATOM 433 CG GLN A 28 9.948 -0.507 4.068 1.00 1.06 C ATOM 434 CD GLN A 28 10.613 -0.536 5.441 1.00 1.14 C ATOM 435 OE1 GLN A 28 11.811 -0.777 5.542 1.00 2.35 O ATOM 436 NE2 GLN A 28 9.857 -0.314 6.512 1.00 1.71 N ATOM 0 H GLN A 28 10.515 -3.649 1.676 1.00 0.66 H new ATOM 0 HA GLN A 28 8.456 -1.916 2.156 1.00 0.66 H new ATOM 0 HB2 GLN A 28 10.058 -2.655 3.847 1.00 0.84 H new ATOM 0 HB3 GLN A 28 11.360 -1.791 3.053 1.00 0.84 H new ATOM 0 HG2 GLN A 28 10.274 0.379 3.522 1.00 1.06 H new ATOM 0 HG3 GLN A 28 8.867 -0.429 4.186 1.00 1.06 H new ATOM 0 HE21 GLN A 28 8.863 -0.116 6.402 1.00 1.71 H new ATOM 0 HE22 GLN A 28 10.272 -0.342 7.444 1.00 1.71 H new ATOM 445 N GLN A 29 10.827 -0.465 0.380 1.00 0.69 N ATOM 446 CA GLN A 29 11.152 0.671 -0.464 1.00 0.79 C ATOM 447 C GLN A 29 9.966 1.116 -1.318 1.00 0.78 C ATOM 448 O GLN A 29 9.722 2.311 -1.437 1.00 0.82 O ATOM 449 CB GLN A 29 12.379 0.341 -1.335 1.00 0.94 C ATOM 450 CG GLN A 29 13.341 1.534 -1.400 1.00 1.64 C ATOM 451 CD GLN A 29 13.893 1.892 -0.020 1.00 2.64 C ATOM 452 OE1 GLN A 29 14.090 1.023 0.821 1.00 3.65 O ATOM 453 NE2 GLN A 29 14.116 3.177 0.237 1.00 3.27 N ATOM 0 H GLN A 29 11.529 -1.205 0.349 1.00 0.69 H new ATOM 0 HA GLN A 29 11.395 1.513 0.184 1.00 0.79 H new ATOM 0 HB2 GLN A 29 12.897 -0.527 -0.927 1.00 0.94 H new ATOM 0 HB3 GLN A 29 12.055 0.075 -2.341 1.00 0.94 H new ATOM 0 HG2 GLN A 29 14.166 1.300 -2.072 1.00 1.64 H new ATOM 0 HG3 GLN A 29 12.823 2.396 -1.820 1.00 1.64 H new ATOM 0 HE21 GLN A 29 13.943 3.879 -0.483 1.00 3.27 H new ATOM 0 HE22 GLN A 29 14.460 3.461 1.154 1.00 3.27 H new ATOM 462 N SER A 30 9.229 0.167 -1.896 1.00 0.79 N ATOM 463 CA SER A 30 8.042 0.461 -2.690 1.00 0.86 C ATOM 464 C SER A 30 6.954 1.128 -1.848 1.00 0.72 C ATOM 465 O SER A 30 6.394 2.156 -2.230 1.00 0.68 O ATOM 466 CB SER A 30 7.547 -0.838 -3.315 1.00 1.04 C ATOM 467 OG SER A 30 8.343 -1.110 -4.446 1.00 1.38 O ATOM 0 H SER A 30 9.441 -0.828 -1.825 1.00 0.79 H new ATOM 0 HA SER A 30 8.297 1.170 -3.477 1.00 0.86 H new ATOM 0 HB2 SER A 30 7.613 -1.655 -2.597 1.00 1.04 H new ATOM 0 HB3 SER A 30 6.499 -0.748 -3.600 1.00 1.04 H new ATOM 0 HG SER A 30 8.399 -2.079 -4.581 1.00 1.38 H new ATOM 473 N ILE A 31 6.664 0.562 -0.679 1.00 0.73 N ATOM 474 CA ILE A 31 5.695 1.136 0.222 1.00 0.71 C ATOM 475 C ILE A 31 6.170 2.520 0.654 1.00 0.62 C ATOM 476 O ILE A 31 5.468 3.485 0.395 1.00 0.71 O ATOM 477 CB ILE A 31 5.442 0.185 1.396 1.00 0.85 C ATOM 478 CG1 ILE A 31 4.687 -1.069 0.934 1.00 1.33 C ATOM 479 CG2 ILE A 31 4.555 0.899 2.415 1.00 1.08 C ATOM 480 CD1 ILE A 31 5.440 -1.999 -0.011 1.00 0.75 C ATOM 0 H ILE A 31 7.095 -0.299 -0.341 1.00 0.73 H new ATOM 0 HA ILE A 31 4.735 1.267 -0.277 1.00 0.71 H new ATOM 0 HB ILE A 31 6.404 -0.102 1.821 1.00 0.85 H new ATOM 0 HG12 ILE A 31 4.397 -1.639 1.817 1.00 1.33 H new ATOM 0 HG13 ILE A 31 3.767 -0.753 0.442 1.00 1.33 H new ATOM 0 HG21 ILE A 31 4.364 0.236 3.259 1.00 1.08 H new ATOM 0 HG22 ILE A 31 5.058 1.800 2.767 1.00 1.08 H new ATOM 0 HG23 ILE A 31 3.609 1.171 1.947 1.00 1.08 H new ATOM 0 HD11 ILE A 31 4.806 -2.848 -0.268 1.00 0.75 H new ATOM 0 HD12 ILE A 31 5.706 -1.458 -0.919 1.00 0.75 H new ATOM 0 HD13 ILE A 31 6.347 -2.357 0.477 1.00 0.75 H new ATOM 492 N GLU A 32 7.358 2.639 1.247 1.00 0.57 N ATOM 493 CA GLU A 32 7.959 3.910 1.641 1.00 0.59 C ATOM 494 C GLU A 32 7.875 4.941 0.500 1.00 0.64 C ATOM 495 O GLU A 32 7.489 6.092 0.714 1.00 0.79 O ATOM 496 CB GLU A 32 9.398 3.662 2.111 1.00 0.65 C ATOM 497 CG GLU A 32 10.024 4.918 2.743 1.00 0.72 C ATOM 498 CD GLU A 32 10.275 4.764 4.241 1.00 1.58 C ATOM 499 OE1 GLU A 32 9.357 4.260 4.925 1.00 2.84 O ATOM 500 OE2 GLU A 32 11.382 5.158 4.663 1.00 2.38 O ATOM 0 H GLU A 32 7.942 1.833 1.471 1.00 0.57 H new ATOM 0 HA GLU A 32 7.401 4.339 2.474 1.00 0.59 H new ATOM 0 HB2 GLU A 32 9.407 2.849 2.836 1.00 0.65 H new ATOM 0 HB3 GLU A 32 10.005 3.341 1.265 1.00 0.65 H new ATOM 0 HG2 GLU A 32 10.966 5.140 2.242 1.00 0.72 H new ATOM 0 HG3 GLU A 32 9.366 5.770 2.575 1.00 0.72 H new ATOM 507 N GLN A 33 8.200 4.520 -0.728 1.00 0.72 N ATOM 508 CA GLN A 33 8.033 5.325 -1.929 1.00 0.91 C ATOM 509 C GLN A 33 6.618 5.901 -2.002 1.00 0.75 C ATOM 510 O GLN A 33 6.443 7.115 -2.106 1.00 0.75 O ATOM 511 CB GLN A 33 8.422 4.518 -3.185 1.00 1.28 C ATOM 512 CG GLN A 33 7.595 4.856 -4.433 1.00 2.31 C ATOM 513 CD GLN A 33 8.237 4.336 -5.711 1.00 2.68 C ATOM 514 OE1 GLN A 33 8.332 3.135 -5.930 1.00 3.60 O ATOM 515 NE2 GLN A 33 8.660 5.245 -6.587 1.00 3.26 N ATOM 0 H GLN A 33 8.592 3.596 -0.911 1.00 0.72 H new ATOM 0 HA GLN A 33 8.712 6.176 -1.884 1.00 0.91 H new ATOM 0 HB2 GLN A 33 9.476 4.693 -3.403 1.00 1.28 H new ATOM 0 HB3 GLN A 33 8.313 3.455 -2.968 1.00 1.28 H new ATOM 0 HG2 GLN A 33 6.597 4.430 -4.331 1.00 2.31 H new ATOM 0 HG3 GLN A 33 7.474 5.937 -4.504 1.00 2.31 H new ATOM 0 HE21 GLN A 33 8.567 6.239 -6.376 1.00 3.26 H new ATOM 0 HE22 GLN A 33 9.077 4.948 -7.469 1.00 3.26 H new ATOM 524 N LEU A 34 5.606 5.036 -2.008 1.00 0.80 N ATOM 525 CA LEU A 34 4.234 5.498 -2.149 1.00 0.89 C ATOM 526 C LEU A 34 3.829 6.348 -0.938 1.00 0.84 C ATOM 527 O LEU A 34 3.176 7.379 -1.095 1.00 0.93 O ATOM 528 CB LEU A 34 3.298 4.307 -2.378 1.00 1.11 C ATOM 529 CG LEU A 34 1.899 4.740 -2.845 1.00 1.33 C ATOM 530 CD1 LEU A 34 1.936 5.452 -4.206 1.00 1.39 C ATOM 531 CD2 LEU A 34 0.995 3.505 -2.924 1.00 1.75 C ATOM 0 H LEU A 34 5.711 4.025 -1.918 1.00 0.80 H new ATOM 0 HA LEU A 34 4.153 6.141 -3.025 1.00 0.89 H new ATOM 0 HB2 LEU A 34 3.736 3.642 -3.122 1.00 1.11 H new ATOM 0 HB3 LEU A 34 3.209 3.736 -1.454 1.00 1.11 H new ATOM 0 HG LEU A 34 1.505 5.453 -2.121 1.00 1.33 H new ATOM 0 HD11 LEU A 34 0.925 5.739 -4.494 1.00 1.39 H new ATOM 0 HD12 LEU A 34 2.559 6.343 -4.134 1.00 1.39 H new ATOM 0 HD13 LEU A 34 2.350 4.780 -4.957 1.00 1.39 H new ATOM 0 HD21 LEU A 34 0.000 3.803 -3.255 1.00 1.75 H new ATOM 0 HD22 LEU A 34 1.415 2.792 -3.633 1.00 1.75 H new ATOM 0 HD23 LEU A 34 0.926 3.041 -1.940 1.00 1.75 H new ATOM 543 N GLU A 35 4.271 5.955 0.255 1.00 0.78 N ATOM 544 CA GLU A 35 4.070 6.653 1.511 1.00 0.82 C ATOM 545 C GLU A 35 4.568 8.104 1.388 1.00 0.90 C ATOM 546 O GLU A 35 3.861 9.025 1.791 1.00 1.07 O ATOM 547 CB GLU A 35 4.746 5.877 2.660 1.00 0.85 C ATOM 548 CG GLU A 35 3.817 5.086 3.601 1.00 1.15 C ATOM 549 CD GLU A 35 3.009 3.947 2.979 1.00 1.69 C ATOM 550 OE1 GLU A 35 2.500 4.096 1.848 1.00 3.50 O ATOM 551 OE2 GLU A 35 2.868 2.928 3.697 1.00 2.10 O ATOM 0 H GLU A 35 4.807 5.095 0.371 1.00 0.78 H new ATOM 0 HA GLU A 35 3.007 6.702 1.748 1.00 0.82 H new ATOM 0 HB2 GLU A 35 5.463 5.180 2.225 1.00 0.85 H new ATOM 0 HB3 GLU A 35 5.315 6.586 3.261 1.00 0.85 H new ATOM 0 HG2 GLU A 35 4.423 4.671 4.406 1.00 1.15 H new ATOM 0 HG3 GLU A 35 3.119 5.788 4.057 1.00 1.15 H new ATOM 558 N ASN A 36 5.752 8.337 0.803 1.00 0.90 N ATOM 559 CA ASN A 36 6.233 9.706 0.568 1.00 1.02 C ATOM 560 C ASN A 36 5.502 10.418 -0.581 1.00 0.94 C ATOM 561 O ASN A 36 5.654 11.626 -0.746 1.00 0.97 O ATOM 562 CB ASN A 36 7.760 9.779 0.411 1.00 1.34 C ATOM 563 CG ASN A 36 8.288 9.320 -0.943 1.00 2.32 C ATOM 564 OD1 ASN A 36 7.862 9.790 -1.990 1.00 3.76 O ATOM 565 ND2 ASN A 36 9.274 8.431 -0.942 1.00 2.43 N ATOM 0 H ASN A 36 6.388 7.604 0.487 1.00 0.90 H new ATOM 0 HA ASN A 36 5.983 10.258 1.474 1.00 1.02 H new ATOM 0 HB2 ASN A 36 8.079 10.807 0.580 1.00 1.34 H new ATOM 0 HB3 ASN A 36 8.220 9.171 1.190 1.00 1.34 H new ATOM 0 HD21 ASN A 36 9.689 8.129 -1.823 1.00 2.43 H new ATOM 0 HD22 ASN A 36 9.616 8.050 -0.060 1.00 2.43 H new ATOM 572 N GLY A 37 4.700 9.692 -1.365 1.00 0.98 N ATOM 573 CA GLY A 37 3.844 10.256 -2.396 1.00 1.24 C ATOM 574 C GLY A 37 4.612 10.815 -3.595 1.00 0.97 C ATOM 575 O GLY A 37 4.226 11.840 -4.150 1.00 1.08 O ATOM 0 H GLY A 37 4.631 8.677 -1.294 1.00 0.98 H new ATOM 0 HA2 GLY A 37 3.154 9.487 -2.744 1.00 1.24 H new ATOM 0 HA3 GLY A 37 3.240 11.052 -1.959 1.00 1.24 H new ATOM 579 N LYS A 38 5.662 10.118 -4.042 1.00 1.43 N ATOM 580 CA LYS A 38 6.437 10.520 -5.219 1.00 2.19 C ATOM 581 C LYS A 38 5.843 10.005 -6.534 1.00 2.06 C ATOM 582 O LYS A 38 6.253 10.459 -7.600 1.00 2.63 O ATOM 583 CB LYS A 38 7.908 10.091 -5.089 1.00 2.92 C ATOM 584 CG LYS A 38 8.054 8.578 -4.886 1.00 3.63 C ATOM 585 CD LYS A 38 9.510 8.130 -4.720 1.00 4.05 C ATOM 586 CE LYS A 38 10.320 8.141 -6.026 1.00 5.43 C ATOM 587 NZ LYS A 38 11.106 9.381 -6.197 1.00 5.67 N ATOM 0 H LYS A 38 5.997 9.262 -3.599 1.00 1.43 H new ATOM 0 HA LYS A 38 6.388 11.608 -5.255 1.00 2.19 H new ATOM 0 HB2 LYS A 38 8.452 10.390 -5.985 1.00 2.92 H new ATOM 0 HB3 LYS A 38 8.365 10.614 -4.249 1.00 2.92 H new ATOM 0 HG2 LYS A 38 7.486 8.279 -4.005 1.00 3.63 H new ATOM 0 HG3 LYS A 38 7.616 8.059 -5.739 1.00 3.63 H new ATOM 0 HD2 LYS A 38 9.999 8.781 -3.995 1.00 4.05 H new ATOM 0 HD3 LYS A 38 9.524 7.123 -4.304 1.00 4.05 H new ATOM 0 HE2 LYS A 38 10.993 7.284 -6.039 1.00 5.43 H new ATOM 0 HE3 LYS A 38 9.641 8.026 -6.871 1.00 5.43 H new ATOM 0 HZ1 LYS A 38 11.238 9.571 -7.211 1.00 5.67 H new ATOM 0 HZ2 LYS A 38 10.599 10.176 -5.758 1.00 5.67 H new ATOM 0 HZ3 LYS A 38 12.035 9.269 -5.742 1.00 5.67 H new ATOM 601 N THR A 39 4.925 9.034 -6.474 1.00 1.49 N ATOM 602 CA THR A 39 4.386 8.373 -7.651 1.00 1.40 C ATOM 603 C THR A 39 2.862 8.386 -7.582 1.00 1.31 C ATOM 604 O THR A 39 2.285 8.094 -6.539 1.00 1.37 O ATOM 605 CB THR A 39 4.946 6.946 -7.728 1.00 1.38 C ATOM 606 OG1 THR A 39 6.352 7.014 -7.886 1.00 2.30 O ATOM 607 CG2 THR A 39 4.325 6.163 -8.893 1.00 1.72 C ATOM 0 H THR A 39 4.537 8.687 -5.597 1.00 1.49 H new ATOM 0 HA THR A 39 4.683 8.899 -8.558 1.00 1.40 H new ATOM 0 HB THR A 39 4.695 6.421 -6.806 1.00 1.38 H new ATOM 0 HG1 THR A 39 6.701 6.122 -8.094 1.00 2.30 H new ATOM 0 HG21 THR A 39 4.743 5.157 -8.919 1.00 1.72 H new ATOM 0 HG22 THR A 39 3.245 6.104 -8.757 1.00 1.72 H new ATOM 0 HG23 THR A 39 4.545 6.672 -9.832 1.00 1.72 H new ATOM 615 N LYS A 40 2.228 8.698 -8.715 1.00 1.42 N ATOM 616 CA LYS A 40 0.781 8.738 -8.847 1.00 1.54 C ATOM 617 C LYS A 40 0.191 7.324 -8.837 1.00 1.33 C ATOM 618 O LYS A 40 -0.776 7.076 -8.126 1.00 1.45 O ATOM 619 CB LYS A 40 0.375 9.539 -10.098 1.00 1.94 C ATOM 620 CG LYS A 40 1.178 9.207 -11.369 1.00 2.59 C ATOM 621 CD LYS A 40 2.297 10.218 -11.676 1.00 2.98 C ATOM 622 CE LYS A 40 1.734 11.510 -12.296 1.00 3.58 C ATOM 623 NZ LYS A 40 2.659 12.094 -13.294 1.00 4.65 N ATOM 0 H LYS A 40 2.720 8.933 -9.577 1.00 1.42 H new ATOM 0 HA LYS A 40 0.363 9.257 -7.985 1.00 1.54 H new ATOM 0 HB2 LYS A 40 -0.682 9.363 -10.297 1.00 1.94 H new ATOM 0 HB3 LYS A 40 0.486 10.602 -9.883 1.00 1.94 H new ATOM 0 HG2 LYS A 40 1.616 8.215 -11.262 1.00 2.59 H new ATOM 0 HG3 LYS A 40 0.496 9.164 -12.218 1.00 2.59 H new ATOM 0 HD2 LYS A 40 2.835 10.457 -10.758 1.00 2.98 H new ATOM 0 HD3 LYS A 40 3.017 9.769 -12.360 1.00 2.98 H new ATOM 0 HE2 LYS A 40 0.776 11.297 -12.770 1.00 3.58 H new ATOM 0 HE3 LYS A 40 1.544 12.238 -11.507 1.00 3.58 H new ATOM 0 HZ1 LYS A 40 2.242 12.962 -13.687 1.00 4.65 H new ATOM 0 HZ2 LYS A 40 3.565 12.321 -12.837 1.00 4.65 H new ATOM 0 HZ3 LYS A 40 2.820 11.410 -14.060 1.00 4.65 H new ATOM 637 N ARG A 41 0.762 6.398 -9.618 1.00 1.17 N ATOM 638 CA ARG A 41 0.291 5.024 -9.725 1.00 1.07 C ATOM 639 C ARG A 41 1.512 4.105 -9.859 1.00 0.86 C ATOM 640 O ARG A 41 2.139 4.101 -10.918 1.00 0.95 O ATOM 641 CB ARG A 41 -0.646 4.881 -10.933 1.00 1.35 C ATOM 642 CG ARG A 41 -1.465 3.588 -10.809 1.00 1.58 C ATOM 643 CD ARG A 41 -2.386 3.368 -12.013 1.00 1.74 C ATOM 644 NE ARG A 41 -1.669 2.781 -13.155 1.00 2.33 N ATOM 645 CZ ARG A 41 -2.246 2.457 -14.325 1.00 2.94 C ATOM 646 NH1 ARG A 41 -3.525 2.781 -14.547 1.00 3.44 N ATOM 647 NH2 ARG A 41 -1.548 1.807 -15.264 1.00 4.03 N ATOM 0 H ARG A 41 1.577 6.592 -10.200 1.00 1.17 H new ATOM 0 HA ARG A 41 -0.274 4.745 -8.836 1.00 1.07 H new ATOM 0 HB2 ARG A 41 -1.314 5.741 -10.990 1.00 1.35 H new ATOM 0 HB3 ARG A 41 -0.065 4.867 -11.855 1.00 1.35 H new ATOM 0 HG2 ARG A 41 -0.788 2.739 -10.712 1.00 1.58 H new ATOM 0 HG3 ARG A 41 -2.063 3.625 -9.898 1.00 1.58 H new ATOM 0 HD2 ARG A 41 -3.208 2.713 -11.726 1.00 1.74 H new ATOM 0 HD3 ARG A 41 -2.826 4.319 -12.311 1.00 1.74 H new ATOM 0 HE ARG A 41 -0.669 2.609 -13.053 1.00 2.33 H new ATOM 0 HH11 ARG A 41 -4.059 3.272 -13.830 1.00 3.44 H new ATOM 0 HH12 ARG A 41 -3.966 2.537 -15.434 1.00 3.44 H new ATOM 0 HH21 ARG A 41 -0.574 1.556 -15.093 1.00 4.03 H new ATOM 0 HH22 ARG A 41 -1.990 1.563 -16.150 1.00 4.03 H new ATOM 661 N PRO A 42 1.894 3.364 -8.809 1.00 0.74 N ATOM 662 CA PRO A 42 2.984 2.410 -8.878 1.00 0.71 C ATOM 663 C PRO A 42 2.574 1.166 -9.667 1.00 0.68 C ATOM 664 O PRO A 42 1.413 0.984 -10.028 1.00 0.74 O ATOM 665 CB PRO A 42 3.310 2.045 -7.431 1.00 0.84 C ATOM 666 CG PRO A 42 2.030 2.335 -6.653 1.00 0.91 C ATOM 667 CD PRO A 42 1.260 3.348 -7.506 1.00 0.84 C ATOM 0 HA PRO A 42 3.848 2.833 -9.391 1.00 0.71 H new ATOM 0 HB2 PRO A 42 3.596 0.997 -7.343 1.00 0.84 H new ATOM 0 HB3 PRO A 42 4.144 2.636 -7.053 1.00 0.84 H new ATOM 0 HG2 PRO A 42 1.448 1.426 -6.500 1.00 0.91 H new ATOM 0 HG3 PRO A 42 2.253 2.740 -5.666 1.00 0.91 H new ATOM 0 HD2 PRO A 42 0.211 3.065 -7.590 1.00 0.84 H new ATOM 0 HD3 PRO A 42 1.288 4.338 -7.050 1.00 0.84 H new ATOM 675 N ARG A 43 3.544 0.279 -9.896 1.00 0.71 N ATOM 676 CA ARG A 43 3.294 -1.000 -10.540 1.00 0.75 C ATOM 677 C ARG A 43 2.561 -1.943 -9.600 1.00 0.69 C ATOM 678 O ARG A 43 1.683 -2.680 -10.033 1.00 0.71 O ATOM 679 CB ARG A 43 4.610 -1.633 -10.991 1.00 0.90 C ATOM 680 CG ARG A 43 5.325 -0.754 -12.024 1.00 2.06 C ATOM 681 CD ARG A 43 5.747 -1.607 -13.224 1.00 2.51 C ATOM 682 NE ARG A 43 6.616 -0.851 -14.136 1.00 3.88 N ATOM 683 CZ ARG A 43 7.149 -1.355 -15.261 1.00 4.54 C ATOM 684 NH1 ARG A 43 6.808 -2.584 -15.662 1.00 4.41 N ATOM 685 NH2 ARG A 43 8.020 -0.630 -15.971 1.00 6.04 N ATOM 0 H ARG A 43 4.519 0.431 -9.639 1.00 0.71 H new ATOM 0 HA ARG A 43 2.666 -0.824 -11.413 1.00 0.75 H new ATOM 0 HB2 ARG A 43 5.258 -1.784 -10.128 1.00 0.90 H new ATOM 0 HB3 ARG A 43 4.415 -2.616 -11.419 1.00 0.90 H new ATOM 0 HG2 ARG A 43 4.665 0.050 -12.351 1.00 2.06 H new ATOM 0 HG3 ARG A 43 6.200 -0.285 -11.573 1.00 2.06 H new ATOM 0 HD2 ARG A 43 6.270 -2.497 -12.874 1.00 2.51 H new ATOM 0 HD3 ARG A 43 4.861 -1.947 -13.761 1.00 2.51 H new ATOM 0 HE ARG A 43 6.828 0.118 -13.900 1.00 3.88 H new ATOM 0 HH11 ARG A 43 6.146 -3.134 -15.114 1.00 4.41 H new ATOM 0 HH12 ARG A 43 7.210 -2.972 -16.516 1.00 4.41 H new ATOM 0 HH21 ARG A 43 8.279 0.306 -15.658 1.00 6.04 H new ATOM 0 HH22 ARG A 43 8.425 -1.013 -16.825 1.00 6.04 H new ATOM 699 N PHE A 44 2.909 -1.899 -8.313 1.00 0.65 N ATOM 700 CA PHE A 44 2.342 -2.775 -7.300 1.00 0.62 C ATOM 701 C PHE A 44 1.071 -2.178 -6.701 1.00 0.58 C ATOM 702 O PHE A 44 0.626 -2.607 -5.643 1.00 0.53 O ATOM 703 CB PHE A 44 3.397 -3.064 -6.225 1.00 0.64 C ATOM 704 CG PHE A 44 3.959 -1.816 -5.571 1.00 0.61 C ATOM 705 CD1 PHE A 44 3.269 -1.211 -4.504 1.00 1.96 C ATOM 706 CD2 PHE A 44 5.078 -1.173 -6.129 1.00 1.77 C ATOM 707 CE1 PHE A 44 3.646 0.062 -4.048 1.00 1.97 C ATOM 708 CE2 PHE A 44 5.442 0.112 -5.692 1.00 1.80 C ATOM 709 CZ PHE A 44 4.720 0.730 -4.656 1.00 0.74 C ATOM 0 H PHE A 44 3.600 -1.245 -7.946 1.00 0.65 H new ATOM 0 HA PHE A 44 2.055 -3.718 -7.765 1.00 0.62 H new ATOM 0 HB2 PHE A 44 2.956 -3.699 -5.457 1.00 0.64 H new ATOM 0 HB3 PHE A 44 4.215 -3.628 -6.673 1.00 0.64 H new ATOM 0 HD1 PHE A 44 2.446 -1.728 -4.034 1.00 1.96 H new ATOM 0 HD2 PHE A 44 5.658 -1.667 -6.894 1.00 1.77 H new ATOM 0 HE1 PHE A 44 3.111 0.526 -3.232 1.00 1.97 H new ATOM 0 HE2 PHE A 44 6.275 0.624 -6.151 1.00 1.80 H new ATOM 0 HZ PHE A 44 4.993 1.722 -4.327 1.00 0.74 H new ATOM 719 N LEU A 45 0.455 -1.201 -7.367 1.00 0.66 N ATOM 720 CA LEU A 45 -0.808 -0.637 -6.921 1.00 0.73 C ATOM 721 C LEU A 45 -1.899 -1.723 -6.776 1.00 0.65 C ATOM 722 O LEU A 45 -2.506 -1.806 -5.709 1.00 0.62 O ATOM 723 CB LEU A 45 -1.169 0.545 -7.837 1.00 1.01 C ATOM 724 CG LEU A 45 -2.012 1.679 -7.226 1.00 0.96 C ATOM 725 CD1 LEU A 45 -3.478 1.288 -7.205 1.00 2.12 C ATOM 726 CD2 LEU A 45 -1.590 2.154 -5.829 1.00 2.23 C ATOM 0 H LEU A 45 0.819 -0.784 -8.224 1.00 0.66 H new ATOM 0 HA LEU A 45 -0.719 -0.235 -5.912 1.00 0.73 H new ATOM 0 HB2 LEU A 45 -0.241 0.978 -8.211 1.00 1.01 H new ATOM 0 HB3 LEU A 45 -1.707 0.152 -8.699 1.00 1.01 H new ATOM 0 HG LEU A 45 -1.833 2.531 -7.882 1.00 0.96 H new ATOM 0 HD11 LEU A 45 -4.064 2.098 -6.771 1.00 2.12 H new ATOM 0 HD12 LEU A 45 -3.819 1.099 -8.223 1.00 2.12 H new ATOM 0 HD13 LEU A 45 -3.605 0.386 -6.606 1.00 2.12 H new ATOM 0 HD21 LEU A 45 -2.254 2.954 -5.501 1.00 2.23 H new ATOM 0 HD22 LEU A 45 -1.650 1.321 -5.128 1.00 2.23 H new ATOM 0 HD23 LEU A 45 -0.566 2.525 -5.865 1.00 2.23 H new ATOM 738 N PRO A 46 -2.144 -2.593 -7.781 1.00 0.66 N ATOM 739 CA PRO A 46 -3.135 -3.655 -7.660 1.00 0.65 C ATOM 740 C PRO A 46 -2.724 -4.687 -6.617 1.00 0.53 C ATOM 741 O PRO A 46 -3.553 -5.152 -5.833 1.00 0.53 O ATOM 742 CB PRO A 46 -3.297 -4.271 -9.050 1.00 0.74 C ATOM 743 CG PRO A 46 -2.042 -3.872 -9.822 1.00 0.77 C ATOM 744 CD PRO A 46 -1.414 -2.723 -9.034 1.00 0.73 C ATOM 0 HA PRO A 46 -4.089 -3.258 -7.312 1.00 0.65 H new ATOM 0 HB2 PRO A 46 -3.393 -5.355 -8.990 1.00 0.74 H new ATOM 0 HB3 PRO A 46 -4.195 -3.898 -9.542 1.00 0.74 H new ATOM 0 HG2 PRO A 46 -1.352 -4.711 -9.906 1.00 0.77 H new ATOM 0 HG3 PRO A 46 -2.290 -3.560 -10.837 1.00 0.77 H new ATOM 0 HD2 PRO A 46 -0.359 -2.922 -8.843 1.00 0.73 H new ATOM 0 HD3 PRO A 46 -1.465 -1.795 -9.604 1.00 0.73 H new ATOM 752 N GLU A 47 -1.438 -5.036 -6.602 1.00 0.46 N ATOM 753 CA GLU A 47 -0.873 -5.965 -5.644 1.00 0.39 C ATOM 754 C GLU A 47 -1.132 -5.458 -4.220 1.00 0.38 C ATOM 755 O GLU A 47 -1.583 -6.209 -3.363 1.00 0.41 O ATOM 756 CB GLU A 47 0.618 -6.145 -5.950 1.00 0.39 C ATOM 757 CG GLU A 47 0.875 -6.573 -7.402 1.00 0.55 C ATOM 758 CD GLU A 47 2.354 -6.858 -7.644 1.00 1.63 C ATOM 759 OE1 GLU A 47 3.130 -5.879 -7.587 1.00 2.78 O ATOM 760 OE2 GLU A 47 2.671 -8.035 -7.910 1.00 2.69 O ATOM 0 H GLU A 47 -0.756 -4.672 -7.267 1.00 0.46 H new ATOM 0 HA GLU A 47 -1.347 -6.943 -5.722 1.00 0.39 H new ATOM 0 HB2 GLU A 47 1.141 -5.209 -5.753 1.00 0.39 H new ATOM 0 HB3 GLU A 47 1.036 -6.892 -5.275 1.00 0.39 H new ATOM 0 HG2 GLU A 47 0.289 -7.464 -7.630 1.00 0.55 H new ATOM 0 HG3 GLU A 47 0.538 -5.788 -8.079 1.00 0.55 H new ATOM 767 N LEU A 48 -0.889 -4.168 -3.969 1.00 0.40 N ATOM 768 CA LEU A 48 -1.084 -3.543 -2.667 1.00 0.46 C ATOM 769 C LEU A 48 -2.573 -3.470 -2.336 1.00 0.52 C ATOM 770 O LEU A 48 -2.966 -3.756 -1.204 1.00 0.62 O ATOM 771 CB LEU A 48 -0.328 -2.207 -2.601 1.00 0.59 C ATOM 772 CG LEU A 48 -0.107 -1.687 -1.168 1.00 0.77 C ATOM 773 CD1 LEU A 48 1.372 -1.369 -0.892 1.00 1.83 C ATOM 774 CD2 LEU A 48 -0.868 -0.399 -0.895 1.00 1.52 C ATOM 0 H LEU A 48 -0.546 -3.522 -4.680 1.00 0.40 H new ATOM 0 HA LEU A 48 -0.648 -4.153 -1.876 1.00 0.46 H new ATOM 0 HB2 LEU A 48 0.640 -2.324 -3.088 1.00 0.59 H new ATOM 0 HB3 LEU A 48 -0.882 -1.459 -3.168 1.00 0.59 H new ATOM 0 HG LEU A 48 -0.464 -2.492 -0.526 1.00 0.77 H new ATOM 0 HD11 LEU A 48 1.481 -1.005 0.130 1.00 1.83 H new ATOM 0 HD12 LEU A 48 1.969 -2.272 -1.022 1.00 1.83 H new ATOM 0 HD13 LEU A 48 1.716 -0.604 -1.588 1.00 1.83 H new ATOM 0 HD21 LEU A 48 -0.679 -0.074 0.128 1.00 1.52 H new ATOM 0 HD22 LEU A 48 -0.536 0.374 -1.588 1.00 1.52 H new ATOM 0 HD23 LEU A 48 -1.936 -0.572 -1.029 1.00 1.52 H new ATOM 786 N ALA A 49 -3.407 -3.142 -3.327 1.00 0.51 N ATOM 787 CA ALA A 49 -4.857 -3.128 -3.163 1.00 0.59 C ATOM 788 C ALA A 49 -5.343 -4.487 -2.676 1.00 0.59 C ATOM 789 O ALA A 49 -5.938 -4.589 -1.605 1.00 0.64 O ATOM 790 CB ALA A 49 -5.554 -2.704 -4.462 1.00 0.62 C ATOM 0 H ALA A 49 -3.094 -2.880 -4.262 1.00 0.51 H new ATOM 0 HA ALA A 49 -5.118 -2.388 -2.406 1.00 0.59 H new ATOM 0 HB1 ALA A 49 -6.634 -2.702 -4.312 1.00 0.62 H new ATOM 0 HB2 ALA A 49 -5.225 -1.703 -4.742 1.00 0.62 H new ATOM 0 HB3 ALA A 49 -5.300 -3.405 -5.257 1.00 0.62 H new ATOM 796 N SER A 50 -5.065 -5.539 -3.445 1.00 0.59 N ATOM 797 CA SER A 50 -5.494 -6.886 -3.103 1.00 0.67 C ATOM 798 C SER A 50 -4.872 -7.337 -1.778 1.00 0.62 C ATOM 799 O SER A 50 -5.574 -7.842 -0.906 1.00 0.69 O ATOM 800 CB SER A 50 -5.177 -7.842 -4.254 1.00 0.77 C ATOM 801 OG SER A 50 -3.847 -7.680 -4.706 1.00 1.70 O ATOM 0 H SER A 50 -4.539 -5.478 -4.317 1.00 0.59 H new ATOM 0 HA SER A 50 -6.574 -6.894 -2.957 1.00 0.67 H new ATOM 0 HB2 SER A 50 -5.329 -8.871 -3.927 1.00 0.77 H new ATOM 0 HB3 SER A 50 -5.868 -7.664 -5.078 1.00 0.77 H new ATOM 0 HG SER A 50 -3.778 -6.855 -5.230 1.00 1.70 H new ATOM 807 N ALA A 51 -3.565 -7.126 -1.612 1.00 0.56 N ATOM 808 CA ALA A 51 -2.839 -7.438 -0.391 1.00 0.61 C ATOM 809 C ALA A 51 -3.519 -6.861 0.850 1.00 0.63 C ATOM 810 O ALA A 51 -3.617 -7.534 1.882 1.00 0.73 O ATOM 811 CB ALA A 51 -1.422 -6.875 -0.498 1.00 0.66 C ATOM 0 H ALA A 51 -2.974 -6.725 -2.341 1.00 0.56 H new ATOM 0 HA ALA A 51 -2.820 -8.522 -0.281 1.00 0.61 H new ATOM 0 HB1 ALA A 51 -0.870 -7.104 0.413 1.00 0.66 H new ATOM 0 HB2 ALA A 51 -0.915 -7.325 -1.352 1.00 0.66 H new ATOM 0 HB3 ALA A 51 -1.469 -5.794 -0.632 1.00 0.66 H new ATOM 817 N LEU A 52 -3.917 -5.590 0.780 1.00 0.59 N ATOM 818 CA LEU A 52 -4.629 -4.923 1.858 1.00 0.65 C ATOM 819 C LEU A 52 -6.090 -5.373 1.934 1.00 0.67 C ATOM 820 O LEU A 52 -6.657 -5.442 3.021 1.00 0.78 O ATOM 821 CB LEU A 52 -4.544 -3.407 1.662 1.00 0.68 C ATOM 822 CG LEU A 52 -3.207 -2.819 2.136 1.00 0.91 C ATOM 823 CD1 LEU A 52 -3.174 -1.326 1.804 1.00 2.25 C ATOM 824 CD2 LEU A 52 -3.026 -3.000 3.647 1.00 1.34 C ATOM 0 H LEU A 52 -3.751 -4.996 -0.032 1.00 0.59 H new ATOM 0 HA LEU A 52 -4.158 -5.196 2.802 1.00 0.65 H new ATOM 0 HB2 LEU A 52 -4.684 -3.173 0.607 1.00 0.68 H new ATOM 0 HB3 LEU A 52 -5.359 -2.929 2.206 1.00 0.68 H new ATOM 0 HG LEU A 52 -2.399 -3.344 1.627 1.00 0.91 H new ATOM 0 HD11 LEU A 52 -2.228 -0.900 2.137 1.00 2.25 H new ATOM 0 HD12 LEU A 52 -3.274 -1.190 0.727 1.00 2.25 H new ATOM 0 HD13 LEU A 52 -3.997 -0.822 2.311 1.00 2.25 H new ATOM 0 HD21 LEU A 52 -2.070 -2.574 3.953 1.00 1.34 H new ATOM 0 HD22 LEU A 52 -3.835 -2.493 4.174 1.00 1.34 H new ATOM 0 HD23 LEU A 52 -3.044 -4.062 3.891 1.00 1.34 H new ATOM 836 N GLY A 53 -6.701 -5.644 0.784 1.00 0.64 N ATOM 837 CA GLY A 53 -8.100 -6.011 0.651 1.00 0.66 C ATOM 838 C GLY A 53 -8.951 -4.775 0.364 1.00 0.65 C ATOM 839 O GLY A 53 -10.009 -4.599 0.965 1.00 0.91 O ATOM 0 H GLY A 53 -6.214 -5.612 -0.112 1.00 0.64 H new ATOM 0 HA2 GLY A 53 -8.217 -6.736 -0.155 1.00 0.66 H new ATOM 0 HA3 GLY A 53 -8.445 -6.493 1.566 1.00 0.66 H new ATOM 843 N VAL A 54 -8.489 -3.917 -0.551 1.00 0.48 N ATOM 844 CA VAL A 54 -9.197 -2.734 -1.030 1.00 0.48 C ATOM 845 C VAL A 54 -9.059 -2.655 -2.553 1.00 0.45 C ATOM 846 O VAL A 54 -8.290 -3.417 -3.137 1.00 0.48 O ATOM 847 CB VAL A 54 -8.644 -1.466 -0.353 1.00 0.49 C ATOM 848 CG1 VAL A 54 -8.851 -1.507 1.166 1.00 0.67 C ATOM 849 CG2 VAL A 54 -7.155 -1.261 -0.668 1.00 0.54 C ATOM 0 H VAL A 54 -7.577 -4.035 -0.993 1.00 0.48 H new ATOM 0 HA VAL A 54 -10.254 -2.807 -0.773 1.00 0.48 H new ATOM 0 HB VAL A 54 -9.203 -0.623 -0.760 1.00 0.49 H new ATOM 0 HG11 VAL A 54 -8.449 -0.597 1.613 1.00 0.67 H new ATOM 0 HG12 VAL A 54 -9.916 -1.580 1.386 1.00 0.67 H new ATOM 0 HG13 VAL A 54 -8.335 -2.373 1.580 1.00 0.67 H new ATOM 0 HG21 VAL A 54 -6.800 -0.357 -0.174 1.00 0.54 H new ATOM 0 HG22 VAL A 54 -6.586 -2.119 -0.309 1.00 0.54 H new ATOM 0 HG23 VAL A 54 -7.021 -1.162 -1.745 1.00 0.54 H new ATOM 859 N SER A 55 -9.793 -1.743 -3.197 1.00 0.50 N ATOM 860 CA SER A 55 -9.748 -1.560 -4.638 1.00 0.59 C ATOM 861 C SER A 55 -8.595 -0.631 -5.033 1.00 0.57 C ATOM 862 O SER A 55 -8.202 0.265 -4.285 1.00 0.54 O ATOM 863 CB SER A 55 -11.095 -0.999 -5.102 1.00 0.82 C ATOM 864 OG SER A 55 -11.413 0.151 -4.343 1.00 1.01 O ATOM 0 H SER A 55 -10.437 -1.110 -2.723 1.00 0.50 H new ATOM 0 HA SER A 55 -9.569 -2.518 -5.126 1.00 0.59 H new ATOM 0 HB2 SER A 55 -11.051 -0.748 -6.162 1.00 0.82 H new ATOM 0 HB3 SER A 55 -11.874 -1.752 -4.985 1.00 0.82 H new ATOM 0 HG SER A 55 -12.274 0.512 -4.641 1.00 1.01 H new ATOM 870 N VAL A 56 -8.069 -0.825 -6.243 1.00 0.64 N ATOM 871 CA VAL A 56 -7.111 0.077 -6.872 1.00 0.64 C ATOM 872 C VAL A 56 -7.668 1.492 -6.907 1.00 0.64 C ATOM 873 O VAL A 56 -6.970 2.455 -6.593 1.00 0.65 O ATOM 874 CB VAL A 56 -6.824 -0.450 -8.290 1.00 0.68 C ATOM 875 CG1 VAL A 56 -6.331 0.617 -9.277 1.00 0.66 C ATOM 876 CG2 VAL A 56 -5.803 -1.579 -8.180 1.00 0.86 C ATOM 0 H VAL A 56 -8.304 -1.631 -6.823 1.00 0.64 H new ATOM 0 HA VAL A 56 -6.182 0.111 -6.303 1.00 0.64 H new ATOM 0 HB VAL A 56 -7.770 -0.800 -8.702 1.00 0.68 H new ATOM 0 HG11 VAL A 56 -6.154 0.159 -10.250 1.00 0.66 H new ATOM 0 HG12 VAL A 56 -7.085 1.398 -9.376 1.00 0.66 H new ATOM 0 HG13 VAL A 56 -5.403 1.054 -8.907 1.00 0.66 H new ATOM 0 HG21 VAL A 56 -5.583 -1.969 -9.174 1.00 0.86 H new ATOM 0 HG22 VAL A 56 -4.887 -1.198 -7.729 1.00 0.86 H new ATOM 0 HG23 VAL A 56 -6.209 -2.377 -7.558 1.00 0.86 H new ATOM 886 N ASP A 57 -8.937 1.598 -7.285 1.00 0.68 N ATOM 887 CA ASP A 57 -9.679 2.838 -7.363 1.00 0.74 C ATOM 888 C ASP A 57 -9.580 3.563 -6.028 1.00 0.63 C ATOM 889 O ASP A 57 -9.381 4.776 -6.001 1.00 0.68 O ATOM 890 CB ASP A 57 -11.138 2.539 -7.728 1.00 0.87 C ATOM 891 CG ASP A 57 -11.233 1.454 -8.794 1.00 2.26 C ATOM 892 OD1 ASP A 57 -10.957 0.291 -8.404 1.00 3.04 O ATOM 893 OD2 ASP A 57 -11.424 1.807 -9.976 1.00 3.63 O ATOM 0 H ASP A 57 -9.493 0.787 -7.555 1.00 0.68 H new ATOM 0 HA ASP A 57 -9.261 3.481 -8.137 1.00 0.74 H new ATOM 0 HB2 ASP A 57 -11.680 2.224 -6.837 1.00 0.87 H new ATOM 0 HB3 ASP A 57 -11.618 3.449 -8.089 1.00 0.87 H new ATOM 898 N TRP A 58 -9.674 2.820 -4.922 1.00 0.56 N ATOM 899 CA TRP A 58 -9.502 3.382 -3.597 1.00 0.52 C ATOM 900 C TRP A 58 -8.034 3.683 -3.330 1.00 0.50 C ATOM 901 O TRP A 58 -7.724 4.733 -2.791 1.00 0.55 O ATOM 902 CB TRP A 58 -10.085 2.468 -2.526 1.00 0.52 C ATOM 903 CG TRP A 58 -10.076 3.040 -1.145 1.00 0.53 C ATOM 904 CD1 TRP A 58 -10.955 3.945 -0.669 1.00 0.71 C ATOM 905 CD2 TRP A 58 -9.128 2.802 -0.066 1.00 0.47 C ATOM 906 NE1 TRP A 58 -10.663 4.233 0.647 1.00 0.74 N ATOM 907 CE2 TRP A 58 -9.560 3.528 1.082 1.00 0.63 C ATOM 908 CE3 TRP A 58 -7.921 2.080 0.042 1.00 0.42 C ATOM 909 CZ2 TRP A 58 -8.862 3.482 2.297 1.00 0.74 C ATOM 910 CZ3 TRP A 58 -7.200 2.049 1.248 1.00 0.57 C ATOM 911 CH2 TRP A 58 -7.692 2.714 2.383 1.00 0.71 C ATOM 0 H TRP A 58 -9.870 1.819 -4.928 1.00 0.56 H new ATOM 0 HA TRP A 58 -10.053 4.321 -3.554 1.00 0.52 H new ATOM 0 HB2 TRP A 58 -11.112 2.223 -2.796 1.00 0.52 H new ATOM 0 HB3 TRP A 58 -9.525 1.533 -2.521 1.00 0.52 H new ATOM 0 HD1 TRP A 58 -11.766 4.379 -1.234 1.00 0.71 H new ATOM 0 HE1 TRP A 58 -11.194 4.884 1.225 1.00 0.74 H new ATOM 0 HE3 TRP A 58 -7.545 1.542 -0.816 1.00 0.42 H new ATOM 0 HZ2 TRP A 58 -9.221 4.031 3.155 1.00 0.74 H new ATOM 0 HZ3 TRP A 58 -6.265 1.512 1.302 1.00 0.57 H new ATOM 0 HH2 TRP A 58 -7.168 2.634 3.324 1.00 0.71 H new ATOM 922 N LEU A 59 -7.096 2.811 -3.690 1.00 0.49 N ATOM 923 CA LEU A 59 -5.690 3.159 -3.513 1.00 0.55 C ATOM 924 C LEU A 59 -5.331 4.481 -4.216 1.00 0.70 C ATOM 925 O LEU A 59 -4.544 5.262 -3.684 1.00 0.86 O ATOM 926 CB LEU A 59 -4.784 1.991 -3.925 1.00 0.60 C ATOM 927 CG LEU A 59 -4.319 1.176 -2.709 1.00 0.63 C ATOM 928 CD1 LEU A 59 -3.594 -0.083 -3.172 1.00 0.74 C ATOM 929 CD2 LEU A 59 -3.369 1.932 -1.771 1.00 0.79 C ATOM 0 H LEU A 59 -7.273 1.890 -4.092 1.00 0.49 H new ATOM 0 HA LEU A 59 -5.514 3.336 -2.452 1.00 0.55 H new ATOM 0 HB2 LEU A 59 -5.321 1.340 -4.615 1.00 0.60 H new ATOM 0 HB3 LEU A 59 -3.915 2.375 -4.459 1.00 0.60 H new ATOM 0 HG LEU A 59 -5.229 0.949 -2.153 1.00 0.63 H new ATOM 0 HD11 LEU A 59 -3.268 -0.655 -2.304 1.00 0.74 H new ATOM 0 HD12 LEU A 59 -4.269 -0.691 -3.774 1.00 0.74 H new ATOM 0 HD13 LEU A 59 -2.726 0.196 -3.770 1.00 0.74 H new ATOM 0 HD21 LEU A 59 -3.089 1.286 -0.939 1.00 0.79 H new ATOM 0 HD22 LEU A 59 -2.474 2.226 -2.319 1.00 0.79 H new ATOM 0 HD23 LEU A 59 -3.868 2.822 -1.387 1.00 0.79 H new ATOM 941 N LEU A 60 -5.929 4.757 -5.379 1.00 0.76 N ATOM 942 CA LEU A 60 -5.748 6.005 -6.119 1.00 0.90 C ATOM 943 C LEU A 60 -6.558 7.170 -5.524 1.00 0.93 C ATOM 944 O LEU A 60 -5.997 8.234 -5.274 1.00 1.06 O ATOM 945 CB LEU A 60 -6.092 5.777 -7.598 1.00 1.03 C ATOM 946 CG LEU A 60 -4.911 5.124 -8.331 1.00 1.30 C ATOM 947 CD1 LEU A 60 -5.381 4.474 -9.635 1.00 1.82 C ATOM 948 CD2 LEU A 60 -3.808 6.152 -8.627 1.00 1.65 C ATOM 0 H LEU A 60 -6.564 4.105 -5.839 1.00 0.76 H new ATOM 0 HA LEU A 60 -4.702 6.298 -6.035 1.00 0.90 H new ATOM 0 HB2 LEU A 60 -6.974 5.141 -7.678 1.00 1.03 H new ATOM 0 HB3 LEU A 60 -6.340 6.727 -8.070 1.00 1.03 H new ATOM 0 HG LEU A 60 -4.499 4.354 -7.679 1.00 1.30 H new ATOM 0 HD11 LEU A 60 -4.531 4.016 -10.141 1.00 1.82 H new ATOM 0 HD12 LEU A 60 -6.125 3.709 -9.413 1.00 1.82 H new ATOM 0 HD13 LEU A 60 -5.822 5.233 -10.281 1.00 1.82 H new ATOM 0 HD21 LEU A 60 -2.984 5.662 -9.146 1.00 1.65 H new ATOM 0 HD22 LEU A 60 -4.211 6.947 -9.254 1.00 1.65 H new ATOM 0 HD23 LEU A 60 -3.446 6.576 -7.691 1.00 1.65 H new ATOM 960 N ASN A 61 -7.853 6.972 -5.254 1.00 0.88 N ATOM 961 CA ASN A 61 -8.722 7.992 -4.662 1.00 0.95 C ATOM 962 C ASN A 61 -8.530 8.071 -3.151 1.00 1.01 C ATOM 963 O ASN A 61 -8.099 9.094 -2.619 1.00 1.76 O ATOM 964 CB ASN A 61 -10.209 7.702 -4.913 1.00 1.65 C ATOM 965 CG ASN A 61 -10.658 7.994 -6.335 1.00 1.73 C ATOM 966 OD1 ASN A 61 -11.079 9.104 -6.642 1.00 2.40 O ATOM 967 ND2 ASN A 61 -10.617 6.992 -7.204 1.00 1.67 N ATOM 0 H ASN A 61 -8.331 6.091 -5.442 1.00 0.88 H new ATOM 0 HA ASN A 61 -8.441 8.931 -5.139 1.00 0.95 H new ATOM 0 HB2 ASN A 61 -10.409 6.655 -4.686 1.00 1.65 H new ATOM 0 HB3 ASN A 61 -10.807 8.297 -4.223 1.00 1.65 H new ATOM 0 HD21 ASN A 61 -10.942 7.133 -8.161 1.00 1.67 H new ATOM 0 HD22 ASN A 61 -10.261 6.081 -6.915 1.00 1.67 H new ATOM 974 N GLY A 62 -8.875 6.997 -2.452 1.00 0.84 N ATOM 975 CA GLY A 62 -8.725 6.885 -1.016 1.00 1.52 C ATOM 976 C GLY A 62 -10.028 7.035 -0.266 1.00 1.09 C ATOM 977 O GLY A 62 -10.030 7.019 0.965 1.00 2.01 O ATOM 0 H GLY A 62 -9.275 6.163 -2.882 1.00 0.84 H new ATOM 0 HA2 GLY A 62 -8.286 5.916 -0.778 1.00 1.52 H new ATOM 0 HA3 GLY A 62 -8.025 7.646 -0.670 1.00 1.52 H new