USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=12 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 -140:sc= 1.72 USER MOD Set 1.2: A 27 THR OG1 : rot 180:sc= 0.0471 USER MOD Set 1.3: A 30 SER OG : rot 81:sc= 1.09 USER MOD Single : A 3 SER OG : rot 54:sc= 0.0108 USER MOD Single : A 4 SER OG : rot 180:sc= 0.0353 USER MOD Single : A 7 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.627) USER MOD Single : A 8 SER OG : rot 88:sc= 1.24 USER MOD Single : A 9 LYS NZ :NH3+ 168:sc= 0.577 (180deg=0.168) USER MOD Single : A 12 GLN : amide:sc= -0.164 X(o=-0.16,f=-0.63) USER MOD Single : A 16 ASN : amide:sc= 1.63 K(o=1.6,f=-5.7!) USER MOD Single : A 17 GLN : amide:sc= 1.23 K(o=1.2,f=-0.24) USER MOD Single : A 22 GLN : amide:sc= -0.267 K(o=-0.27,f=-1.2) 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=-0.7) USER MOD Single : A 29 GLN : amide:sc= -0.777 X(o=-0.78,f=-0.7) USER MOD Single : A 33 GLN : amide:sc= 0.261 X(o=0.26,f=0) USER MOD Single : A 36 ASN : amide:sc= -1.22 K(o=-1.2,f=-9.7!) 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+ -170:sc= 0 (180deg=-0.169) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0.134 USER MOD Single : A 61 ASN : amide:sc= 0.904 K(o=0.9,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -2.377 9.548 1.830 1.00 1.36 N ATOM 13 CA ILE A 2 -1.998 8.325 1.139 1.00 1.23 C ATOM 14 C ILE A 2 -1.332 7.361 2.121 1.00 0.95 C ATOM 15 O ILE A 2 -1.839 6.263 2.351 1.00 0.89 O ATOM 16 CB ILE A 2 -1.150 8.658 -0.105 1.00 1.60 C ATOM 17 CG1 ILE A 2 -0.869 7.385 -0.918 1.00 1.57 C ATOM 18 CG2 ILE A 2 0.168 9.402 0.176 1.00 3.02 C ATOM 19 CD1 ILE A 2 -1.471 7.438 -2.325 1.00 1.94 C ATOM 0 HA ILE A 2 -2.880 7.807 0.761 1.00 1.23 H new ATOM 0 HB ILE A 2 -1.759 9.357 -0.678 1.00 1.60 H new ATOM 0 HG12 ILE A 2 0.208 7.237 -0.993 1.00 1.57 H new ATOM 0 HG13 ILE A 2 -1.272 6.523 -0.387 1.00 1.57 H new ATOM 0 HG21 ILE A 2 0.688 9.588 -0.764 1.00 3.02 H new ATOM 0 HG22 ILE A 2 -0.048 10.352 0.666 1.00 3.02 H new ATOM 0 HG23 ILE A 2 0.798 8.794 0.825 1.00 3.02 H new ATOM 0 HD11 ILE A 2 -1.242 6.513 -2.854 1.00 1.94 H new ATOM 0 HD12 ILE A 2 -2.552 7.557 -2.254 1.00 1.94 H new ATOM 0 HD13 ILE A 2 -1.048 8.282 -2.870 1.00 1.94 H new ATOM 31 N SER A 3 -0.243 7.808 2.756 1.00 0.84 N ATOM 32 CA SER A 3 0.461 7.010 3.744 1.00 0.62 C ATOM 33 C SER A 3 -0.496 6.548 4.838 1.00 0.57 C ATOM 34 O SER A 3 -0.488 5.376 5.213 1.00 0.52 O ATOM 35 CB SER A 3 1.672 7.778 4.304 1.00 0.79 C ATOM 36 OG SER A 3 2.244 7.123 5.424 1.00 2.04 O ATOM 0 H SER A 3 0.167 8.728 2.595 1.00 0.84 H new ATOM 0 HA SER A 3 0.852 6.114 3.262 1.00 0.62 H new ATOM 0 HB2 SER A 3 2.425 7.886 3.524 1.00 0.79 H new ATOM 0 HB3 SER A 3 1.363 8.783 4.591 1.00 0.79 H new ATOM 0 HG SER A 3 2.462 6.198 5.186 1.00 2.04 H new ATOM 42 N SER A 4 -1.369 7.447 5.307 1.00 0.66 N ATOM 43 CA SER A 4 -2.370 7.082 6.287 1.00 0.66 C ATOM 44 C SER A 4 -3.193 5.887 5.813 1.00 0.62 C ATOM 45 O SER A 4 -3.490 5.025 6.622 1.00 0.59 O ATOM 46 CB SER A 4 -3.318 8.248 6.599 1.00 0.75 C ATOM 47 OG SER A 4 -2.750 9.528 6.400 1.00 1.93 O ATOM 0 H SER A 4 -1.394 8.425 5.019 1.00 0.66 H new ATOM 0 HA SER A 4 -1.830 6.817 7.196 1.00 0.66 H new ATOM 0 HB2 SER A 4 -4.206 8.156 5.974 1.00 0.75 H new ATOM 0 HB3 SER A 4 -3.647 8.166 7.635 1.00 0.75 H new ATOM 0 HG SER A 4 -3.412 10.217 6.617 1.00 1.93 H new ATOM 53 N ARG A 5 -3.606 5.826 4.545 1.00 0.65 N ATOM 54 CA ARG A 5 -4.468 4.735 4.100 1.00 0.68 C ATOM 55 C ARG A 5 -3.710 3.414 4.170 1.00 0.54 C ATOM 56 O ARG A 5 -4.163 2.448 4.786 1.00 0.48 O ATOM 57 CB ARG A 5 -5.011 4.967 2.684 1.00 0.82 C ATOM 58 CG ARG A 5 -5.359 6.428 2.409 1.00 1.10 C ATOM 59 CD ARG A 5 -6.404 6.573 1.297 1.00 1.18 C ATOM 60 NE ARG A 5 -5.852 7.171 0.066 1.00 1.10 N ATOM 61 CZ ARG A 5 -5.595 8.478 -0.098 1.00 1.96 C ATOM 62 NH1 ARG A 5 -5.677 9.296 0.957 1.00 3.10 N ATOM 63 NH2 ARG A 5 -5.256 8.960 -1.298 1.00 2.23 N ATOM 0 H ARG A 5 -3.363 6.505 3.824 1.00 0.65 H new ATOM 0 HA ARG A 5 -5.327 4.697 4.770 1.00 0.68 H new ATOM 0 HB2 ARG A 5 -4.270 4.633 1.958 1.00 0.82 H new ATOM 0 HB3 ARG A 5 -5.900 4.354 2.537 1.00 0.82 H new ATOM 0 HG2 ARG A 5 -5.736 6.888 3.322 1.00 1.10 H new ATOM 0 HG3 ARG A 5 -4.455 6.969 2.129 1.00 1.10 H new ATOM 0 HD2 ARG A 5 -6.818 5.592 1.064 1.00 1.18 H new ATOM 0 HD3 ARG A 5 -7.227 7.190 1.657 1.00 1.18 H new ATOM 0 HE ARG A 5 -5.652 6.547 -0.715 1.00 1.10 H new ATOM 0 HH11 ARG A 5 -5.932 8.924 1.872 1.00 3.10 H new ATOM 0 HH12 ARG A 5 -5.484 10.292 0.847 1.00 3.10 H new ATOM 0 HH21 ARG A 5 -5.191 8.333 -2.100 1.00 2.23 H new ATOM 0 HH22 ARG A 5 -5.063 9.955 -1.412 1.00 2.23 H new ATOM 77 N VAL A 6 -2.540 3.405 3.529 1.00 0.55 N ATOM 78 CA VAL A 6 -1.694 2.230 3.425 1.00 0.51 C ATOM 79 C VAL A 6 -1.396 1.736 4.851 1.00 0.42 C ATOM 80 O VAL A 6 -1.597 0.561 5.157 1.00 0.46 O ATOM 81 CB VAL A 6 -0.418 2.568 2.620 1.00 0.64 C ATOM 82 CG1 VAL A 6 0.433 1.318 2.338 1.00 0.75 C ATOM 83 CG2 VAL A 6 -0.688 3.268 1.270 1.00 1.13 C ATOM 0 H VAL A 6 -2.155 4.227 3.064 1.00 0.55 H new ATOM 0 HA VAL A 6 -2.190 1.426 2.881 1.00 0.51 H new ATOM 0 HB VAL A 6 0.119 3.263 3.265 1.00 0.64 H new ATOM 0 HG11 VAL A 6 1.319 1.602 1.770 1.00 0.75 H new ATOM 0 HG12 VAL A 6 0.736 0.864 3.281 1.00 0.75 H new ATOM 0 HG13 VAL A 6 -0.153 0.601 1.762 1.00 0.75 H new ATOM 0 HG21 VAL A 6 0.259 3.470 0.769 1.00 1.13 H new ATOM 0 HG22 VAL A 6 -1.301 2.622 0.641 1.00 1.13 H new ATOM 0 HG23 VAL A 6 -1.213 4.207 1.446 1.00 1.13 H new ATOM 93 N LYS A 7 -0.938 2.635 5.732 1.00 0.40 N ATOM 94 CA LYS A 7 -0.613 2.315 7.117 1.00 0.43 C ATOM 95 C LYS A 7 -1.857 1.890 7.893 1.00 0.40 C ATOM 96 O LYS A 7 -1.828 0.840 8.517 1.00 0.44 O ATOM 97 CB LYS A 7 0.116 3.490 7.784 1.00 0.59 C ATOM 98 CG LYS A 7 0.741 3.073 9.127 1.00 0.87 C ATOM 99 CD LYS A 7 1.650 4.189 9.669 1.00 1.35 C ATOM 100 CE LYS A 7 2.586 3.709 10.792 1.00 2.30 C ATOM 101 NZ LYS A 7 1.869 3.345 12.032 1.00 3.06 N ATOM 0 H LYS A 7 -0.783 3.615 5.494 1.00 0.40 H new ATOM 0 HA LYS A 7 0.066 1.463 7.125 1.00 0.43 H new ATOM 0 HB2 LYS A 7 0.895 3.862 7.118 1.00 0.59 H new ATOM 0 HB3 LYS A 7 -0.584 4.310 7.946 1.00 0.59 H new ATOM 0 HG2 LYS A 7 -0.046 2.855 9.849 1.00 0.87 H new ATOM 0 HG3 LYS A 7 1.318 2.157 8.997 1.00 0.87 H new ATOM 0 HD2 LYS A 7 2.249 4.592 8.852 1.00 1.35 H new ATOM 0 HD3 LYS A 7 1.031 5.005 10.043 1.00 1.35 H new ATOM 0 HE2 LYS A 7 3.152 2.846 10.441 1.00 2.30 H new ATOM 0 HE3 LYS A 7 3.308 4.494 11.015 1.00 2.30 H new ATOM 0 HZ1 LYS A 7 2.250 3.896 12.828 1.00 3.06 H new ATOM 0 HZ2 LYS A 7 0.856 3.552 11.921 1.00 3.06 H new ATOM 0 HZ3 LYS A 7 1.996 2.330 12.221 1.00 3.06 H new ATOM 115 N SER A 8 -2.935 2.677 7.877 1.00 0.42 N ATOM 116 CA SER A 8 -4.183 2.359 8.571 1.00 0.46 C ATOM 117 C SER A 8 -4.607 0.929 8.273 1.00 0.42 C ATOM 118 O SER A 8 -4.904 0.162 9.191 1.00 0.43 O ATOM 119 CB SER A 8 -5.323 3.308 8.175 1.00 0.55 C ATOM 120 OG SER A 8 -5.089 4.605 8.685 1.00 1.50 O ATOM 0 H SER A 8 -2.965 3.564 7.375 1.00 0.42 H new ATOM 0 HA SER A 8 -3.990 2.479 9.637 1.00 0.46 H new ATOM 0 HB2 SER A 8 -5.410 3.348 7.089 1.00 0.55 H new ATOM 0 HB3 SER A 8 -6.270 2.927 8.556 1.00 0.55 H new ATOM 0 HG SER A 8 -4.547 5.114 8.047 1.00 1.50 H new ATOM 126 N LYS A 9 -4.628 0.557 6.987 1.00 0.41 N ATOM 127 CA LYS A 9 -5.058 -0.777 6.651 1.00 0.42 C ATOM 128 C LYS A 9 -4.029 -1.782 7.197 1.00 0.37 C ATOM 129 O LYS A 9 -4.414 -2.801 7.758 1.00 0.40 O ATOM 130 CB LYS A 9 -5.305 -0.866 5.142 1.00 0.50 C ATOM 131 CG LYS A 9 -6.231 -2.051 4.807 1.00 0.70 C ATOM 132 CD LYS A 9 -7.715 -1.679 4.861 1.00 1.14 C ATOM 133 CE LYS A 9 -8.603 -2.925 5.049 1.00 0.92 C ATOM 134 NZ LYS A 9 -8.735 -3.790 3.849 1.00 1.91 N ATOM 0 H LYS A 9 -4.360 1.146 6.199 1.00 0.41 H new ATOM 0 HA LYS A 9 -6.009 -1.030 7.120 1.00 0.42 H new ATOM 0 HB2 LYS A 9 -5.752 0.062 4.787 1.00 0.50 H new ATOM 0 HB3 LYS A 9 -4.355 -0.982 4.620 1.00 0.50 H new ATOM 0 HG2 LYS A 9 -5.991 -2.424 3.811 1.00 0.70 H new ATOM 0 HG3 LYS A 9 -6.040 -2.865 5.507 1.00 0.70 H new ATOM 0 HD2 LYS A 9 -7.887 -0.981 5.681 1.00 1.14 H new ATOM 0 HD3 LYS A 9 -7.996 -1.166 3.941 1.00 1.14 H new ATOM 0 HE2 LYS A 9 -8.197 -3.522 5.865 1.00 0.92 H new ATOM 0 HE3 LYS A 9 -9.597 -2.601 5.355 1.00 0.92 H new ATOM 0 HZ1 LYS A 9 -9.173 -4.694 4.119 1.00 1.91 H new ATOM 0 HZ2 LYS A 9 -9.331 -3.314 3.142 1.00 1.91 H new ATOM 0 HZ3 LYS A 9 -7.794 -3.969 3.445 1.00 1.91 H new ATOM 148 N ARG A 10 -2.729 -1.478 7.081 1.00 0.35 N ATOM 149 CA ARG A 10 -1.647 -2.257 7.692 1.00 0.36 C ATOM 150 C ARG A 10 -1.937 -2.530 9.179 1.00 0.37 C ATOM 151 O ARG A 10 -1.841 -3.669 9.636 1.00 0.43 O ATOM 152 CB ARG A 10 -0.314 -1.502 7.502 1.00 0.37 C ATOM 153 CG ARG A 10 0.902 -2.365 7.152 1.00 0.75 C ATOM 154 CD ARG A 10 1.800 -1.637 6.142 1.00 1.21 C ATOM 155 NE ARG A 10 2.414 -0.416 6.705 1.00 0.96 N ATOM 156 CZ ARG A 10 2.400 0.830 6.201 1.00 2.17 C ATOM 157 NH1 ARG A 10 1.729 1.121 5.090 1.00 3.74 N ATOM 158 NH2 ARG A 10 3.056 1.804 6.832 1.00 2.16 N ATOM 0 H ARG A 10 -2.396 -0.672 6.552 1.00 0.35 H new ATOM 0 HA ARG A 10 -1.575 -3.228 7.201 1.00 0.36 H new ATOM 0 HB2 ARG A 10 -0.448 -0.761 6.714 1.00 0.37 H new ATOM 0 HB3 ARG A 10 -0.095 -0.955 8.419 1.00 0.37 H new ATOM 0 HG2 ARG A 10 1.468 -2.591 8.056 1.00 0.75 H new ATOM 0 HG3 ARG A 10 0.573 -3.317 6.736 1.00 0.75 H new ATOM 0 HD2 ARG A 10 2.586 -2.313 5.807 1.00 1.21 H new ATOM 0 HD3 ARG A 10 1.212 -1.372 5.263 1.00 1.21 H new ATOM 0 HE ARG A 10 2.911 -0.534 7.588 1.00 0.96 H new ATOM 0 HH11 ARG A 10 1.210 0.391 4.602 1.00 3.74 H new ATOM 0 HH12 ARG A 10 1.733 2.074 4.727 1.00 3.74 H new ATOM 0 HH21 ARG A 10 3.565 1.602 7.692 1.00 2.16 H new ATOM 0 HH22 ARG A 10 3.049 2.751 6.454 1.00 2.16 H new ATOM 172 N ILE A 11 -2.316 -1.481 9.918 1.00 0.39 N ATOM 173 CA ILE A 11 -2.609 -1.549 11.342 1.00 0.45 C ATOM 174 C ILE A 11 -3.815 -2.451 11.571 1.00 0.45 C ATOM 175 O ILE A 11 -3.718 -3.386 12.358 1.00 0.49 O ATOM 176 CB ILE A 11 -2.816 -0.151 11.949 1.00 0.55 C ATOM 177 CG1 ILE A 11 -1.601 0.772 11.757 1.00 0.84 C ATOM 178 CG2 ILE A 11 -3.120 -0.226 13.454 1.00 1.09 C ATOM 179 CD1 ILE A 11 -0.236 0.075 11.782 1.00 1.48 C ATOM 0 H ILE A 11 -2.428 -0.545 9.529 1.00 0.39 H new ATOM 0 HA ILE A 11 -1.750 -1.980 11.856 1.00 0.45 H new ATOM 0 HB ILE A 11 -3.667 0.267 11.411 1.00 0.55 H new ATOM 0 HG12 ILE A 11 -1.707 1.291 10.805 1.00 0.84 H new ATOM 0 HG13 ILE A 11 -1.616 1.532 12.538 1.00 0.84 H new ATOM 0 HG21 ILE A 11 -3.260 0.781 13.848 1.00 1.09 H new ATOM 0 HG22 ILE A 11 -4.028 -0.807 13.613 1.00 1.09 H new ATOM 0 HG23 ILE A 11 -2.288 -0.705 13.970 1.00 1.09 H new ATOM 0 HD11 ILE A 11 0.552 0.814 11.638 1.00 1.48 H new ATOM 0 HD12 ILE A 11 -0.098 -0.420 12.743 1.00 1.48 H new ATOM 0 HD13 ILE A 11 -0.190 -0.665 10.983 1.00 1.48 H new ATOM 191 N GLN A 12 -4.941 -2.196 10.897 1.00 0.46 N ATOM 192 CA GLN A 12 -6.123 -3.032 11.102 1.00 0.54 C ATOM 193 C GLN A 12 -5.829 -4.501 10.755 1.00 0.52 C ATOM 194 O GLN A 12 -6.336 -5.406 11.410 1.00 0.60 O ATOM 195 CB GLN A 12 -7.367 -2.457 10.399 1.00 0.69 C ATOM 196 CG GLN A 12 -7.588 -2.976 8.976 1.00 1.82 C ATOM 197 CD GLN A 12 -8.826 -2.361 8.338 1.00 2.16 C ATOM 198 OE1 GLN A 12 -8.826 -1.193 7.966 1.00 2.92 O ATOM 199 NE2 GLN A 12 -9.882 -3.149 8.156 1.00 2.89 N ATOM 0 H GLN A 12 -5.057 -1.439 10.223 1.00 0.46 H new ATOM 0 HA GLN A 12 -6.371 -3.019 12.163 1.00 0.54 H new ATOM 0 HB2 GLN A 12 -8.247 -2.690 10.998 1.00 0.69 H new ATOM 0 HB3 GLN A 12 -7.281 -1.371 10.367 1.00 0.69 H new ATOM 0 HG2 GLN A 12 -6.714 -2.749 8.366 1.00 1.82 H new ATOM 0 HG3 GLN A 12 -7.690 -4.061 8.996 1.00 1.82 H new ATOM 0 HE21 GLN A 12 -9.857 -4.118 8.475 1.00 2.89 H new ATOM 0 HE22 GLN A 12 -10.717 -2.785 7.698 1.00 2.89 H new ATOM 208 N LEU A 13 -5.002 -4.734 9.728 1.00 0.46 N ATOM 209 CA LEU A 13 -4.489 -6.057 9.369 1.00 0.49 C ATOM 210 C LEU A 13 -3.565 -6.617 10.455 1.00 0.50 C ATOM 211 O LEU A 13 -3.474 -7.831 10.618 1.00 0.60 O ATOM 212 CB LEU A 13 -3.746 -5.969 8.023 1.00 0.49 C ATOM 213 CG LEU A 13 -4.590 -6.312 6.781 1.00 0.60 C ATOM 214 CD1 LEU A 13 -4.504 -7.807 6.448 1.00 1.69 C ATOM 215 CD2 LEU A 13 -6.054 -5.863 6.866 1.00 1.75 C ATOM 0 H LEU A 13 -4.666 -3.993 9.113 1.00 0.46 H new ATOM 0 HA LEU A 13 -5.333 -6.741 9.277 1.00 0.49 H new ATOM 0 HB2 LEU A 13 -3.355 -4.958 7.908 1.00 0.49 H new ATOM 0 HB3 LEU A 13 -2.888 -6.641 8.056 1.00 0.49 H new ATOM 0 HG LEU A 13 -4.149 -5.734 5.969 1.00 0.60 H new ATOM 0 HD11 LEU A 13 -5.110 -8.019 5.567 1.00 1.69 H new ATOM 0 HD12 LEU A 13 -3.467 -8.076 6.249 1.00 1.69 H new ATOM 0 HD13 LEU A 13 -4.874 -8.390 7.292 1.00 1.69 H new ATOM 0 HD21 LEU A 13 -6.575 -6.144 5.951 1.00 1.75 H new ATOM 0 HD22 LEU A 13 -6.533 -6.344 7.718 1.00 1.75 H new ATOM 0 HD23 LEU A 13 -6.096 -4.781 6.990 1.00 1.75 H new ATOM 227 N GLY A 14 -2.859 -5.742 11.170 1.00 0.45 N ATOM 228 CA GLY A 14 -1.938 -6.101 12.235 1.00 0.51 C ATOM 229 C GLY A 14 -0.552 -6.430 11.690 1.00 0.44 C ATOM 230 O GLY A 14 0.218 -7.101 12.372 1.00 0.56 O ATOM 0 H GLY A 14 -2.917 -4.735 11.016 1.00 0.45 H new ATOM 0 HA2 GLY A 14 -1.864 -5.278 12.946 1.00 0.51 H new ATOM 0 HA3 GLY A 14 -2.329 -6.960 12.781 1.00 0.51 H new ATOM 234 N LEU A 15 -0.231 -5.962 10.477 1.00 0.49 N ATOM 235 CA LEU A 15 1.047 -6.232 9.823 1.00 0.44 C ATOM 236 C LEU A 15 1.863 -4.944 9.731 1.00 0.46 C ATOM 237 O LEU A 15 1.359 -3.866 10.051 1.00 0.55 O ATOM 238 CB LEU A 15 0.813 -6.827 8.426 1.00 0.43 C ATOM 239 CG LEU A 15 -0.063 -8.091 8.414 1.00 0.53 C ATOM 240 CD1 LEU A 15 0.022 -8.723 7.026 1.00 0.74 C ATOM 241 CD2 LEU A 15 0.370 -9.151 9.433 1.00 0.83 C ATOM 0 H LEU A 15 -0.859 -5.381 9.921 1.00 0.49 H new ATOM 0 HA LEU A 15 1.605 -6.958 10.414 1.00 0.44 H new ATOM 0 HB2 LEU A 15 0.347 -6.070 7.795 1.00 0.43 H new ATOM 0 HB3 LEU A 15 1.778 -7.064 7.979 1.00 0.43 H new ATOM 0 HG LEU A 15 -1.073 -7.776 8.677 1.00 0.53 H new ATOM 0 HD11 LEU A 15 -0.593 -9.622 6.997 1.00 0.74 H new ATOM 0 HD12 LEU A 15 -0.337 -8.013 6.281 1.00 0.74 H new ATOM 0 HD13 LEU A 15 1.057 -8.985 6.808 1.00 0.74 H new ATOM 0 HD21 LEU A 15 -0.294 -10.013 9.366 1.00 0.83 H new ATOM 0 HD22 LEU A 15 1.392 -9.463 9.221 1.00 0.83 H new ATOM 0 HD23 LEU A 15 0.320 -8.732 10.438 1.00 0.83 H new ATOM 253 N ASN A 16 3.115 -5.047 9.274 1.00 0.50 N ATOM 254 CA ASN A 16 4.016 -3.912 9.063 1.00 0.55 C ATOM 255 C ASN A 16 4.369 -3.707 7.585 1.00 0.46 C ATOM 256 O ASN A 16 3.984 -4.492 6.724 1.00 0.45 O ATOM 257 CB ASN A 16 5.277 -4.060 9.921 1.00 0.63 C ATOM 258 CG ASN A 16 6.347 -4.906 9.241 1.00 0.77 C ATOM 259 OD1 ASN A 16 7.271 -4.367 8.639 1.00 1.84 O ATOM 260 ND2 ASN A 16 6.222 -6.222 9.289 1.00 1.31 N ATOM 0 H ASN A 16 3.539 -5.943 9.035 1.00 0.50 H new ATOM 0 HA ASN A 16 3.484 -3.015 9.379 1.00 0.55 H new ATOM 0 HB2 ASN A 16 5.683 -3.072 10.139 1.00 0.63 H new ATOM 0 HB3 ASN A 16 5.012 -4.513 10.876 1.00 0.63 H new ATOM 0 HD21 ASN A 16 6.904 -6.817 8.818 1.00 1.31 H new ATOM 0 HD22 ASN A 16 5.444 -6.642 9.797 1.00 1.31 H new ATOM 267 N GLN A 17 5.107 -2.630 7.294 1.00 0.40 N ATOM 268 CA GLN A 17 5.528 -2.243 5.947 1.00 0.37 C ATOM 269 C GLN A 17 6.254 -3.379 5.218 1.00 0.36 C ATOM 270 O GLN A 17 5.939 -3.661 4.064 1.00 0.39 O ATOM 271 CB GLN A 17 6.424 -1.005 6.035 1.00 0.39 C ATOM 272 CG GLN A 17 5.680 0.265 6.439 1.00 0.74 C ATOM 273 CD GLN A 17 6.654 1.359 6.860 1.00 1.33 C ATOM 274 OE1 GLN A 17 7.301 1.234 7.893 1.00 2.62 O ATOM 275 NE2 GLN A 17 6.767 2.430 6.090 1.00 0.87 N ATOM 0 H GLN A 17 5.437 -1.986 8.013 1.00 0.40 H new ATOM 0 HA GLN A 17 4.635 -2.015 5.365 1.00 0.37 H new ATOM 0 HB2 GLN A 17 7.220 -1.194 6.756 1.00 0.39 H new ATOM 0 HB3 GLN A 17 6.901 -0.844 5.068 1.00 0.39 H new ATOM 0 HG2 GLN A 17 5.072 0.616 5.605 1.00 0.74 H new ATOM 0 HG3 GLN A 17 4.998 0.045 7.260 1.00 0.74 H new ATOM 0 HE21 GLN A 17 6.215 2.505 5.236 1.00 0.87 H new ATOM 0 HE22 GLN A 17 7.407 3.181 6.351 1.00 0.87 H new ATOM 284 N ALA A 18 7.229 -4.020 5.866 1.00 0.41 N ATOM 285 CA ALA A 18 8.031 -5.065 5.242 1.00 0.49 C ATOM 286 C ALA A 18 7.165 -6.284 4.899 1.00 0.43 C ATOM 287 O ALA A 18 7.210 -6.794 3.779 1.00 0.41 O ATOM 288 CB ALA A 18 9.200 -5.437 6.159 1.00 0.62 C ATOM 0 H ALA A 18 7.481 -3.827 6.835 1.00 0.41 H new ATOM 0 HA ALA A 18 8.441 -4.691 4.304 1.00 0.49 H new ATOM 0 HB1 ALA A 18 9.797 -6.218 5.689 1.00 0.62 H new ATOM 0 HB2 ALA A 18 9.822 -4.558 6.330 1.00 0.62 H new ATOM 0 HB3 ALA A 18 8.814 -5.799 7.112 1.00 0.62 H new ATOM 294 N GLU A 19 6.347 -6.731 5.857 1.00 0.44 N ATOM 295 CA GLU A 19 5.361 -7.782 5.631 1.00 0.43 C ATOM 296 C GLU A 19 4.468 -7.420 4.452 1.00 0.37 C ATOM 297 O GLU A 19 4.226 -8.231 3.559 1.00 0.39 O ATOM 298 CB GLU A 19 4.473 -7.925 6.865 1.00 0.52 C ATOM 299 CG GLU A 19 5.076 -8.855 7.918 1.00 0.58 C ATOM 300 CD GLU A 19 4.284 -8.762 9.214 1.00 2.01 C ATOM 301 OE1 GLU A 19 3.978 -7.606 9.593 1.00 3.36 O ATOM 302 OE2 GLU A 19 4.006 -9.831 9.794 1.00 2.78 O ATOM 0 H GLU A 19 6.353 -6.371 6.811 1.00 0.44 H new ATOM 0 HA GLU A 19 5.891 -8.713 5.428 1.00 0.43 H new ATOM 0 HB2 GLU A 19 4.308 -6.942 7.306 1.00 0.52 H new ATOM 0 HB3 GLU A 19 3.498 -8.307 6.564 1.00 0.52 H new ATOM 0 HG2 GLU A 19 5.071 -9.882 7.553 1.00 0.58 H new ATOM 0 HG3 GLU A 19 6.117 -8.586 8.099 1.00 0.58 H new ATOM 309 N LEU A 20 3.946 -6.196 4.472 1.00 0.34 N ATOM 310 CA LEU A 20 3.084 -5.731 3.412 1.00 0.37 C ATOM 311 C LEU A 20 3.816 -5.864 2.077 1.00 0.36 C ATOM 312 O LEU A 20 3.291 -6.486 1.165 1.00 0.39 O ATOM 313 CB LEU A 20 2.631 -4.298 3.688 1.00 0.44 C ATOM 314 CG LEU A 20 1.283 -4.047 3.004 1.00 0.70 C ATOM 315 CD1 LEU A 20 0.144 -4.395 3.976 1.00 1.74 C ATOM 316 CD2 LEU A 20 1.189 -2.612 2.466 1.00 1.39 C ATOM 0 H LEU A 20 4.110 -5.516 5.214 1.00 0.34 H new ATOM 0 HA LEU A 20 2.183 -6.342 3.364 1.00 0.37 H new ATOM 0 HB2 LEU A 20 2.542 -4.134 4.762 1.00 0.44 H new ATOM 0 HB3 LEU A 20 3.375 -3.593 3.318 1.00 0.44 H new ATOM 0 HG LEU A 20 1.190 -4.697 2.134 1.00 0.70 H new ATOM 0 HD11 LEU A 20 -0.816 -4.217 3.491 1.00 1.74 H new ATOM 0 HD12 LEU A 20 0.217 -5.444 4.261 1.00 1.74 H new ATOM 0 HD13 LEU A 20 0.222 -3.771 4.866 1.00 1.74 H new ATOM 0 HD21 LEU A 20 0.221 -2.466 1.987 1.00 1.39 H new ATOM 0 HD22 LEU A 20 1.296 -1.907 3.290 1.00 1.39 H new ATOM 0 HD23 LEU A 20 1.983 -2.443 1.739 1.00 1.39 H new ATOM 328 N ALA A 21 5.042 -5.339 1.982 1.00 0.41 N ATOM 329 CA ALA A 21 5.914 -5.494 0.821 1.00 0.41 C ATOM 330 C ALA A 21 6.019 -6.946 0.359 1.00 0.38 C ATOM 331 O ALA A 21 5.875 -7.226 -0.831 1.00 0.37 O ATOM 332 CB ALA A 21 7.296 -4.910 1.114 1.00 0.48 C ATOM 0 H ALA A 21 5.461 -4.783 2.728 1.00 0.41 H new ATOM 0 HA ALA A 21 5.463 -4.938 -0.001 1.00 0.41 H new ATOM 0 HB1 ALA A 21 7.936 -5.033 0.240 1.00 0.48 H new ATOM 0 HB2 ALA A 21 7.201 -3.850 1.348 1.00 0.48 H new ATOM 0 HB3 ALA A 21 7.739 -5.431 1.963 1.00 0.48 H new ATOM 338 N GLN A 22 6.250 -7.874 1.291 1.00 0.40 N ATOM 339 CA GLN A 22 6.237 -9.294 0.967 1.00 0.47 C ATOM 340 C GLN A 22 4.907 -9.688 0.314 1.00 0.48 C ATOM 341 O GLN A 22 4.903 -10.265 -0.769 1.00 0.53 O ATOM 342 CB GLN A 22 6.541 -10.136 2.217 1.00 0.69 C ATOM 343 CG GLN A 22 8.051 -10.331 2.401 1.00 1.35 C ATOM 344 CD GLN A 22 8.651 -11.232 1.321 1.00 2.87 C ATOM 345 OE1 GLN A 22 7.965 -12.068 0.744 1.00 3.65 O ATOM 346 NE2 GLN A 22 9.936 -11.072 1.029 1.00 4.31 N ATOM 0 H GLN A 22 6.447 -7.665 2.270 1.00 0.40 H new ATOM 0 HA GLN A 22 7.024 -9.497 0.241 1.00 0.47 H new ATOM 0 HB2 GLN A 22 6.125 -9.647 3.098 1.00 0.69 H new ATOM 0 HB3 GLN A 22 6.054 -11.107 2.132 1.00 0.69 H new ATOM 0 HG2 GLN A 22 8.547 -9.360 2.379 1.00 1.35 H new ATOM 0 HG3 GLN A 22 8.243 -10.765 3.382 1.00 1.35 H new ATOM 0 HE21 GLN A 22 10.487 -10.370 1.522 1.00 4.31 H new ATOM 0 HE22 GLN A 22 10.372 -11.651 0.311 1.00 4.31 H new ATOM 355 N LYS A 23 3.776 -9.348 0.933 1.00 0.49 N ATOM 356 CA LYS A 23 2.458 -9.677 0.389 1.00 0.56 C ATOM 357 C LYS A 23 2.192 -8.980 -0.957 1.00 0.59 C ATOM 358 O LYS A 23 1.489 -9.523 -1.803 1.00 0.71 O ATOM 359 CB LYS A 23 1.369 -9.347 1.415 1.00 0.66 C ATOM 360 CG LYS A 23 1.537 -10.184 2.691 1.00 1.22 C ATOM 361 CD LYS A 23 0.583 -9.716 3.799 1.00 1.70 C ATOM 362 CE LYS A 23 -0.623 -10.641 4.020 1.00 1.71 C ATOM 363 NZ LYS A 23 -1.490 -10.752 2.830 1.00 3.05 N ATOM 0 H LYS A 23 3.747 -8.841 1.818 1.00 0.49 H new ATOM 0 HA LYS A 23 2.438 -10.748 0.189 1.00 0.56 H new ATOM 0 HB2 LYS A 23 1.410 -8.287 1.664 1.00 0.66 H new ATOM 0 HB3 LYS A 23 0.387 -9.535 0.980 1.00 0.66 H new ATOM 0 HG2 LYS A 23 1.349 -11.234 2.466 1.00 1.22 H new ATOM 0 HG3 LYS A 23 2.567 -10.113 3.042 1.00 1.22 H new ATOM 0 HD2 LYS A 23 1.140 -9.634 4.732 1.00 1.70 H new ATOM 0 HD3 LYS A 23 0.221 -8.717 3.554 1.00 1.70 H new ATOM 0 HE2 LYS A 23 -0.267 -11.633 4.297 1.00 1.71 H new ATOM 0 HE3 LYS A 23 -1.212 -10.268 4.858 1.00 1.71 H new ATOM 0 HZ1 LYS A 23 -2.286 -11.388 3.038 1.00 3.05 H new ATOM 0 HZ2 LYS A 23 -1.855 -9.812 2.578 1.00 3.05 H new ATOM 0 HZ3 LYS A 23 -0.940 -11.135 2.034 1.00 3.05 H new ATOM 377 N VAL A 24 2.763 -7.791 -1.156 1.00 0.50 N ATOM 378 CA VAL A 24 2.749 -7.053 -2.413 1.00 0.56 C ATOM 379 C VAL A 24 3.673 -7.738 -3.435 1.00 0.56 C ATOM 380 O VAL A 24 3.516 -7.549 -4.637 1.00 0.73 O ATOM 381 CB VAL A 24 3.192 -5.602 -2.143 1.00 0.51 C ATOM 382 CG1 VAL A 24 3.225 -4.731 -3.405 1.00 0.65 C ATOM 383 CG2 VAL A 24 2.331 -4.887 -1.091 1.00 0.72 C ATOM 0 H VAL A 24 3.266 -7.300 -0.417 1.00 0.50 H new ATOM 0 HA VAL A 24 1.743 -7.042 -2.832 1.00 0.56 H new ATOM 0 HB VAL A 24 4.206 -5.715 -1.759 1.00 0.51 H new ATOM 0 HG11 VAL A 24 3.545 -3.723 -3.143 1.00 0.65 H new ATOM 0 HG12 VAL A 24 3.924 -5.158 -4.124 1.00 0.65 H new ATOM 0 HG13 VAL A 24 2.229 -4.692 -3.847 1.00 0.65 H new ATOM 0 HG21 VAL A 24 2.698 -3.870 -0.950 1.00 0.72 H new ATOM 0 HG22 VAL A 24 1.295 -4.855 -1.429 1.00 0.72 H new ATOM 0 HG23 VAL A 24 2.388 -5.427 -0.146 1.00 0.72 H new ATOM 393 N GLY A 25 4.652 -8.521 -2.981 1.00 0.51 N ATOM 394 CA GLY A 25 5.628 -9.146 -3.856 1.00 0.59 C ATOM 395 C GLY A 25 6.597 -8.094 -4.388 1.00 0.57 C ATOM 396 O GLY A 25 6.975 -8.116 -5.558 1.00 0.70 O ATOM 0 H GLY A 25 4.786 -8.736 -1.993 1.00 0.51 H new ATOM 0 HA2 GLY A 25 6.176 -9.916 -3.313 1.00 0.59 H new ATOM 0 HA3 GLY A 25 5.122 -9.640 -4.686 1.00 0.59 H new ATOM 400 N THR A 26 7.008 -7.170 -3.516 1.00 0.45 N ATOM 401 CA THR A 26 8.045 -6.192 -3.802 1.00 0.47 C ATOM 402 C THR A 26 8.856 -5.977 -2.524 1.00 0.48 C ATOM 403 O THR A 26 8.839 -6.808 -1.618 1.00 0.58 O ATOM 404 CB THR A 26 7.430 -4.894 -4.368 1.00 0.51 C ATOM 405 OG1 THR A 26 8.452 -4.031 -4.834 1.00 0.62 O ATOM 406 CG2 THR A 26 6.560 -4.160 -3.345 1.00 0.49 C ATOM 0 H THR A 26 6.619 -7.084 -2.577 1.00 0.45 H new ATOM 0 HA THR A 26 8.722 -6.551 -4.577 1.00 0.47 H new ATOM 0 HB THR A 26 6.783 -5.185 -5.196 1.00 0.51 H new ATOM 0 HG1 THR A 26 8.237 -3.107 -4.589 1.00 0.62 H new ATOM 0 HG21 THR A 26 6.153 -3.255 -3.796 1.00 0.49 H new ATOM 0 HG22 THR A 26 5.742 -4.808 -3.031 1.00 0.49 H new ATOM 0 HG23 THR A 26 7.164 -3.893 -2.478 1.00 0.49 H new ATOM 414 N THR A 27 9.554 -4.850 -2.455 1.00 0.52 N ATOM 415 CA THR A 27 10.385 -4.435 -1.340 1.00 0.55 C ATOM 416 C THR A 27 9.718 -3.291 -0.579 1.00 0.58 C ATOM 417 O THR A 27 9.013 -2.484 -1.189 1.00 0.63 O ATOM 418 CB THR A 27 11.734 -4.001 -1.920 1.00 0.63 C ATOM 419 OG1 THR A 27 11.527 -3.172 -3.052 1.00 0.70 O ATOM 420 CG2 THR A 27 12.542 -5.234 -2.351 1.00 0.76 C ATOM 0 H THR A 27 9.553 -4.169 -3.215 1.00 0.52 H new ATOM 0 HA THR A 27 10.525 -5.251 -0.631 1.00 0.55 H new ATOM 0 HB THR A 27 12.282 -3.452 -1.154 1.00 0.63 H new ATOM 0 HG1 THR A 27 12.393 -2.896 -3.418 1.00 0.70 H new ATOM 0 HG21 THR A 27 13.500 -4.916 -2.762 1.00 0.76 H new ATOM 0 HG22 THR A 27 12.713 -5.877 -1.488 1.00 0.76 H new ATOM 0 HG23 THR A 27 11.987 -5.786 -3.110 1.00 0.76 H new ATOM 428 N GLN A 28 9.980 -3.197 0.735 1.00 0.59 N ATOM 429 CA GLN A 28 9.506 -2.125 1.613 1.00 0.62 C ATOM 430 C GLN A 28 9.639 -0.769 0.933 1.00 0.72 C ATOM 431 O GLN A 28 8.723 0.046 0.992 1.00 0.78 O ATOM 432 CB GLN A 28 10.302 -2.126 2.927 1.00 0.70 C ATOM 433 CG GLN A 28 9.851 -0.985 3.855 1.00 0.86 C ATOM 434 CD GLN A 28 10.556 -1.004 5.207 1.00 0.93 C ATOM 435 OE1 GLN A 28 11.544 -1.707 5.394 1.00 2.16 O ATOM 436 NE2 GLN A 28 10.050 -0.238 6.170 1.00 1.59 N ATOM 0 H GLN A 28 10.546 -3.889 1.227 1.00 0.59 H new ATOM 0 HA GLN A 28 8.453 -2.304 1.829 1.00 0.62 H new ATOM 0 HB2 GLN A 28 10.171 -3.082 3.433 1.00 0.70 H new ATOM 0 HB3 GLN A 28 11.365 -2.023 2.711 1.00 0.70 H new ATOM 0 HG2 GLN A 28 10.040 -0.030 3.366 1.00 0.86 H new ATOM 0 HG3 GLN A 28 8.775 -1.055 4.011 1.00 0.86 H new ATOM 0 HE21 GLN A 28 9.227 0.336 5.986 1.00 1.59 H new ATOM 0 HE22 GLN A 28 10.485 -0.225 7.093 1.00 1.59 H new ATOM 445 N GLN A 29 10.784 -0.554 0.281 1.00 0.75 N ATOM 446 CA GLN A 29 11.098 0.675 -0.422 1.00 0.81 C ATOM 447 C GLN A 29 9.955 1.130 -1.325 1.00 0.79 C ATOM 448 O GLN A 29 9.767 2.330 -1.491 1.00 0.85 O ATOM 449 CB GLN A 29 12.417 0.508 -1.206 1.00 0.86 C ATOM 450 CG GLN A 29 13.340 1.723 -1.046 1.00 1.72 C ATOM 451 CD GLN A 29 13.662 1.950 0.427 1.00 2.92 C ATOM 452 OE1 GLN A 29 14.250 1.088 1.073 1.00 3.80 O ATOM 453 NE2 GLN A 29 13.202 3.067 0.973 1.00 3.78 N ATOM 0 H GLN A 29 11.529 -1.249 0.231 1.00 0.75 H new ATOM 0 HA GLN A 29 11.231 1.465 0.317 1.00 0.81 H new ATOM 0 HB2 GLN A 29 12.933 -0.387 -0.860 1.00 0.86 H new ATOM 0 HB3 GLN A 29 12.194 0.359 -2.263 1.00 0.86 H new ATOM 0 HG2 GLN A 29 14.261 1.565 -1.607 1.00 1.72 H new ATOM 0 HG3 GLN A 29 12.861 2.610 -1.462 1.00 1.72 H new ATOM 0 HE21 GLN A 29 12.719 3.755 0.396 1.00 3.78 H new ATOM 0 HE22 GLN A 29 13.331 3.238 1.970 1.00 3.78 H new ATOM 462 N SER A 30 9.209 0.198 -1.922 1.00 0.82 N ATOM 463 CA SER A 30 8.035 0.518 -2.720 1.00 0.87 C ATOM 464 C SER A 30 6.967 1.208 -1.860 1.00 0.72 C ATOM 465 O SER A 30 6.473 2.277 -2.214 1.00 0.67 O ATOM 466 CB SER A 30 7.482 -0.762 -3.356 1.00 1.08 C ATOM 467 OG SER A 30 8.496 -1.463 -4.047 1.00 1.33 O ATOM 0 H SER A 30 9.407 -0.801 -1.862 1.00 0.82 H new ATOM 0 HA SER A 30 8.320 1.210 -3.512 1.00 0.87 H new ATOM 0 HB2 SER A 30 7.055 -1.401 -2.583 1.00 1.08 H new ATOM 0 HB3 SER A 30 6.675 -0.511 -4.044 1.00 1.08 H new ATOM 0 HG SER A 30 9.023 -1.989 -3.409 1.00 1.33 H new ATOM 473 N ILE A 31 6.597 0.596 -0.732 1.00 0.79 N ATOM 474 CA ILE A 31 5.599 1.118 0.178 1.00 0.77 C ATOM 475 C ILE A 31 6.083 2.431 0.776 1.00 0.59 C ATOM 476 O ILE A 31 5.352 3.409 0.713 1.00 0.62 O ATOM 477 CB ILE A 31 5.273 0.072 1.254 1.00 0.89 C ATOM 478 CG1 ILE A 31 4.494 -1.097 0.651 1.00 1.42 C ATOM 479 CG2 ILE A 31 4.403 0.693 2.354 1.00 0.97 C ATOM 480 CD1 ILE A 31 5.235 -1.952 -0.370 1.00 0.59 C ATOM 0 H ILE A 31 6.996 -0.292 -0.429 1.00 0.79 H new ATOM 0 HA ILE A 31 4.675 1.326 -0.362 1.00 0.77 H new ATOM 0 HB ILE A 31 6.218 -0.279 1.667 1.00 0.89 H new ATOM 0 HG12 ILE A 31 4.166 -1.744 1.464 1.00 1.42 H new ATOM 0 HG13 ILE A 31 3.596 -0.701 0.177 1.00 1.42 H new ATOM 0 HG21 ILE A 31 4.180 -0.060 3.110 1.00 0.97 H new ATOM 0 HG22 ILE A 31 4.938 1.523 2.816 1.00 0.97 H new ATOM 0 HG23 ILE A 31 3.472 1.058 1.919 1.00 0.97 H new ATOM 0 HD11 ILE A 31 4.578 -2.747 -0.724 1.00 0.59 H new ATOM 0 HD12 ILE A 31 5.539 -1.331 -1.212 1.00 0.59 H new ATOM 0 HD13 ILE A 31 6.118 -2.391 0.095 1.00 0.59 H new ATOM 492 N GLU A 32 7.303 2.468 1.316 1.00 0.51 N ATOM 493 CA GLU A 32 7.891 3.694 1.850 1.00 0.44 C ATOM 494 C GLU A 32 7.807 4.810 0.803 1.00 0.47 C ATOM 495 O GLU A 32 7.318 5.907 1.083 1.00 0.53 O ATOM 496 CB GLU A 32 9.344 3.432 2.269 1.00 0.56 C ATOM 497 CG GLU A 32 9.994 4.677 2.890 1.00 0.68 C ATOM 498 CD GLU A 32 11.507 4.548 2.961 1.00 1.91 C ATOM 499 OE1 GLU A 32 11.985 3.446 3.314 1.00 3.03 O ATOM 500 OE2 GLU A 32 12.172 5.531 2.572 1.00 2.97 O ATOM 0 H GLU A 32 7.908 1.651 1.394 1.00 0.51 H new ATOM 0 HA GLU A 32 7.335 4.014 2.731 1.00 0.44 H new ATOM 0 HB2 GLU A 32 9.373 2.612 2.986 1.00 0.56 H new ATOM 0 HB3 GLU A 32 9.921 3.116 1.400 1.00 0.56 H new ATOM 0 HG2 GLU A 32 9.731 5.556 2.301 1.00 0.68 H new ATOM 0 HG3 GLU A 32 9.595 4.834 3.892 1.00 0.68 H new ATOM 507 N GLN A 33 8.272 4.521 -0.418 1.00 0.55 N ATOM 508 CA GLN A 33 8.130 5.446 -1.527 1.00 0.66 C ATOM 509 C GLN A 33 6.672 5.880 -1.664 1.00 0.62 C ATOM 510 O GLN A 33 6.396 7.068 -1.784 1.00 0.68 O ATOM 511 CB GLN A 33 8.699 4.839 -2.819 1.00 0.89 C ATOM 512 CG GLN A 33 10.222 5.031 -2.835 1.00 2.05 C ATOM 513 CD GLN A 33 10.879 4.342 -4.022 1.00 2.21 C ATOM 514 OE1 GLN A 33 11.182 4.975 -5.027 1.00 2.73 O ATOM 515 NE2 GLN A 33 11.121 3.044 -3.894 1.00 2.77 N ATOM 0 H GLN A 33 8.749 3.651 -0.654 1.00 0.55 H new ATOM 0 HA GLN A 33 8.714 6.344 -1.327 1.00 0.66 H new ATOM 0 HB2 GLN A 33 8.453 3.779 -2.877 1.00 0.89 H new ATOM 0 HB3 GLN A 33 8.250 5.318 -3.689 1.00 0.89 H new ATOM 0 HG2 GLN A 33 10.451 6.096 -2.864 1.00 2.05 H new ATOM 0 HG3 GLN A 33 10.645 4.639 -1.910 1.00 2.05 H new ATOM 0 HE21 GLN A 33 10.852 2.557 -3.039 1.00 2.77 H new ATOM 0 HE22 GLN A 33 11.577 2.533 -4.650 1.00 2.77 H new ATOM 524 N LEU A 34 5.723 4.947 -1.640 1.00 0.65 N ATOM 525 CA LEU A 34 4.334 5.298 -1.888 1.00 0.73 C ATOM 526 C LEU A 34 3.862 6.252 -0.789 1.00 0.76 C ATOM 527 O LEU A 34 3.319 7.321 -1.060 1.00 0.89 O ATOM 528 CB LEU A 34 3.488 4.023 -1.978 1.00 0.89 C ATOM 529 CG LEU A 34 2.144 4.204 -2.694 1.00 0.91 C ATOM 530 CD1 LEU A 34 1.317 5.354 -2.159 1.00 2.22 C ATOM 531 CD2 LEU A 34 2.332 4.441 -4.199 1.00 2.44 C ATOM 0 H LEU A 34 5.890 3.958 -1.454 1.00 0.65 H new ATOM 0 HA LEU A 34 4.225 5.815 -2.842 1.00 0.73 H new ATOM 0 HB2 LEU A 34 4.062 3.256 -2.498 1.00 0.89 H new ATOM 0 HB3 LEU A 34 3.302 3.653 -0.970 1.00 0.89 H new ATOM 0 HG LEU A 34 1.613 3.271 -2.506 1.00 0.91 H new ATOM 0 HD11 LEU A 34 0.382 5.419 -2.715 1.00 2.22 H new ATOM 0 HD12 LEU A 34 1.101 5.187 -1.104 1.00 2.22 H new ATOM 0 HD13 LEU A 34 1.872 6.285 -2.273 1.00 2.22 H new ATOM 0 HD21 LEU A 34 1.358 4.565 -4.672 1.00 2.44 H new ATOM 0 HD22 LEU A 34 2.928 5.341 -4.354 1.00 2.44 H new ATOM 0 HD23 LEU A 34 2.844 3.586 -4.641 1.00 2.44 H new ATOM 543 N GLU A 35 4.146 5.888 0.456 1.00 0.73 N ATOM 544 CA GLU A 35 3.846 6.668 1.634 1.00 0.79 C ATOM 545 C GLU A 35 4.362 8.100 1.510 1.00 0.82 C ATOM 546 O GLU A 35 3.583 9.037 1.685 1.00 1.02 O ATOM 547 CB GLU A 35 4.401 5.944 2.865 1.00 0.76 C ATOM 548 CG GLU A 35 3.525 4.722 3.161 1.00 0.84 C ATOM 549 CD GLU A 35 3.983 3.951 4.375 1.00 1.46 C ATOM 550 OE1 GLU A 35 5.026 3.278 4.286 1.00 2.74 O ATOM 551 OE2 GLU A 35 3.231 3.991 5.374 1.00 2.29 O ATOM 0 H GLU A 35 4.610 5.006 0.673 1.00 0.73 H new ATOM 0 HA GLU A 35 2.765 6.757 1.745 1.00 0.79 H new ATOM 0 HB2 GLU A 35 5.431 5.635 2.688 1.00 0.76 H new ATOM 0 HB3 GLU A 35 4.413 6.616 3.723 1.00 0.76 H new ATOM 0 HG2 GLU A 35 2.495 5.047 3.310 1.00 0.84 H new ATOM 0 HG3 GLU A 35 3.528 4.061 2.295 1.00 0.84 H new ATOM 558 N ASN A 36 5.639 8.291 1.175 1.00 0.74 N ATOM 559 CA ASN A 36 6.166 9.642 0.980 1.00 0.84 C ATOM 560 C ASN A 36 5.787 10.254 -0.380 1.00 0.88 C ATOM 561 O ASN A 36 6.182 11.379 -0.672 1.00 0.98 O ATOM 562 CB ASN A 36 7.676 9.686 1.251 1.00 1.06 C ATOM 563 CG ASN A 36 8.518 8.998 0.181 1.00 1.50 C ATOM 564 OD1 ASN A 36 8.358 9.248 -1.006 1.00 2.98 O ATOM 565 ND2 ASN A 36 9.458 8.147 0.585 1.00 1.73 N ATOM 0 H ASN A 36 6.317 7.542 1.035 1.00 0.74 H new ATOM 0 HA ASN A 36 5.681 10.281 1.718 1.00 0.84 H new ATOM 0 HB2 ASN A 36 7.990 10.727 1.333 1.00 1.06 H new ATOM 0 HB3 ASN A 36 7.876 9.216 2.214 1.00 1.06 H new ATOM 0 HD21 ASN A 36 10.061 7.690 -0.100 1.00 1.73 H new ATOM 0 HD22 ASN A 36 9.576 7.952 1.579 1.00 1.73 H new ATOM 572 N GLY A 37 5.010 9.545 -1.206 1.00 0.94 N ATOM 573 CA GLY A 37 4.594 9.996 -2.527 1.00 1.31 C ATOM 574 C GLY A 37 5.760 10.147 -3.510 1.00 1.43 C ATOM 575 O GLY A 37 5.906 11.185 -4.152 1.00 1.81 O ATOM 0 H GLY A 37 4.648 8.623 -0.964 1.00 0.94 H new ATOM 0 HA2 GLY A 37 3.873 9.288 -2.935 1.00 1.31 H new ATOM 0 HA3 GLY A 37 4.081 10.953 -2.432 1.00 1.31 H new ATOM 579 N LYS A 38 6.553 9.087 -3.678 1.00 1.80 N ATOM 580 CA LYS A 38 7.690 9.035 -4.599 1.00 2.81 C ATOM 581 C LYS A 38 7.260 8.605 -6.004 1.00 2.68 C ATOM 582 O LYS A 38 8.059 8.712 -6.931 1.00 3.34 O ATOM 583 CB LYS A 38 8.791 8.108 -4.046 1.00 3.60 C ATOM 584 CG LYS A 38 9.955 8.857 -3.371 1.00 3.92 C ATOM 585 CD LYS A 38 11.218 8.871 -4.252 1.00 4.32 C ATOM 586 CE LYS A 38 11.996 10.192 -4.156 1.00 4.83 C ATOM 587 NZ LYS A 38 12.831 10.294 -2.939 1.00 5.52 N ATOM 0 H LYS A 38 6.418 8.217 -3.163 1.00 1.80 H new ATOM 0 HA LYS A 38 8.098 10.042 -4.682 1.00 2.81 H new ATOM 0 HB2 LYS A 38 8.347 7.422 -3.325 1.00 3.60 H new ATOM 0 HB3 LYS A 38 9.186 7.502 -4.861 1.00 3.60 H new ATOM 0 HG2 LYS A 38 9.651 9.881 -3.156 1.00 3.92 H new ATOM 0 HG3 LYS A 38 10.184 8.385 -2.415 1.00 3.92 H new ATOM 0 HD2 LYS A 38 11.870 8.048 -3.958 1.00 4.32 H new ATOM 0 HD3 LYS A 38 10.934 8.697 -5.290 1.00 4.32 H new ATOM 0 HE2 LYS A 38 12.633 10.295 -5.035 1.00 4.83 H new ATOM 0 HE3 LYS A 38 11.291 11.023 -4.175 1.00 4.83 H new ATOM 0 HZ1 LYS A 38 13.329 11.207 -2.935 1.00 5.52 H new ATOM 0 HZ2 LYS A 38 12.226 10.226 -2.096 1.00 5.52 H new ATOM 0 HZ3 LYS A 38 13.526 9.521 -2.929 1.00 5.52 H new ATOM 601 N THR A 39 6.025 8.128 -6.189 1.00 1.98 N ATOM 602 CA THR A 39 5.490 7.848 -7.513 1.00 1.85 C ATOM 603 C THR A 39 4.040 8.319 -7.577 1.00 1.79 C ATOM 604 O THR A 39 3.382 8.477 -6.548 1.00 1.84 O ATOM 605 CB THR A 39 5.661 6.364 -7.868 1.00 1.81 C ATOM 606 OG1 THR A 39 5.250 6.131 -9.203 1.00 2.60 O ATOM 607 CG2 THR A 39 4.874 5.435 -6.941 1.00 1.59 C ATOM 0 H THR A 39 5.377 7.928 -5.427 1.00 1.98 H new ATOM 0 HA THR A 39 6.049 8.400 -8.268 1.00 1.85 H new ATOM 0 HB THR A 39 6.720 6.139 -7.746 1.00 1.81 H new ATOM 0 HG1 THR A 39 5.365 5.182 -9.420 1.00 2.60 H new ATOM 0 HG21 THR A 39 5.035 4.400 -7.242 1.00 1.59 H new ATOM 0 HG22 THR A 39 5.214 5.572 -5.915 1.00 1.59 H new ATOM 0 HG23 THR A 39 3.812 5.671 -7.006 1.00 1.59 H new ATOM 615 N LYS A 40 3.560 8.570 -8.797 1.00 1.82 N ATOM 616 CA LYS A 40 2.193 8.977 -9.082 1.00 1.90 C ATOM 617 C LYS A 40 1.345 7.749 -9.414 1.00 1.65 C ATOM 618 O LYS A 40 0.288 7.564 -8.816 1.00 1.68 O ATOM 619 CB LYS A 40 2.196 9.996 -10.231 1.00 2.24 C ATOM 620 CG LYS A 40 2.470 11.426 -9.728 1.00 2.87 C ATOM 621 CD LYS A 40 1.196 12.296 -9.662 1.00 3.52 C ATOM 622 CE LYS A 40 0.863 12.861 -8.272 1.00 4.97 C ATOM 623 NZ LYS A 40 0.473 11.813 -7.305 1.00 6.34 N ATOM 0 H LYS A 40 4.134 8.492 -9.636 1.00 1.82 H new ATOM 0 HA LYS A 40 1.753 9.454 -8.207 1.00 1.90 H new ATOM 0 HB2 LYS A 40 2.954 9.717 -10.962 1.00 2.24 H new ATOM 0 HB3 LYS A 40 1.234 9.969 -10.743 1.00 2.24 H new ATOM 0 HG2 LYS A 40 2.921 11.377 -8.737 1.00 2.87 H new ATOM 0 HG3 LYS A 40 3.196 11.904 -10.386 1.00 2.87 H new ATOM 0 HD2 LYS A 40 1.306 13.128 -10.358 1.00 3.52 H new ATOM 0 HD3 LYS A 40 0.350 11.701 -10.007 1.00 3.52 H new ATOM 0 HE2 LYS A 40 1.729 13.400 -7.887 1.00 4.97 H new ATOM 0 HE3 LYS A 40 0.052 13.584 -8.364 1.00 4.97 H new ATOM 0 HZ1 LYS A 40 0.099 12.258 -6.443 1.00 6.34 H new ATOM 0 HZ2 LYS A 40 -0.259 11.206 -7.727 1.00 6.34 H new ATOM 0 HZ3 LYS A 40 1.304 11.236 -7.064 1.00 6.34 H new ATOM 637 N ARG A 41 1.796 6.931 -10.372 1.00 1.51 N ATOM 638 CA ARG A 41 1.088 5.740 -10.826 1.00 1.38 C ATOM 639 C ARG A 41 2.045 4.543 -10.725 1.00 1.14 C ATOM 640 O ARG A 41 2.820 4.307 -11.651 1.00 1.21 O ATOM 641 CB ARG A 41 0.544 5.975 -12.252 1.00 1.63 C ATOM 642 CG ARG A 41 -0.941 5.607 -12.385 1.00 1.81 C ATOM 643 CD ARG A 41 -1.180 4.090 -12.417 1.00 1.66 C ATOM 644 NE ARG A 41 -2.619 3.770 -12.475 1.00 2.04 N ATOM 645 CZ ARG A 41 -3.409 3.884 -13.558 1.00 2.46 C ATOM 646 NH1 ARG A 41 -2.894 4.294 -14.721 1.00 3.03 N ATOM 647 NH2 ARG A 41 -4.713 3.595 -13.470 1.00 3.58 N ATOM 0 H ARG A 41 2.679 7.085 -10.859 1.00 1.51 H new ATOM 0 HA ARG A 41 0.222 5.523 -10.201 1.00 1.38 H new ATOM 0 HB2 ARG A 41 0.681 7.022 -12.521 1.00 1.63 H new ATOM 0 HB3 ARG A 41 1.126 5.385 -12.961 1.00 1.63 H new ATOM 0 HG2 ARG A 41 -1.493 6.039 -11.551 1.00 1.81 H new ATOM 0 HG3 ARG A 41 -1.340 6.052 -13.296 1.00 1.81 H new ATOM 0 HD2 ARG A 41 -0.675 3.659 -13.282 1.00 1.66 H new ATOM 0 HD3 ARG A 41 -0.740 3.633 -11.531 1.00 1.66 H new ATOM 0 HE ARG A 41 -3.054 3.432 -11.617 1.00 2.04 H new ATOM 0 HH11 ARG A 41 -1.902 4.521 -14.788 1.00 3.03 H new ATOM 0 HH12 ARG A 41 -3.493 4.380 -15.542 1.00 3.03 H new ATOM 0 HH21 ARG A 41 -5.109 3.288 -12.581 1.00 3.58 H new ATOM 0 HH22 ARG A 41 -5.311 3.682 -14.292 1.00 3.58 H new ATOM 661 N PRO A 42 2.036 3.801 -9.607 1.00 0.95 N ATOM 662 CA PRO A 42 2.879 2.631 -9.442 1.00 0.80 C ATOM 663 C PRO A 42 2.321 1.468 -10.256 1.00 0.72 C ATOM 664 O PRO A 42 1.149 1.466 -10.635 1.00 0.85 O ATOM 665 CB PRO A 42 2.847 2.294 -7.951 1.00 0.77 C ATOM 666 CG PRO A 42 1.509 2.853 -7.484 1.00 0.86 C ATOM 667 CD PRO A 42 1.178 3.991 -8.451 1.00 0.98 C ATOM 0 HA PRO A 42 3.896 2.817 -9.787 1.00 0.80 H new ATOM 0 HB2 PRO A 42 2.913 1.219 -7.782 1.00 0.77 H new ATOM 0 HB3 PRO A 42 3.680 2.752 -7.419 1.00 0.77 H new ATOM 0 HG2 PRO A 42 0.735 2.085 -7.503 1.00 0.86 H new ATOM 0 HG3 PRO A 42 1.573 3.216 -6.458 1.00 0.86 H new ATOM 0 HD2 PRO A 42 0.127 3.965 -8.738 1.00 0.98 H new ATOM 0 HD3 PRO A 42 1.358 4.961 -7.987 1.00 0.98 H new ATOM 675 N ARG A 43 3.160 0.454 -10.475 1.00 0.66 N ATOM 676 CA ARG A 43 2.742 -0.786 -11.109 1.00 0.67 C ATOM 677 C ARG A 43 2.104 -1.729 -10.093 1.00 0.54 C ATOM 678 O ARG A 43 1.194 -2.467 -10.441 1.00 0.55 O ATOM 679 CB ARG A 43 3.919 -1.454 -11.835 1.00 0.94 C ATOM 680 CG ARG A 43 5.053 -1.894 -10.892 1.00 1.82 C ATOM 681 CD ARG A 43 5.988 -2.895 -11.573 1.00 2.61 C ATOM 682 NE ARG A 43 6.858 -3.543 -10.577 1.00 3.97 N ATOM 683 CZ ARG A 43 7.640 -4.608 -10.817 1.00 4.88 C ATOM 684 NH1 ARG A 43 7.749 -5.079 -12.064 1.00 4.85 N ATOM 685 NH2 ARG A 43 8.301 -5.193 -9.812 1.00 6.39 N ATOM 0 H ARG A 43 4.146 0.475 -10.216 1.00 0.66 H new ATOM 0 HA ARG A 43 1.986 -0.548 -11.857 1.00 0.67 H new ATOM 0 HB2 ARG A 43 3.553 -2.324 -12.380 1.00 0.94 H new ATOM 0 HB3 ARG A 43 4.320 -0.761 -12.574 1.00 0.94 H new ATOM 0 HG2 ARG A 43 5.622 -1.021 -10.573 1.00 1.82 H new ATOM 0 HG3 ARG A 43 4.628 -2.343 -9.994 1.00 1.82 H new ATOM 0 HD2 ARG A 43 5.403 -3.649 -12.100 1.00 2.61 H new ATOM 0 HD3 ARG A 43 6.596 -2.385 -12.320 1.00 2.61 H new ATOM 0 HE ARG A 43 6.867 -3.154 -9.634 1.00 3.97 H new ATOM 0 HH11 ARG A 43 7.240 -4.630 -12.825 1.00 4.85 H new ATOM 0 HH12 ARG A 43 8.341 -5.888 -12.254 1.00 4.85 H new ATOM 0 HH21 ARG A 43 8.211 -4.830 -8.863 1.00 6.39 H new ATOM 0 HH22 ARG A 43 8.895 -6.002 -9.995 1.00 6.39 H new ATOM 699 N PHE A 44 2.586 -1.697 -8.843 1.00 0.48 N ATOM 700 CA PHE A 44 2.213 -2.645 -7.801 1.00 0.40 C ATOM 701 C PHE A 44 0.961 -2.187 -7.055 1.00 0.37 C ATOM 702 O PHE A 44 0.634 -2.724 -5.997 1.00 0.37 O ATOM 703 CB PHE A 44 3.398 -2.868 -6.850 1.00 0.51 C ATOM 704 CG PHE A 44 3.790 -1.649 -6.037 1.00 0.45 C ATOM 705 CD1 PHE A 44 4.693 -0.700 -6.549 1.00 1.74 C ATOM 706 CD2 PHE A 44 3.188 -1.429 -4.785 1.00 1.89 C ATOM 707 CE1 PHE A 44 4.941 0.489 -5.840 1.00 1.62 C ATOM 708 CE2 PHE A 44 3.471 -0.265 -4.054 1.00 2.13 C ATOM 709 CZ PHE A 44 4.333 0.703 -4.591 1.00 0.91 C ATOM 0 H PHE A 44 3.258 -0.996 -8.529 1.00 0.48 H new ATOM 0 HA PHE A 44 1.966 -3.599 -8.266 1.00 0.40 H new ATOM 0 HB2 PHE A 44 3.151 -3.681 -6.167 1.00 0.51 H new ATOM 0 HB3 PHE A 44 4.260 -3.192 -7.433 1.00 0.51 H new ATOM 0 HD1 PHE A 44 5.196 -0.884 -7.487 1.00 1.74 H new ATOM 0 HD2 PHE A 44 2.503 -2.161 -4.383 1.00 1.89 H new ATOM 0 HE1 PHE A 44 5.599 1.238 -6.255 1.00 1.62 H new ATOM 0 HE2 PHE A 44 3.027 -0.115 -3.081 1.00 2.13 H new ATOM 0 HZ PHE A 44 4.530 1.613 -4.044 1.00 0.91 H new ATOM 719 N LEU A 45 0.249 -1.194 -7.598 1.00 0.47 N ATOM 720 CA LEU A 45 -1.005 -0.733 -7.032 1.00 0.58 C ATOM 721 C LEU A 45 -1.972 -1.909 -6.789 1.00 0.54 C ATOM 722 O LEU A 45 -2.426 -2.070 -5.656 1.00 0.57 O ATOM 723 CB LEU A 45 -1.611 0.375 -7.916 1.00 0.75 C ATOM 724 CG LEU A 45 -2.502 1.342 -7.126 1.00 0.89 C ATOM 725 CD1 LEU A 45 -1.713 2.411 -6.355 1.00 2.39 C ATOM 726 CD2 LEU A 45 -3.460 2.059 -8.072 1.00 1.71 C ATOM 0 H LEU A 45 0.532 -0.694 -8.440 1.00 0.47 H new ATOM 0 HA LEU A 45 -0.815 -0.293 -6.053 1.00 0.58 H new ATOM 0 HB2 LEU A 45 -0.806 0.935 -8.392 1.00 0.75 H new ATOM 0 HB3 LEU A 45 -2.196 -0.082 -8.714 1.00 0.75 H new ATOM 0 HG LEU A 45 -3.036 0.729 -6.401 1.00 0.89 H new ATOM 0 HD11 LEU A 45 -2.406 3.060 -5.820 1.00 2.39 H new ATOM 0 HD12 LEU A 45 -1.045 1.927 -5.642 1.00 2.39 H new ATOM 0 HD13 LEU A 45 -1.127 3.006 -7.055 1.00 2.39 H new ATOM 0 HD21 LEU A 45 -4.089 2.744 -7.503 1.00 1.71 H new ATOM 0 HD22 LEU A 45 -2.889 2.621 -8.811 1.00 1.71 H new ATOM 0 HD23 LEU A 45 -4.088 1.326 -8.579 1.00 1.71 H new ATOM 738 N PRO A 46 -2.282 -2.755 -7.793 1.00 0.54 N ATOM 739 CA PRO A 46 -3.197 -3.863 -7.589 1.00 0.56 C ATOM 740 C PRO A 46 -2.619 -4.862 -6.589 1.00 0.49 C ATOM 741 O PRO A 46 -3.361 -5.389 -5.767 1.00 0.49 O ATOM 742 CB PRO A 46 -3.462 -4.488 -8.959 1.00 0.62 C ATOM 743 CG PRO A 46 -2.335 -3.993 -9.862 1.00 0.65 C ATOM 744 CD PRO A 46 -1.656 -2.852 -9.106 1.00 0.57 C ATOM 0 HA PRO A 46 -4.140 -3.525 -7.158 1.00 0.56 H new ATOM 0 HB2 PRO A 46 -3.467 -5.576 -8.899 1.00 0.62 H new ATOM 0 HB3 PRO A 46 -4.435 -4.186 -9.346 1.00 0.62 H new ATOM 0 HG2 PRO A 46 -1.627 -4.794 -10.076 1.00 0.65 H new ATOM 0 HG3 PRO A 46 -2.726 -3.648 -10.819 1.00 0.65 H new ATOM 0 HD2 PRO A 46 -0.587 -3.042 -9.007 1.00 0.57 H new ATOM 0 HD3 PRO A 46 -1.764 -1.914 -9.651 1.00 0.57 H new ATOM 752 N GLU A 47 -1.308 -5.106 -6.623 1.00 0.45 N ATOM 753 CA GLU A 47 -0.659 -6.029 -5.706 1.00 0.40 C ATOM 754 C GLU A 47 -0.852 -5.565 -4.263 1.00 0.39 C ATOM 755 O GLU A 47 -1.245 -6.351 -3.405 1.00 0.42 O ATOM 756 CB GLU A 47 0.826 -6.165 -6.061 1.00 0.40 C ATOM 757 CG GLU A 47 1.057 -7.039 -7.302 1.00 0.56 C ATOM 758 CD GLU A 47 0.283 -6.542 -8.509 1.00 1.80 C ATOM 759 OE1 GLU A 47 0.608 -5.418 -8.943 1.00 2.95 O ATOM 760 OE2 GLU A 47 -0.676 -7.232 -8.914 1.00 3.06 O ATOM 0 H GLU A 47 -0.671 -4.667 -7.288 1.00 0.45 H new ATOM 0 HA GLU A 47 -1.118 -7.013 -5.801 1.00 0.40 H new ATOM 0 HB2 GLU A 47 1.247 -5.175 -6.235 1.00 0.40 H new ATOM 0 HB3 GLU A 47 1.361 -6.594 -5.214 1.00 0.40 H new ATOM 0 HG2 GLU A 47 2.121 -7.057 -7.538 1.00 0.56 H new ATOM 0 HG3 GLU A 47 0.762 -8.065 -7.081 1.00 0.56 H new ATOM 767 N LEU A 48 -0.598 -4.285 -3.983 1.00 0.43 N ATOM 768 CA LEU A 48 -0.782 -3.744 -2.645 1.00 0.51 C ATOM 769 C LEU A 48 -2.256 -3.761 -2.258 1.00 0.54 C ATOM 770 O LEU A 48 -2.606 -4.182 -1.154 1.00 0.57 O ATOM 771 CB LEU A 48 -0.156 -2.349 -2.559 1.00 0.66 C ATOM 772 CG LEU A 48 -0.173 -1.783 -1.129 1.00 0.78 C ATOM 773 CD1 LEU A 48 1.170 -1.117 -0.816 1.00 1.74 C ATOM 774 CD2 LEU A 48 -1.286 -0.747 -0.959 1.00 1.64 C ATOM 0 H LEU A 48 -0.264 -3.608 -4.669 1.00 0.43 H new ATOM 0 HA LEU A 48 -0.267 -4.373 -1.919 1.00 0.51 H new ATOM 0 HB2 LEU A 48 0.873 -2.393 -2.917 1.00 0.66 H new ATOM 0 HB3 LEU A 48 -0.695 -1.671 -3.221 1.00 0.66 H new ATOM 0 HG LEU A 48 -0.352 -2.612 -0.444 1.00 0.78 H new ATOM 0 HD11 LEU A 48 1.151 -0.718 0.198 1.00 1.74 H new ATOM 0 HD12 LEU A 48 1.970 -1.853 -0.902 1.00 1.74 H new ATOM 0 HD13 LEU A 48 1.347 -0.305 -1.522 1.00 1.74 H new ATOM 0 HD21 LEU A 48 -1.274 -0.364 0.061 1.00 1.64 H new ATOM 0 HD22 LEU A 48 -1.127 0.075 -1.657 1.00 1.64 H new ATOM 0 HD23 LEU A 48 -2.251 -1.213 -1.160 1.00 1.64 H new ATOM 786 N ALA A 49 -3.127 -3.324 -3.171 1.00 0.58 N ATOM 787 CA ALA A 49 -4.562 -3.360 -2.943 1.00 0.65 C ATOM 788 C ALA A 49 -5.009 -4.773 -2.555 1.00 0.60 C ATOM 789 O ALA A 49 -5.702 -4.959 -1.555 1.00 0.63 O ATOM 790 CB ALA A 49 -5.317 -2.829 -4.170 1.00 0.71 C ATOM 0 H ALA A 49 -2.856 -2.941 -4.077 1.00 0.58 H new ATOM 0 HA ALA A 49 -4.804 -2.704 -2.107 1.00 0.65 H new ATOM 0 HB1 ALA A 49 -6.390 -2.864 -3.980 1.00 0.71 H new ATOM 0 HB2 ALA A 49 -5.016 -1.800 -4.365 1.00 0.71 H new ATOM 0 HB3 ALA A 49 -5.082 -3.446 -5.037 1.00 0.71 H new ATOM 796 N SER A 50 -4.570 -5.767 -3.326 1.00 0.58 N ATOM 797 CA SER A 50 -4.833 -7.179 -3.096 1.00 0.62 C ATOM 798 C SER A 50 -4.295 -7.593 -1.724 1.00 0.55 C ATOM 799 O SER A 50 -5.043 -8.109 -0.897 1.00 0.57 O ATOM 800 CB SER A 50 -4.216 -8.002 -4.239 1.00 0.81 C ATOM 801 OG SER A 50 -4.556 -9.369 -4.124 1.00 1.93 O ATOM 0 H SER A 50 -4.002 -5.601 -4.156 1.00 0.58 H new ATOM 0 HA SER A 50 -5.906 -7.369 -3.090 1.00 0.62 H new ATOM 0 HB2 SER A 50 -4.564 -7.617 -5.197 1.00 0.81 H new ATOM 0 HB3 SER A 50 -3.132 -7.892 -4.226 1.00 0.81 H new ATOM 0 HG SER A 50 -4.153 -9.870 -4.864 1.00 1.93 H new ATOM 807 N ALA A 51 -3.012 -7.322 -1.460 1.00 0.54 N ATOM 808 CA ALA A 51 -2.357 -7.636 -0.197 1.00 0.57 C ATOM 809 C ALA A 51 -3.159 -7.127 1.001 1.00 0.57 C ATOM 810 O ALA A 51 -3.255 -7.832 2.010 1.00 0.68 O ATOM 811 CB ALA A 51 -0.944 -7.048 -0.184 1.00 0.65 C ATOM 0 H ALA A 51 -2.394 -6.870 -2.134 1.00 0.54 H new ATOM 0 HA ALA A 51 -2.298 -8.721 -0.110 1.00 0.57 H new ATOM 0 HB1 ALA A 51 -0.460 -7.286 0.763 1.00 0.65 H new ATOM 0 HB2 ALA A 51 -0.366 -7.473 -1.004 1.00 0.65 H new ATOM 0 HB3 ALA A 51 -0.999 -5.966 -0.301 1.00 0.65 H new ATOM 817 N LEU A 52 -3.703 -5.907 0.884 1.00 0.54 N ATOM 818 CA LEU A 52 -4.523 -5.264 1.906 1.00 0.60 C ATOM 819 C LEU A 52 -6.001 -5.672 1.878 1.00 0.60 C ATOM 820 O LEU A 52 -6.740 -5.379 2.829 1.00 0.81 O ATOM 821 CB LEU A 52 -4.468 -3.737 1.749 1.00 0.64 C ATOM 822 CG LEU A 52 -3.634 -2.980 2.788 1.00 1.02 C ATOM 823 CD1 LEU A 52 -3.520 -3.647 4.168 1.00 2.56 C ATOM 824 CD2 LEU A 52 -2.252 -2.640 2.279 1.00 1.44 C ATOM 0 H LEU A 52 -3.578 -5.330 0.052 1.00 0.54 H new ATOM 0 HA LEU A 52 -4.100 -5.596 2.854 1.00 0.60 H new ATOM 0 HB2 LEU A 52 -4.072 -3.508 0.759 1.00 0.64 H new ATOM 0 HB3 LEU A 52 -5.487 -3.352 1.781 1.00 0.64 H new ATOM 0 HG LEU A 52 -4.211 -2.068 2.940 1.00 1.02 H new ATOM 0 HD11 LEU A 52 -2.909 -3.026 4.823 1.00 2.56 H new ATOM 0 HD12 LEU A 52 -4.514 -3.761 4.600 1.00 2.56 H new ATOM 0 HD13 LEU A 52 -3.056 -4.628 4.061 1.00 2.56 H new ATOM 0 HD21 LEU A 52 -1.701 -2.104 3.052 1.00 1.44 H new ATOM 0 HD22 LEU A 52 -1.722 -3.558 2.025 1.00 1.44 H new ATOM 0 HD23 LEU A 52 -2.335 -2.012 1.392 1.00 1.44 H new ATOM 836 N GLY A 53 -6.470 -6.216 0.758 1.00 0.63 N ATOM 837 CA GLY A 53 -7.876 -6.478 0.525 1.00 0.63 C ATOM 838 C GLY A 53 -8.649 -5.160 0.446 1.00 0.62 C ATOM 839 O GLY A 53 -9.555 -4.917 1.246 1.00 0.80 O ATOM 0 H GLY A 53 -5.870 -6.489 -0.021 1.00 0.63 H new ATOM 0 HA2 GLY A 53 -8.001 -7.038 -0.402 1.00 0.63 H new ATOM 0 HA3 GLY A 53 -8.277 -7.096 1.328 1.00 0.63 H new ATOM 843 N VAL A 54 -8.262 -4.295 -0.494 1.00 0.49 N ATOM 844 CA VAL A 54 -9.041 -3.147 -0.945 1.00 0.49 C ATOM 845 C VAL A 54 -9.039 -3.132 -2.475 1.00 0.52 C ATOM 846 O VAL A 54 -8.312 -3.902 -3.099 1.00 0.54 O ATOM 847 CB VAL A 54 -8.480 -1.826 -0.384 1.00 0.49 C ATOM 848 CG1 VAL A 54 -8.764 -1.690 1.111 1.00 0.65 C ATOM 849 CG2 VAL A 54 -6.973 -1.713 -0.640 1.00 0.53 C ATOM 0 H VAL A 54 -7.367 -4.380 -0.976 1.00 0.49 H new ATOM 0 HA VAL A 54 -10.062 -3.238 -0.574 1.00 0.49 H new ATOM 0 HB VAL A 54 -8.986 -1.014 -0.907 1.00 0.49 H new ATOM 0 HG11 VAL A 54 -8.355 -0.747 1.475 1.00 0.65 H new ATOM 0 HG12 VAL A 54 -9.841 -1.708 1.280 1.00 0.65 H new ATOM 0 HG13 VAL A 54 -8.299 -2.518 1.646 1.00 0.65 H new ATOM 0 HG21 VAL A 54 -6.605 -0.771 -0.233 1.00 0.53 H new ATOM 0 HG22 VAL A 54 -6.458 -2.543 -0.156 1.00 0.53 H new ATOM 0 HG23 VAL A 54 -6.783 -1.744 -1.713 1.00 0.53 H new ATOM 859 N SER A 55 -9.848 -2.255 -3.070 1.00 0.59 N ATOM 860 CA SER A 55 -9.966 -2.057 -4.501 1.00 0.64 C ATOM 861 C SER A 55 -8.980 -0.988 -4.984 1.00 0.55 C ATOM 862 O SER A 55 -8.720 -0.010 -4.282 1.00 0.53 O ATOM 863 CB SER A 55 -11.415 -1.637 -4.764 1.00 0.77 C ATOM 864 OG SER A 55 -11.814 -0.722 -3.750 1.00 0.90 O ATOM 0 H SER A 55 -10.463 -1.640 -2.537 1.00 0.59 H new ATOM 0 HA SER A 55 -9.724 -2.969 -5.047 1.00 0.64 H new ATOM 0 HB2 SER A 55 -11.502 -1.174 -5.747 1.00 0.77 H new ATOM 0 HB3 SER A 55 -12.068 -2.510 -4.764 1.00 0.77 H new ATOM 0 HG SER A 55 -12.740 -0.443 -3.907 1.00 0.90 H new ATOM 870 N VAL A 56 -8.463 -1.140 -6.207 1.00 0.56 N ATOM 871 CA VAL A 56 -7.607 -0.146 -6.848 1.00 0.51 C ATOM 872 C VAL A 56 -8.273 1.234 -6.839 1.00 0.55 C ATOM 873 O VAL A 56 -7.624 2.249 -6.572 1.00 0.57 O ATOM 874 CB VAL A 56 -7.277 -0.615 -8.275 1.00 0.54 C ATOM 875 CG1 VAL A 56 -6.582 0.507 -9.050 1.00 0.56 C ATOM 876 CG2 VAL A 56 -6.354 -1.839 -8.214 1.00 0.63 C ATOM 0 H VAL A 56 -8.630 -1.965 -6.782 1.00 0.56 H new ATOM 0 HA VAL A 56 -6.676 -0.048 -6.290 1.00 0.51 H new ATOM 0 HB VAL A 56 -8.204 -0.880 -8.783 1.00 0.54 H new ATOM 0 HG11 VAL A 56 -6.353 0.164 -10.059 1.00 0.56 H new ATOM 0 HG12 VAL A 56 -7.240 1.375 -9.102 1.00 0.56 H new ATOM 0 HG13 VAL A 56 -5.658 0.782 -8.542 1.00 0.56 H new ATOM 0 HG21 VAL A 56 -6.121 -2.170 -9.226 1.00 0.63 H new ATOM 0 HG22 VAL A 56 -5.431 -1.574 -7.698 1.00 0.63 H new ATOM 0 HG23 VAL A 56 -6.853 -2.644 -7.675 1.00 0.63 H new ATOM 886 N ASP A 57 -9.581 1.266 -7.087 1.00 0.67 N ATOM 887 CA ASP A 57 -10.390 2.471 -7.034 1.00 0.77 C ATOM 888 C ASP A 57 -10.190 3.175 -5.699 1.00 0.71 C ATOM 889 O ASP A 57 -10.139 4.399 -5.654 1.00 0.86 O ATOM 890 CB ASP A 57 -11.874 2.121 -7.227 1.00 0.92 C ATOM 891 CG ASP A 57 -12.060 1.060 -8.301 1.00 1.98 C ATOM 892 OD1 ASP A 57 -11.719 -0.101 -7.970 1.00 3.00 O ATOM 893 OD2 ASP A 57 -12.443 1.434 -9.429 1.00 3.13 O ATOM 0 H ASP A 57 -10.115 0.433 -7.336 1.00 0.67 H new ATOM 0 HA ASP A 57 -10.079 3.139 -7.837 1.00 0.77 H new ATOM 0 HB2 ASP A 57 -12.290 1.764 -6.285 1.00 0.92 H new ATOM 0 HB3 ASP A 57 -12.428 3.019 -7.501 1.00 0.92 H new ATOM 898 N TRP A 58 -10.072 2.416 -4.607 1.00 0.60 N ATOM 899 CA TRP A 58 -9.828 2.984 -3.295 1.00 0.57 C ATOM 900 C TRP A 58 -8.364 3.381 -3.157 1.00 0.54 C ATOM 901 O TRP A 58 -8.072 4.403 -2.553 1.00 0.63 O ATOM 902 CB TRP A 58 -10.240 2.021 -2.185 1.00 0.60 C ATOM 903 CG TRP A 58 -10.112 2.589 -0.804 1.00 0.57 C ATOM 904 CD1 TRP A 58 -10.973 3.453 -0.229 1.00 0.64 C ATOM 905 CD2 TRP A 58 -9.031 2.410 0.160 1.00 0.50 C ATOM 906 NE1 TRP A 58 -10.563 3.727 1.058 1.00 0.68 N ATOM 907 CE2 TRP A 58 -9.376 3.097 1.360 1.00 0.59 C ATOM 908 CE3 TRP A 58 -7.770 1.781 0.127 1.00 0.46 C ATOM 909 CZ2 TRP A 58 -8.554 3.086 2.496 1.00 0.64 C ATOM 910 CZ3 TRP A 58 -6.937 1.759 1.262 1.00 0.54 C ATOM 911 CH2 TRP A 58 -7.352 2.361 2.461 1.00 0.62 C ATOM 0 H TRP A 58 -10.144 1.399 -4.615 1.00 0.60 H new ATOM 0 HA TRP A 58 -10.442 3.879 -3.193 1.00 0.57 H new ATOM 0 HB2 TRP A 58 -11.274 1.718 -2.347 1.00 0.60 H new ATOM 0 HB3 TRP A 58 -9.629 1.121 -2.254 1.00 0.60 H new ATOM 0 HD1 TRP A 58 -11.850 3.867 -0.704 1.00 0.64 H new ATOM 0 HE1 TRP A 58 -11.076 4.323 1.707 1.00 0.68 H new ATOM 0 HE3 TRP A 58 -7.437 1.308 -0.785 1.00 0.46 H new ATOM 0 HZ2 TRP A 58 -8.841 3.627 3.385 1.00 0.64 H new ATOM 0 HZ3 TRP A 58 -5.972 1.276 1.210 1.00 0.54 H new ATOM 0 HH2 TRP A 58 -6.749 2.267 3.352 1.00 0.62 H new ATOM 922 N LEU A 59 -7.423 2.611 -3.700 1.00 0.49 N ATOM 923 CA LEU A 59 -6.037 3.067 -3.694 1.00 0.54 C ATOM 924 C LEU A 59 -5.909 4.460 -4.334 1.00 0.70 C ATOM 925 O LEU A 59 -5.181 5.308 -3.818 1.00 0.94 O ATOM 926 CB LEU A 59 -5.100 2.024 -4.323 1.00 0.61 C ATOM 927 CG LEU A 59 -4.362 1.202 -3.255 1.00 0.74 C ATOM 928 CD1 LEU A 59 -3.456 0.149 -3.891 1.00 0.91 C ATOM 929 CD2 LEU A 59 -3.532 2.066 -2.288 1.00 0.87 C ATOM 0 H LEU A 59 -7.585 1.702 -4.134 1.00 0.49 H new ATOM 0 HA LEU A 59 -5.716 3.174 -2.658 1.00 0.54 H new ATOM 0 HB2 LEU A 59 -5.677 1.355 -4.962 1.00 0.61 H new ATOM 0 HB3 LEU A 59 -4.373 2.526 -4.961 1.00 0.61 H new ATOM 0 HG LEU A 59 -5.145 0.713 -2.675 1.00 0.74 H new ATOM 0 HD11 LEU A 59 -2.949 -0.415 -3.108 1.00 0.91 H new ATOM 0 HD12 LEU A 59 -4.057 -0.530 -4.496 1.00 0.91 H new ATOM 0 HD13 LEU A 59 -2.716 0.640 -4.523 1.00 0.91 H new ATOM 0 HD21 LEU A 59 -3.037 1.424 -1.560 1.00 0.87 H new ATOM 0 HD22 LEU A 59 -2.782 2.623 -2.850 1.00 0.87 H new ATOM 0 HD23 LEU A 59 -4.189 2.764 -1.769 1.00 0.87 H new ATOM 941 N LEU A 60 -6.646 4.714 -5.423 1.00 0.72 N ATOM 942 CA LEU A 60 -6.669 6.014 -6.092 1.00 0.91 C ATOM 943 C LEU A 60 -7.562 7.050 -5.381 1.00 1.11 C ATOM 944 O LEU A 60 -7.128 8.184 -5.190 1.00 1.37 O ATOM 945 CB LEU A 60 -7.035 5.835 -7.572 1.00 0.84 C ATOM 946 CG LEU A 60 -5.918 5.135 -8.370 1.00 0.90 C ATOM 947 CD1 LEU A 60 -6.403 4.818 -9.788 1.00 1.56 C ATOM 948 CD2 LEU A 60 -4.634 5.976 -8.473 1.00 1.34 C ATOM 0 H LEU A 60 -7.245 4.017 -5.865 1.00 0.72 H new ATOM 0 HA LEU A 60 -5.664 6.432 -6.035 1.00 0.91 H new ATOM 0 HB2 LEU A 60 -7.953 5.253 -7.649 1.00 0.84 H new ATOM 0 HB3 LEU A 60 -7.238 6.810 -8.014 1.00 0.84 H new ATOM 0 HG LEU A 60 -5.680 4.222 -7.824 1.00 0.90 H new ATOM 0 HD11 LEU A 60 -5.606 4.324 -10.343 1.00 1.56 H new ATOM 0 HD12 LEU A 60 -7.271 4.161 -9.737 1.00 1.56 H new ATOM 0 HD13 LEU A 60 -6.677 5.744 -10.294 1.00 1.56 H new ATOM 0 HD21 LEU A 60 -3.886 5.429 -9.046 1.00 1.34 H new ATOM 0 HD22 LEU A 60 -4.856 6.919 -8.973 1.00 1.34 H new ATOM 0 HD23 LEU A 60 -4.249 6.177 -7.473 1.00 1.34 H new ATOM 960 N ASN A 61 -8.764 6.675 -4.931 1.00 1.09 N ATOM 961 CA ASN A 61 -9.679 7.573 -4.214 1.00 1.33 C ATOM 962 C ASN A 61 -9.304 7.706 -2.741 1.00 1.01 C ATOM 963 O ASN A 61 -9.015 8.801 -2.261 1.00 1.60 O ATOM 964 CB ASN A 61 -11.134 7.089 -4.289 1.00 2.38 C ATOM 965 CG ASN A 61 -11.782 7.359 -5.641 1.00 2.38 C ATOM 966 OD1 ASN A 61 -12.147 8.490 -5.942 1.00 2.81 O ATOM 967 ND2 ASN A 61 -11.944 6.328 -6.459 1.00 2.43 N ATOM 0 H ASN A 61 -9.133 5.732 -5.055 1.00 1.09 H new ATOM 0 HA ASN A 61 -9.588 8.540 -4.708 1.00 1.33 H new ATOM 0 HB2 ASN A 61 -11.166 6.019 -4.084 1.00 2.38 H new ATOM 0 HB3 ASN A 61 -11.715 7.581 -3.509 1.00 2.38 H new ATOM 0 HD21 ASN A 61 -12.384 6.463 -7.369 1.00 2.43 H new ATOM 0 HD22 ASN A 61 -11.629 5.400 -6.178 1.00 2.43 H new ATOM 974 N GLY A 62 -9.331 6.602 -2.003 1.00 0.90 N ATOM 975 CA GLY A 62 -8.991 6.555 -0.592 1.00 1.55 C ATOM 976 C GLY A 62 -10.202 6.608 0.319 1.00 1.35 C ATOM 977 O GLY A 62 -10.065 6.477 1.534 1.00 2.44 O ATOM 0 H GLY A 62 -9.597 5.693 -2.382 1.00 0.90 H new ATOM 0 HA2 GLY A 62 -8.433 5.641 -0.390 1.00 1.55 H new ATOM 0 HA3 GLY A 62 -8.331 7.390 -0.356 1.00 1.55 H new