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= 1.01 K(o=2.3,f=-8.8!) USER MOD Set 1.2: A 38 LYS NZ :NH3+ -152:sc= 1.27 (180deg=0) USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0.438 USER MOD Set 2.2: A 27 THR OG1 : rot 180:sc= -0.312 USER MOD Set 2.3: A 30 SER OG : rot 154:sc= 0.017 USER MOD Set 3.1: A 9 LYS NZ :NH3+ -161:sc= 1.14 (180deg=-0.0136) USER MOD Set 3.2: A 12 GLN : amide:sc= 0.998 K(o=2.1,f=-7.6!) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0539 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 85:sc= 0.499 USER MOD Single : A 16 ASN : amide:sc= 0.103 K(o=0.1,f=-9.1!) USER MOD Single : A 17 GLN : amide:sc= 0.535 K(o=0.54,f=-3.6!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc=-0.00221 K(o=-0.0022,f=-1.2) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0279 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot -78:sc= 0.854 USER MOD Single : A 55 SER OG : rot 180:sc= 0.0608 USER MOD Single : A 61 ASN : amide:sc= 0.0905 K(o=0.091,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -2.144 8.917 0.685 1.00 1.04 N ATOM 13 CA ILE A 2 -1.798 7.579 0.197 1.00 1.02 C ATOM 14 C ILE A 2 -1.279 6.734 1.363 1.00 0.86 C ATOM 15 O ILE A 2 -1.835 5.682 1.677 1.00 0.86 O ATOM 16 CB ILE A 2 -0.793 7.664 -0.966 1.00 1.22 C ATOM 17 CG1 ILE A 2 -1.404 8.461 -2.134 1.00 2.00 C ATOM 18 CG2 ILE A 2 -0.405 6.251 -1.427 1.00 2.51 C ATOM 19 CD1 ILE A 2 -0.423 8.665 -3.293 1.00 2.85 C ATOM 0 HA ILE A 2 -2.687 7.090 -0.202 1.00 1.02 H new ATOM 0 HB ILE A 2 0.105 8.180 -0.625 1.00 1.22 H new ATOM 0 HG12 ILE A 2 -2.288 7.939 -2.500 1.00 2.00 H new ATOM 0 HG13 ILE A 2 -1.736 9.433 -1.770 1.00 2.00 H new ATOM 0 HG21 ILE A 2 0.306 6.319 -2.250 1.00 2.51 H new ATOM 0 HG22 ILE A 2 0.051 5.710 -0.598 1.00 2.51 H new ATOM 0 HG23 ILE A 2 -1.296 5.720 -1.761 1.00 2.51 H new ATOM 0 HD11 ILE A 2 -0.910 9.233 -4.086 1.00 2.85 H new ATOM 0 HD12 ILE A 2 0.450 9.212 -2.938 1.00 2.85 H new ATOM 0 HD13 ILE A 2 -0.111 7.695 -3.680 1.00 2.85 H new ATOM 31 N SER A 3 -0.281 7.260 2.068 1.00 0.76 N ATOM 32 CA SER A 3 0.241 6.677 3.284 1.00 0.66 C ATOM 33 C SER A 3 -0.838 6.377 4.310 1.00 0.57 C ATOM 34 O SER A 3 -0.748 5.368 5.001 1.00 0.45 O ATOM 35 CB SER A 3 1.225 7.669 3.893 1.00 0.73 C ATOM 36 OG SER A 3 0.693 8.975 3.736 1.00 2.09 O ATOM 0 H SER A 3 0.192 8.122 1.797 1.00 0.76 H new ATOM 0 HA SER A 3 0.712 5.729 3.025 1.00 0.66 H new ATOM 0 HB2 SER A 3 1.384 7.448 4.948 1.00 0.73 H new ATOM 0 HB3 SER A 3 2.195 7.592 3.402 1.00 0.73 H new ATOM 0 HG SER A 3 1.311 9.629 4.124 1.00 2.09 H new ATOM 42 N SER A 4 -1.831 7.261 4.462 1.00 0.76 N ATOM 43 CA SER A 4 -2.865 7.018 5.451 1.00 0.78 C ATOM 44 C SER A 4 -3.634 5.770 5.035 1.00 0.74 C ATOM 45 O SER A 4 -3.789 4.873 5.850 1.00 0.72 O ATOM 46 CB SER A 4 -3.736 8.251 5.737 1.00 0.88 C ATOM 47 OG SER A 4 -4.698 8.515 4.732 1.00 2.52 O ATOM 0 H SER A 4 -1.933 8.123 3.927 1.00 0.76 H new ATOM 0 HA SER A 4 -2.411 6.827 6.423 1.00 0.78 H new ATOM 0 HB2 SER A 4 -4.248 8.110 6.689 1.00 0.88 H new ATOM 0 HB3 SER A 4 -3.091 9.123 5.848 1.00 0.88 H new ATOM 0 HG SER A 4 -5.217 9.309 4.977 1.00 2.52 H new ATOM 53 N ARG A 5 -4.041 5.652 3.764 1.00 0.78 N ATOM 54 CA ARG A 5 -4.661 4.416 3.297 1.00 0.81 C ATOM 55 C ARG A 5 -3.783 3.198 3.626 1.00 0.62 C ATOM 56 O ARG A 5 -4.246 2.280 4.310 1.00 0.61 O ATOM 57 CB ARG A 5 -4.981 4.469 1.793 1.00 1.00 C ATOM 58 CG ARG A 5 -6.109 5.446 1.418 1.00 1.29 C ATOM 59 CD ARG A 5 -5.647 6.629 0.561 1.00 1.28 C ATOM 60 NE ARG A 5 -5.716 6.382 -0.894 1.00 1.38 N ATOM 61 CZ ARG A 5 -5.562 7.361 -1.808 1.00 1.91 C ATOM 62 NH1 ARG A 5 -5.120 8.559 -1.416 1.00 2.74 N ATOM 63 NH2 ARG A 5 -5.840 7.166 -3.097 1.00 2.47 N ATOM 0 H ARG A 5 -3.953 6.383 3.058 1.00 0.78 H new ATOM 0 HA ARG A 5 -5.606 4.309 3.829 1.00 0.81 H new ATOM 0 HB2 ARG A 5 -4.078 4.750 1.251 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -5.256 3.469 1.457 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -6.884 4.901 0.880 1.00 1.29 H new ATOM 0 HG3 ARG A 5 -6.564 5.828 2.332 1.00 1.29 H new ATOM 0 HD2 ARG A 5 -6.259 7.499 0.801 1.00 1.28 H new ATOM 0 HD3 ARG A 5 -4.620 6.879 0.828 1.00 1.28 H new ATOM 0 HE ARG A 5 -5.887 5.431 -1.221 1.00 1.38 H new ATOM 0 HH11 ARG A 5 -4.903 8.726 -0.434 1.00 2.74 H new ATOM 0 HH12 ARG A 5 -5.000 9.307 -2.099 1.00 2.74 H new ATOM 0 HH21 ARG A 5 -6.179 6.258 -3.414 1.00 2.47 H new ATOM 0 HH22 ARG A 5 -5.714 7.925 -3.766 1.00 2.47 H new ATOM 77 N VAL A 6 -2.529 3.186 3.155 1.00 0.54 N ATOM 78 CA VAL A 6 -1.653 2.030 3.351 1.00 0.51 C ATOM 79 C VAL A 6 -1.518 1.704 4.843 1.00 0.39 C ATOM 80 O VAL A 6 -1.802 0.584 5.275 1.00 0.41 O ATOM 81 CB VAL A 6 -0.280 2.235 2.674 1.00 0.66 C ATOM 82 CG1 VAL A 6 0.565 0.956 2.765 1.00 0.72 C ATOM 83 CG2 VAL A 6 -0.436 2.606 1.192 1.00 0.90 C ATOM 0 H VAL A 6 -2.104 3.957 2.641 1.00 0.54 H new ATOM 0 HA VAL A 6 -2.112 1.169 2.865 1.00 0.51 H new ATOM 0 HB VAL A 6 0.216 3.050 3.200 1.00 0.66 H new ATOM 0 HG11 VAL A 6 1.528 1.121 2.282 1.00 0.72 H new ATOM 0 HG12 VAL A 6 0.723 0.698 3.812 1.00 0.72 H new ATOM 0 HG13 VAL A 6 0.044 0.139 2.265 1.00 0.72 H new ATOM 0 HG21 VAL A 6 0.549 2.743 0.746 1.00 0.90 H new ATOM 0 HG22 VAL A 6 -0.963 1.807 0.670 1.00 0.90 H new ATOM 0 HG23 VAL A 6 -1.005 3.532 1.107 1.00 0.90 H new ATOM 93 N LYS A 7 -1.095 2.689 5.638 1.00 0.38 N ATOM 94 CA LYS A 7 -0.808 2.509 7.048 1.00 0.43 C ATOM 95 C LYS A 7 -2.089 2.129 7.805 1.00 0.45 C ATOM 96 O LYS A 7 -2.087 1.138 8.524 1.00 0.52 O ATOM 97 CB LYS A 7 -0.111 3.757 7.619 1.00 0.50 C ATOM 98 CG LYS A 7 0.700 3.447 8.893 1.00 0.70 C ATOM 99 CD LYS A 7 0.262 4.304 10.093 1.00 1.67 C ATOM 100 CE LYS A 7 0.687 5.776 9.979 1.00 2.28 C ATOM 101 NZ LYS A 7 2.046 6.019 10.511 1.00 2.66 N ATOM 0 H LYS A 7 -0.943 3.642 5.309 1.00 0.38 H new ATOM 0 HA LYS A 7 -0.111 1.681 7.179 1.00 0.43 H new ATOM 0 HB2 LYS A 7 0.552 4.177 6.863 1.00 0.50 H new ATOM 0 HB3 LYS A 7 -0.860 4.517 7.844 1.00 0.50 H new ATOM 0 HG2 LYS A 7 0.588 2.392 9.144 1.00 0.70 H new ATOM 0 HG3 LYS A 7 1.759 3.617 8.696 1.00 0.70 H new ATOM 0 HD2 LYS A 7 -0.823 4.253 10.190 1.00 1.67 H new ATOM 0 HD3 LYS A 7 0.684 3.881 11.005 1.00 1.67 H new ATOM 0 HE2 LYS A 7 0.650 6.081 8.933 1.00 2.28 H new ATOM 0 HE3 LYS A 7 -0.027 6.399 10.518 1.00 2.28 H new ATOM 0 HZ1 LYS A 7 2.283 7.027 10.410 1.00 2.66 H new ATOM 0 HZ2 LYS A 7 2.078 5.755 11.516 1.00 2.66 H new ATOM 0 HZ3 LYS A 7 2.734 5.447 9.981 1.00 2.66 H new ATOM 115 N SER A 8 -3.188 2.879 7.651 1.00 0.49 N ATOM 116 CA SER A 8 -4.473 2.571 8.280 1.00 0.61 C ATOM 117 C SER A 8 -4.853 1.109 8.067 1.00 0.53 C ATOM 118 O SER A 8 -5.216 0.406 9.015 1.00 0.60 O ATOM 119 CB SER A 8 -5.590 3.461 7.717 1.00 0.76 C ATOM 120 OG SER A 8 -5.430 4.804 8.137 1.00 1.54 O ATOM 0 H SER A 8 -3.207 3.724 7.080 1.00 0.49 H new ATOM 0 HA SER A 8 -4.361 2.763 9.347 1.00 0.61 H new ATOM 0 HB2 SER A 8 -5.583 3.414 6.628 1.00 0.76 H new ATOM 0 HB3 SER A 8 -6.559 3.086 8.046 1.00 0.76 H new ATOM 0 HG SER A 8 -4.818 5.267 7.527 1.00 1.54 H new ATOM 126 N LYS A 9 -4.789 0.649 6.816 1.00 0.47 N ATOM 127 CA LYS A 9 -5.135 -0.730 6.542 1.00 0.44 C ATOM 128 C LYS A 9 -4.134 -1.658 7.233 1.00 0.39 C ATOM 129 O LYS A 9 -4.540 -2.585 7.935 1.00 0.48 O ATOM 130 CB LYS A 9 -5.251 -0.958 5.030 1.00 0.52 C ATOM 131 CG LYS A 9 -6.297 -2.038 4.739 1.00 0.69 C ATOM 132 CD LYS A 9 -7.723 -1.501 4.943 1.00 1.21 C ATOM 133 CE LYS A 9 -8.700 -2.587 5.410 1.00 1.11 C ATOM 134 NZ LYS A 9 -8.490 -2.949 6.825 1.00 2.72 N ATOM 0 H LYS A 9 -4.508 1.199 6.004 1.00 0.47 H new ATOM 0 HA LYS A 9 -6.115 -0.966 6.956 1.00 0.44 H new ATOM 0 HB2 LYS A 9 -5.530 -0.028 4.535 1.00 0.52 H new ATOM 0 HB3 LYS A 9 -4.285 -1.258 4.624 1.00 0.52 H new ATOM 0 HG2 LYS A 9 -6.182 -2.392 3.715 1.00 0.69 H new ATOM 0 HG3 LYS A 9 -6.131 -2.894 5.393 1.00 0.69 H new ATOM 0 HD2 LYS A 9 -7.703 -0.696 5.677 1.00 1.21 H new ATOM 0 HD3 LYS A 9 -8.083 -1.071 4.008 1.00 1.21 H new ATOM 0 HE2 LYS A 9 -9.723 -2.237 5.273 1.00 1.11 H new ATOM 0 HE3 LYS A 9 -8.581 -3.474 4.787 1.00 1.11 H new ATOM 0 HZ1 LYS A 9 -8.923 -3.876 7.014 1.00 2.72 H new ATOM 0 HZ2 LYS A 9 -7.470 -2.996 7.024 1.00 2.72 H new ATOM 0 HZ3 LYS A 9 -8.929 -2.231 7.436 1.00 2.72 H new ATOM 148 N ARG A 10 -2.838 -1.379 7.074 1.00 0.36 N ATOM 149 CA ARG A 10 -1.764 -2.108 7.732 1.00 0.37 C ATOM 150 C ARG A 10 -1.973 -2.221 9.252 1.00 0.40 C ATOM 151 O ARG A 10 -1.640 -3.256 9.827 1.00 0.50 O ATOM 152 CB ARG A 10 -0.419 -1.463 7.364 1.00 0.41 C ATOM 153 CG ARG A 10 0.732 -2.194 8.039 1.00 0.99 C ATOM 154 CD ARG A 10 2.102 -1.923 7.400 1.00 1.07 C ATOM 155 NE ARG A 10 2.724 -0.630 7.742 1.00 1.39 N ATOM 156 CZ ARG A 10 3.167 -0.265 8.958 1.00 3.33 C ATOM 157 NH1 ARG A 10 2.990 -1.058 10.024 1.00 5.14 N ATOM 158 NH2 ARG A 10 3.815 0.899 9.094 1.00 3.53 N ATOM 0 H ARG A 10 -2.505 -0.626 6.472 1.00 0.36 H new ATOM 0 HA ARG A 10 -1.766 -3.137 7.372 1.00 0.37 H new ATOM 0 HB2 ARG A 10 -0.284 -1.483 6.283 1.00 0.41 H new ATOM 0 HB3 ARG A 10 -0.418 -0.416 7.666 1.00 0.41 H new ATOM 0 HG2 ARG A 10 0.768 -1.903 9.089 1.00 0.99 H new ATOM 0 HG3 ARG A 10 0.535 -3.266 8.011 1.00 0.99 H new ATOM 0 HD2 ARG A 10 2.783 -2.722 7.693 1.00 1.07 H new ATOM 0 HD3 ARG A 10 1.994 -1.978 6.317 1.00 1.07 H new ATOM 0 HE ARG A 10 2.827 0.049 6.988 1.00 1.39 H new ATOM 0 HH11 ARG A 10 2.513 -1.954 9.920 1.00 5.14 H new ATOM 0 HH12 ARG A 10 3.332 -0.766 10.939 1.00 5.14 H new ATOM 0 HH21 ARG A 10 3.967 1.496 8.281 1.00 3.53 H new ATOM 0 HH22 ARG A 10 4.157 1.189 10.010 1.00 3.53 H new ATOM 172 N ILE A 11 -2.520 -1.187 9.904 1.00 0.48 N ATOM 173 CA ILE A 11 -2.879 -1.220 11.321 1.00 0.56 C ATOM 174 C ILE A 11 -3.993 -2.236 11.539 1.00 0.52 C ATOM 175 O ILE A 11 -3.851 -3.140 12.357 1.00 0.55 O ATOM 176 CB ILE A 11 -3.272 0.183 11.840 1.00 0.70 C ATOM 177 CG1 ILE A 11 -2.044 0.905 12.409 1.00 0.77 C ATOM 178 CG2 ILE A 11 -4.319 0.149 12.969 1.00 1.06 C ATOM 179 CD1 ILE A 11 -1.075 1.392 11.337 1.00 0.96 C ATOM 0 H ILE A 11 -2.727 -0.295 9.454 1.00 0.48 H new ATOM 0 HA ILE A 11 -2.008 -1.529 11.899 1.00 0.56 H new ATOM 0 HB ILE A 11 -3.693 0.698 10.977 1.00 0.70 H new ATOM 0 HG12 ILE A 11 -2.376 1.757 13.002 1.00 0.77 H new ATOM 0 HG13 ILE A 11 -1.517 0.232 13.085 1.00 0.77 H new ATOM 0 HG21 ILE A 11 -4.547 1.167 13.284 1.00 1.06 H new ATOM 0 HG22 ILE A 11 -5.228 -0.332 12.608 1.00 1.06 H new ATOM 0 HG23 ILE A 11 -3.923 -0.413 13.815 1.00 1.06 H new ATOM 0 HD11 ILE A 11 -0.231 1.893 11.810 1.00 0.96 H new ATOM 0 HD12 ILE A 11 -0.715 0.541 10.759 1.00 0.96 H new ATOM 0 HD13 ILE A 11 -1.586 2.090 10.675 1.00 0.96 H new ATOM 191 N GLN A 12 -5.107 -2.079 10.822 1.00 0.51 N ATOM 192 CA GLN A 12 -6.246 -2.984 10.951 1.00 0.55 C ATOM 193 C GLN A 12 -5.830 -4.446 10.742 1.00 0.52 C ATOM 194 O GLN A 12 -6.332 -5.334 11.426 1.00 0.60 O ATOM 195 CB GLN A 12 -7.341 -2.567 9.965 1.00 0.62 C ATOM 196 CG GLN A 12 -8.138 -1.368 10.493 1.00 1.86 C ATOM 197 CD GLN A 12 -8.933 -0.727 9.365 1.00 2.26 C ATOM 198 OE1 GLN A 12 -9.613 -1.421 8.616 1.00 2.49 O ATOM 199 NE2 GLN A 12 -8.795 0.576 9.153 1.00 3.63 N ATOM 0 H GLN A 12 -5.243 -1.330 10.144 1.00 0.51 H new ATOM 0 HA GLN A 12 -6.638 -2.913 11.965 1.00 0.55 H new ATOM 0 HB2 GLN A 12 -6.892 -2.313 9.005 1.00 0.62 H new ATOM 0 HB3 GLN A 12 -8.015 -3.406 9.790 1.00 0.62 H new ATOM 0 HG2 GLN A 12 -8.813 -1.691 11.285 1.00 1.86 H new ATOM 0 HG3 GLN A 12 -7.460 -0.636 10.931 1.00 1.86 H new ATOM 0 HE21 GLN A 12 -8.226 1.138 9.786 1.00 3.63 H new ATOM 0 HE22 GLN A 12 -9.258 1.015 8.357 1.00 3.63 H new ATOM 208 N LEU A 13 -4.926 -4.698 9.793 1.00 0.45 N ATOM 209 CA LEU A 13 -4.347 -6.022 9.579 1.00 0.51 C ATOM 210 C LEU A 13 -3.359 -6.393 10.688 1.00 0.54 C ATOM 211 O LEU A 13 -3.293 -7.551 11.090 1.00 0.73 O ATOM 212 CB LEU A 13 -3.678 -6.062 8.203 1.00 0.52 C ATOM 213 CG LEU A 13 -4.760 -6.174 7.117 1.00 0.72 C ATOM 214 CD1 LEU A 13 -4.423 -5.287 5.923 1.00 2.18 C ATOM 215 CD2 LEU A 13 -4.912 -7.625 6.647 1.00 1.71 C ATOM 0 H LEU A 13 -4.575 -3.987 9.151 1.00 0.45 H new ATOM 0 HA LEU A 13 -5.145 -6.764 9.612 1.00 0.51 H new ATOM 0 HB2 LEU A 13 -3.083 -5.162 8.049 1.00 0.52 H new ATOM 0 HB3 LEU A 13 -2.996 -6.910 8.142 1.00 0.52 H new ATOM 0 HG LEU A 13 -5.701 -5.841 7.554 1.00 0.72 H new ATOM 0 HD11 LEU A 13 -5.203 -5.383 5.167 1.00 2.18 H new ATOM 0 HD12 LEU A 13 -4.358 -4.249 6.248 1.00 2.18 H new ATOM 0 HD13 LEU A 13 -3.467 -5.595 5.499 1.00 2.18 H new ATOM 0 HD21 LEU A 13 -5.683 -7.680 5.879 1.00 1.71 H new ATOM 0 HD22 LEU A 13 -3.965 -7.976 6.236 1.00 1.71 H new ATOM 0 HD23 LEU A 13 -5.196 -8.253 7.491 1.00 1.71 H new ATOM 227 N GLY A 14 -2.577 -5.422 11.159 1.00 0.49 N ATOM 228 CA GLY A 14 -1.585 -5.600 12.204 1.00 0.62 C ATOM 229 C GLY A 14 -0.297 -6.173 11.621 1.00 0.52 C ATOM 230 O GLY A 14 0.175 -7.209 12.082 1.00 0.48 O ATOM 0 H GLY A 14 -2.622 -4.465 10.810 1.00 0.49 H new ATOM 0 HA2 GLY A 14 -1.380 -4.644 12.686 1.00 0.62 H new ATOM 0 HA3 GLY A 14 -1.973 -6.268 12.973 1.00 0.62 H new ATOM 234 N LEU A 15 0.263 -5.505 10.605 1.00 0.62 N ATOM 235 CA LEU A 15 1.472 -5.962 9.917 1.00 0.53 C ATOM 236 C LEU A 15 2.492 -4.819 9.830 1.00 0.55 C ATOM 237 O LEU A 15 2.154 -3.657 10.081 1.00 0.69 O ATOM 238 CB LEU A 15 1.095 -6.474 8.514 1.00 0.55 C ATOM 239 CG LEU A 15 0.145 -7.685 8.530 1.00 0.64 C ATOM 240 CD1 LEU A 15 -0.481 -7.882 7.145 1.00 0.88 C ATOM 241 CD2 LEU A 15 0.875 -8.971 8.935 1.00 0.74 C ATOM 0 H LEU A 15 -0.112 -4.631 10.238 1.00 0.62 H new ATOM 0 HA LEU A 15 1.929 -6.778 10.477 1.00 0.53 H new ATOM 0 HB2 LEU A 15 0.627 -5.664 7.955 1.00 0.55 H new ATOM 0 HB3 LEU A 15 2.005 -6.745 7.979 1.00 0.55 H new ATOM 0 HG LEU A 15 -0.632 -7.480 9.267 1.00 0.64 H new ATOM 0 HD11 LEU A 15 -1.151 -8.741 7.168 1.00 0.88 H new ATOM 0 HD12 LEU A 15 -1.044 -6.990 6.870 1.00 0.88 H new ATOM 0 HD13 LEU A 15 0.306 -8.055 6.411 1.00 0.88 H new ATOM 0 HD21 LEU A 15 0.172 -9.804 8.935 1.00 0.74 H new ATOM 0 HD22 LEU A 15 1.677 -9.173 8.225 1.00 0.74 H new ATOM 0 HD23 LEU A 15 1.296 -8.852 9.933 1.00 0.74 H new ATOM 253 N ASN A 16 3.739 -5.113 9.450 1.00 0.54 N ATOM 254 CA ASN A 16 4.749 -4.105 9.133 1.00 0.57 C ATOM 255 C ASN A 16 4.916 -3.933 7.616 1.00 0.46 C ATOM 256 O ASN A 16 4.424 -4.726 6.808 1.00 0.41 O ATOM 257 CB ASN A 16 6.072 -4.352 9.871 1.00 0.61 C ATOM 258 CG ASN A 16 6.779 -5.621 9.429 1.00 0.63 C ATOM 259 OD1 ASN A 16 6.416 -6.208 8.427 1.00 1.27 O ATOM 260 ND2 ASN A 16 7.827 -6.027 10.127 1.00 1.49 N ATOM 0 H ASN A 16 4.077 -6.070 9.353 1.00 0.54 H new ATOM 0 HA ASN A 16 4.387 -3.148 9.509 1.00 0.57 H new ATOM 0 HB2 ASN A 16 6.734 -3.501 9.710 1.00 0.61 H new ATOM 0 HB3 ASN A 16 5.878 -4.407 10.942 1.00 0.61 H new ATOM 0 HD21 ASN A 16 8.351 -6.850 9.828 1.00 1.49 H new ATOM 0 HD22 ASN A 16 8.111 -5.517 10.964 1.00 1.49 H new ATOM 267 N GLN A 17 5.546 -2.819 7.226 1.00 0.42 N ATOM 268 CA GLN A 17 5.737 -2.480 5.820 1.00 0.35 C ATOM 269 C GLN A 17 6.484 -3.624 5.109 1.00 0.34 C ATOM 270 O GLN A 17 6.229 -3.882 3.939 1.00 0.36 O ATOM 271 CB GLN A 17 6.502 -1.155 5.672 1.00 0.45 C ATOM 272 CG GLN A 17 5.692 0.142 5.602 1.00 0.70 C ATOM 273 CD GLN A 17 6.614 1.297 5.186 1.00 1.15 C ATOM 274 OE1 GLN A 17 7.686 1.074 4.630 1.00 2.61 O ATOM 275 NE2 GLN A 17 6.279 2.538 5.502 1.00 0.61 N ATOM 0 H GLN A 17 5.934 -2.134 7.875 1.00 0.42 H new ATOM 0 HA GLN A 17 4.760 -2.350 5.354 1.00 0.35 H new ATOM 0 HB2 GLN A 17 7.191 -1.072 6.512 1.00 0.45 H new ATOM 0 HB3 GLN A 17 7.108 -1.219 4.768 1.00 0.45 H new ATOM 0 HG2 GLN A 17 4.877 0.037 4.886 1.00 0.70 H new ATOM 0 HG3 GLN A 17 5.240 0.354 6.571 1.00 0.70 H new ATOM 0 HE21 GLN A 17 5.389 2.724 5.964 1.00 0.61 H new ATOM 0 HE22 GLN A 17 6.911 3.308 5.284 1.00 0.61 H new ATOM 284 N ALA A 18 7.398 -4.310 5.805 1.00 0.38 N ATOM 285 CA ALA A 18 8.117 -5.480 5.298 1.00 0.40 C ATOM 286 C ALA A 18 7.173 -6.626 4.894 1.00 0.36 C ATOM 287 O ALA A 18 7.188 -7.083 3.752 1.00 0.36 O ATOM 288 CB ALA A 18 9.133 -5.929 6.352 1.00 0.51 C ATOM 0 H ALA A 18 7.663 -4.060 6.758 1.00 0.38 H new ATOM 0 HA ALA A 18 8.639 -5.197 4.384 1.00 0.40 H new ATOM 0 HB1 ALA A 18 9.676 -6.801 5.986 1.00 0.51 H new ATOM 0 HB2 ALA A 18 9.836 -5.119 6.548 1.00 0.51 H new ATOM 0 HB3 ALA A 18 8.611 -6.187 7.274 1.00 0.51 H new ATOM 294 N GLU A 19 6.348 -7.101 5.827 1.00 0.38 N ATOM 295 CA GLU A 19 5.347 -8.135 5.603 1.00 0.38 C ATOM 296 C GLU A 19 4.454 -7.737 4.434 1.00 0.34 C ATOM 297 O GLU A 19 4.168 -8.543 3.551 1.00 0.38 O ATOM 298 CB GLU A 19 4.514 -8.323 6.870 1.00 0.43 C ATOM 299 CG GLU A 19 5.320 -9.070 7.947 1.00 0.56 C ATOM 300 CD GLU A 19 5.038 -8.586 9.368 1.00 2.22 C ATOM 301 OE1 GLU A 19 4.071 -7.809 9.537 1.00 3.19 O ATOM 302 OE2 GLU A 19 5.822 -8.974 10.261 1.00 3.59 O ATOM 0 H GLU A 19 6.361 -6.763 6.789 1.00 0.38 H new ATOM 0 HA GLU A 19 5.840 -9.077 5.363 1.00 0.38 H new ATOM 0 HB2 GLU A 19 4.201 -7.352 7.252 1.00 0.43 H new ATOM 0 HB3 GLU A 19 3.607 -8.881 6.635 1.00 0.43 H new ATOM 0 HG2 GLU A 19 5.095 -10.135 7.884 1.00 0.56 H new ATOM 0 HG3 GLU A 19 6.384 -8.956 7.738 1.00 0.56 H new ATOM 309 N LEU A 20 4.026 -6.476 4.419 1.00 0.31 N ATOM 310 CA LEU A 20 3.253 -5.940 3.316 1.00 0.32 C ATOM 311 C LEU A 20 4.069 -6.021 2.012 1.00 0.31 C ATOM 312 O LEU A 20 3.562 -6.488 0.995 1.00 0.33 O ATOM 313 CB LEU A 20 2.743 -4.550 3.718 1.00 0.40 C ATOM 314 CG LEU A 20 2.003 -3.761 2.631 1.00 0.94 C ATOM 315 CD1 LEU A 20 3.002 -3.157 1.644 1.00 3.49 C ATOM 316 CD2 LEU A 20 0.922 -4.591 1.927 1.00 1.76 C ATOM 0 H LEU A 20 4.207 -5.807 5.168 1.00 0.31 H new ATOM 0 HA LEU A 20 2.362 -6.530 3.101 1.00 0.32 H new ATOM 0 HB2 LEU A 20 2.077 -4.663 4.573 1.00 0.40 H new ATOM 0 HB3 LEU A 20 3.594 -3.957 4.053 1.00 0.40 H new ATOM 0 HG LEU A 20 1.470 -2.945 3.120 1.00 0.94 H new ATOM 0 HD11 LEU A 20 2.464 -2.599 0.877 1.00 3.49 H new ATOM 0 HD12 LEU A 20 3.677 -2.486 2.175 1.00 3.49 H new ATOM 0 HD13 LEU A 20 3.578 -3.955 1.175 1.00 3.49 H new ATOM 0 HD21 LEU A 20 0.432 -3.981 1.168 1.00 1.76 H new ATOM 0 HD22 LEU A 20 1.380 -5.460 1.454 1.00 1.76 H new ATOM 0 HD23 LEU A 20 0.185 -4.923 2.658 1.00 1.76 H new ATOM 328 N ALA A 21 5.346 -5.627 2.034 1.00 0.34 N ATOM 329 CA ALA A 21 6.226 -5.695 0.875 1.00 0.34 C ATOM 330 C ALA A 21 6.268 -7.104 0.287 1.00 0.32 C ATOM 331 O ALA A 21 6.074 -7.277 -0.916 1.00 0.31 O ATOM 332 CB ALA A 21 7.641 -5.220 1.216 1.00 0.44 C ATOM 0 H ALA A 21 5.797 -5.249 2.867 1.00 0.34 H new ATOM 0 HA ALA A 21 5.813 -5.023 0.123 1.00 0.34 H new ATOM 0 HB1 ALA A 21 8.270 -5.284 0.328 1.00 0.44 H new ATOM 0 HB2 ALA A 21 7.605 -4.187 1.561 1.00 0.44 H new ATOM 0 HB3 ALA A 21 8.057 -5.850 2.002 1.00 0.44 H new ATOM 338 N GLN A 22 6.507 -8.119 1.123 1.00 0.36 N ATOM 339 CA GLN A 22 6.524 -9.491 0.619 1.00 0.44 C ATOM 340 C GLN A 22 5.138 -9.897 0.099 1.00 0.39 C ATOM 341 O GLN A 22 5.041 -10.598 -0.902 1.00 0.44 O ATOM 342 CB GLN A 22 7.089 -10.490 1.642 1.00 0.65 C ATOM 343 CG GLN A 22 6.277 -10.499 2.934 1.00 1.71 C ATOM 344 CD GLN A 22 6.582 -11.663 3.865 1.00 2.15 C ATOM 345 OE1 GLN A 22 7.681 -12.203 3.875 1.00 2.22 O ATOM 346 NE2 GLN A 22 5.588 -12.061 4.655 1.00 3.49 N ATOM 0 H GLN A 22 6.686 -8.021 2.122 1.00 0.36 H new ATOM 0 HA GLN A 22 7.212 -9.522 -0.226 1.00 0.44 H new ATOM 0 HB2 GLN A 22 7.094 -11.490 1.209 1.00 0.65 H new ATOM 0 HB3 GLN A 22 8.125 -10.235 1.866 1.00 0.65 H new ATOM 0 HG2 GLN A 22 6.458 -9.566 3.468 1.00 1.71 H new ATOM 0 HG3 GLN A 22 5.217 -10.521 2.681 1.00 1.71 H new ATOM 0 HE21 GLN A 22 4.686 -11.586 4.618 1.00 3.49 H new ATOM 0 HE22 GLN A 22 5.728 -12.841 5.297 1.00 3.49 H new ATOM 355 N LYS A 23 4.064 -9.445 0.759 1.00 0.38 N ATOM 356 CA LYS A 23 2.690 -9.710 0.340 1.00 0.46 C ATOM 357 C LYS A 23 2.411 -9.124 -1.051 1.00 0.45 C ATOM 358 O LYS A 23 1.734 -9.749 -1.860 1.00 0.51 O ATOM 359 CB LYS A 23 1.717 -9.151 1.388 1.00 0.69 C ATOM 360 CG LYS A 23 0.966 -10.226 2.182 1.00 1.19 C ATOM 361 CD LYS A 23 0.555 -9.637 3.538 1.00 1.62 C ATOM 362 CE LYS A 23 -0.336 -10.579 4.359 1.00 1.60 C ATOM 363 NZ LYS A 23 -1.776 -10.391 4.069 1.00 2.78 N ATOM 0 H LYS A 23 4.130 -8.880 1.606 1.00 0.38 H new ATOM 0 HA LYS A 23 2.545 -10.788 0.267 1.00 0.46 H new ATOM 0 HB2 LYS A 23 2.272 -8.522 2.084 1.00 0.69 H new ATOM 0 HB3 LYS A 23 0.991 -8.510 0.888 1.00 0.69 H new ATOM 0 HG2 LYS A 23 0.086 -10.557 1.631 1.00 1.19 H new ATOM 0 HG3 LYS A 23 1.599 -11.101 2.326 1.00 1.19 H new ATOM 0 HD2 LYS A 23 1.451 -9.402 4.112 1.00 1.62 H new ATOM 0 HD3 LYS A 23 0.027 -8.698 3.374 1.00 1.62 H new ATOM 0 HE2 LYS A 23 -0.058 -11.612 4.149 1.00 1.60 H new ATOM 0 HE3 LYS A 23 -0.157 -10.410 5.421 1.00 1.60 H new ATOM 0 HZ1 LYS A 23 -2.336 -11.049 4.648 1.00 2.78 H new ATOM 0 HZ2 LYS A 23 -2.051 -9.413 4.294 1.00 2.78 H new ATOM 0 HZ3 LYS A 23 -1.955 -10.578 3.062 1.00 2.78 H new ATOM 377 N VAL A 24 2.952 -7.937 -1.330 1.00 0.41 N ATOM 378 CA VAL A 24 2.944 -7.347 -2.663 1.00 0.45 C ATOM 379 C VAL A 24 3.895 -8.105 -3.594 1.00 0.43 C ATOM 380 O VAL A 24 3.636 -8.200 -4.791 1.00 0.54 O ATOM 381 CB VAL A 24 3.343 -5.870 -2.563 1.00 0.50 C ATOM 382 CG1 VAL A 24 3.523 -5.236 -3.944 1.00 0.60 C ATOM 383 CG2 VAL A 24 2.272 -5.062 -1.837 1.00 0.65 C ATOM 0 H VAL A 24 3.411 -7.356 -0.629 1.00 0.41 H new ATOM 0 HA VAL A 24 1.941 -7.419 -3.084 1.00 0.45 H new ATOM 0 HB VAL A 24 4.285 -5.848 -2.015 1.00 0.50 H new ATOM 0 HG11 VAL A 24 3.805 -4.189 -3.830 1.00 0.60 H new ATOM 0 HG12 VAL A 24 4.305 -5.766 -4.488 1.00 0.60 H new ATOM 0 HG13 VAL A 24 2.587 -5.301 -4.499 1.00 0.60 H new ATOM 0 HG21 VAL A 24 2.580 -4.018 -1.780 1.00 0.65 H new ATOM 0 HG22 VAL A 24 1.331 -5.133 -2.382 1.00 0.65 H new ATOM 0 HG23 VAL A 24 2.139 -5.457 -0.830 1.00 0.65 H new ATOM 393 N GLY A 25 5.000 -8.623 -3.061 1.00 0.37 N ATOM 394 CA GLY A 25 6.047 -9.266 -3.840 1.00 0.42 C ATOM 395 C GLY A 25 7.036 -8.215 -4.339 1.00 0.44 C ATOM 396 O GLY A 25 7.557 -8.316 -5.448 1.00 0.57 O ATOM 0 H GLY A 25 5.192 -8.606 -2.059 1.00 0.37 H new ATOM 0 HA2 GLY A 25 6.565 -10.006 -3.230 1.00 0.42 H new ATOM 0 HA3 GLY A 25 5.610 -9.798 -4.685 1.00 0.42 H new ATOM 400 N THR A 26 7.290 -7.203 -3.508 1.00 0.37 N ATOM 401 CA THR A 26 8.272 -6.161 -3.746 1.00 0.39 C ATOM 402 C THR A 26 9.207 -6.096 -2.537 1.00 0.45 C ATOM 403 O THR A 26 9.458 -7.107 -1.883 1.00 0.62 O ATOM 404 CB THR A 26 7.555 -4.835 -4.065 1.00 0.38 C ATOM 405 OG1 THR A 26 8.483 -3.848 -4.469 1.00 0.45 O ATOM 406 CG2 THR A 26 6.759 -4.278 -2.879 1.00 0.38 C ATOM 0 H THR A 26 6.797 -7.089 -2.622 1.00 0.37 H new ATOM 0 HA THR A 26 8.891 -6.377 -4.617 1.00 0.39 H new ATOM 0 HB THR A 26 6.857 -5.068 -4.870 1.00 0.38 H new ATOM 0 HG1 THR A 26 8.008 -3.014 -4.668 1.00 0.45 H new ATOM 0 HG21 THR A 26 6.279 -3.344 -3.170 1.00 0.38 H new ATOM 0 HG22 THR A 26 5.998 -4.999 -2.580 1.00 0.38 H new ATOM 0 HG23 THR A 26 7.433 -4.094 -2.042 1.00 0.38 H new ATOM 414 N THR A 27 9.726 -4.906 -2.249 1.00 0.45 N ATOM 415 CA THR A 27 10.704 -4.643 -1.209 1.00 0.54 C ATOM 416 C THR A 27 10.230 -3.442 -0.394 1.00 0.52 C ATOM 417 O THR A 27 9.600 -2.533 -0.936 1.00 0.51 O ATOM 418 CB THR A 27 12.069 -4.399 -1.872 1.00 0.71 C ATOM 419 OG1 THR A 27 11.908 -3.704 -3.093 1.00 0.87 O ATOM 420 CG2 THR A 27 12.774 -5.725 -2.171 1.00 0.88 C ATOM 0 H THR A 27 9.461 -4.064 -2.760 1.00 0.45 H new ATOM 0 HA THR A 27 10.810 -5.489 -0.530 1.00 0.54 H new ATOM 0 HB THR A 27 12.668 -3.809 -1.178 1.00 0.71 H new ATOM 0 HG1 THR A 27 12.786 -3.554 -3.502 1.00 0.87 H new ATOM 0 HG21 THR A 27 13.738 -5.527 -2.640 1.00 0.88 H new ATOM 0 HG22 THR A 27 12.928 -6.273 -1.241 1.00 0.88 H new ATOM 0 HG23 THR A 27 12.158 -6.321 -2.845 1.00 0.88 H new ATOM 428 N GLN A 28 10.521 -3.442 0.914 1.00 0.56 N ATOM 429 CA GLN A 28 10.096 -2.392 1.834 1.00 0.58 C ATOM 430 C GLN A 28 10.415 -1.002 1.282 1.00 0.62 C ATOM 431 O GLN A 28 9.618 -0.086 1.449 1.00 0.64 O ATOM 432 CB GLN A 28 10.697 -2.630 3.226 1.00 0.67 C ATOM 433 CG GLN A 28 10.271 -1.528 4.209 1.00 0.76 C ATOM 434 CD GLN A 28 10.541 -1.883 5.669 1.00 1.24 C ATOM 435 OE1 GLN A 28 11.067 -2.944 5.983 1.00 2.58 O ATOM 436 NE2 GLN A 28 10.174 -0.991 6.583 1.00 1.55 N ATOM 0 H GLN A 28 11.064 -4.180 1.362 1.00 0.56 H new ATOM 0 HA GLN A 28 9.012 -2.434 1.937 1.00 0.58 H new ATOM 0 HB2 GLN A 28 10.376 -3.601 3.603 1.00 0.67 H new ATOM 0 HB3 GLN A 28 11.784 -2.659 3.156 1.00 0.67 H new ATOM 0 HG2 GLN A 28 10.799 -0.607 3.963 1.00 0.76 H new ATOM 0 HG3 GLN A 28 9.207 -1.329 4.082 1.00 0.76 H new ATOM 0 HE21 GLN A 28 9.738 -0.115 6.295 1.00 1.55 H new ATOM 0 HE22 GLN A 28 10.328 -1.182 7.573 1.00 1.55 H new ATOM 445 N GLN A 29 11.543 -0.854 0.582 1.00 0.67 N ATOM 446 CA GLN A 29 11.913 0.384 -0.090 1.00 0.73 C ATOM 447 C GLN A 29 10.760 0.980 -0.898 1.00 0.66 C ATOM 448 O GLN A 29 10.552 2.189 -0.907 1.00 0.74 O ATOM 449 CB GLN A 29 13.120 0.129 -0.996 1.00 0.81 C ATOM 450 CG GLN A 29 12.826 -0.653 -2.282 1.00 2.55 C ATOM 451 CD GLN A 29 14.077 -0.831 -3.125 1.00 3.58 C ATOM 452 OE1 GLN A 29 14.807 -1.804 -2.982 1.00 4.33 O ATOM 453 NE2 GLN A 29 14.330 0.133 -4.008 1.00 4.16 N ATOM 0 H GLN A 29 12.228 -1.601 0.468 1.00 0.67 H new ATOM 0 HA GLN A 29 12.169 1.114 0.678 1.00 0.73 H new ATOM 0 HB2 GLN A 29 13.558 1.090 -1.268 1.00 0.81 H new ATOM 0 HB3 GLN A 29 13.873 -0.414 -0.425 1.00 0.81 H new ATOM 0 HG2 GLN A 29 12.415 -1.630 -2.029 1.00 2.55 H new ATOM 0 HG3 GLN A 29 12.067 -0.129 -2.862 1.00 2.55 H new ATOM 0 HE21 GLN A 29 13.694 0.926 -4.094 1.00 4.16 H new ATOM 0 HE22 GLN A 29 15.160 0.078 -4.599 1.00 4.16 H new ATOM 462 N SER A 30 10.061 0.134 -1.650 1.00 0.60 N ATOM 463 CA SER A 30 8.991 0.542 -2.544 1.00 0.63 C ATOM 464 C SER A 30 7.771 0.962 -1.731 1.00 0.57 C ATOM 465 O SER A 30 7.077 1.914 -2.081 1.00 0.59 O ATOM 466 CB SER A 30 8.671 -0.602 -3.507 1.00 0.72 C ATOM 467 OG SER A 30 9.859 -0.985 -4.175 1.00 0.97 O ATOM 0 H SER A 30 10.229 -0.872 -1.652 1.00 0.60 H new ATOM 0 HA SER A 30 9.302 1.402 -3.136 1.00 0.63 H new ATOM 0 HB2 SER A 30 8.256 -1.449 -2.961 1.00 0.72 H new ATOM 0 HB3 SER A 30 7.917 -0.287 -4.229 1.00 0.72 H new ATOM 0 HG SER A 30 9.787 -1.920 -4.460 1.00 0.97 H new ATOM 473 N ILE A 31 7.527 0.252 -0.631 1.00 0.58 N ATOM 474 CA ILE A 31 6.427 0.545 0.266 1.00 0.59 C ATOM 475 C ILE A 31 6.673 1.891 0.938 1.00 0.55 C ATOM 476 O ILE A 31 5.820 2.771 0.874 1.00 0.59 O ATOM 477 CB ILE A 31 6.255 -0.595 1.276 1.00 0.67 C ATOM 478 CG1 ILE A 31 6.204 -1.968 0.581 1.00 1.07 C ATOM 479 CG2 ILE A 31 5.004 -0.345 2.125 1.00 0.77 C ATOM 480 CD1 ILE A 31 5.249 -2.039 -0.618 1.00 0.60 C ATOM 0 H ILE A 31 8.094 -0.545 -0.342 1.00 0.58 H new ATOM 0 HA ILE A 31 5.492 0.618 -0.290 1.00 0.59 H new ATOM 0 HB ILE A 31 7.125 -0.613 1.932 1.00 0.67 H new ATOM 0 HG12 ILE A 31 7.208 -2.229 0.246 1.00 1.07 H new ATOM 0 HG13 ILE A 31 5.906 -2.720 1.312 1.00 1.07 H new ATOM 0 HG21 ILE A 31 4.883 -1.157 2.843 1.00 0.77 H new ATOM 0 HG22 ILE A 31 5.110 0.599 2.659 1.00 0.77 H new ATOM 0 HG23 ILE A 31 4.128 -0.300 1.478 1.00 0.77 H new ATOM 0 HD11 ILE A 31 5.276 -3.041 -1.046 1.00 0.60 H new ATOM 0 HD12 ILE A 31 4.235 -1.813 -0.289 1.00 0.60 H new ATOM 0 HD13 ILE A 31 5.556 -1.314 -1.371 1.00 0.60 H new ATOM 492 N GLU A 32 7.854 2.074 1.534 1.00 0.56 N ATOM 493 CA GLU A 32 8.265 3.351 2.087 1.00 0.57 C ATOM 494 C GLU A 32 8.120 4.430 1.022 1.00 0.60 C ATOM 495 O GLU A 32 7.462 5.432 1.260 1.00 0.63 O ATOM 496 CB GLU A 32 9.686 3.274 2.655 1.00 0.63 C ATOM 497 CG GLU A 32 10.169 4.664 3.107 1.00 0.68 C ATOM 498 CD GLU A 32 11.113 4.586 4.299 1.00 1.63 C ATOM 499 OE1 GLU A 32 10.682 4.007 5.320 1.00 2.74 O ATOM 500 OE2 GLU A 32 12.239 5.112 4.169 1.00 2.62 O ATOM 0 H GLU A 32 8.548 1.334 1.643 1.00 0.56 H new ATOM 0 HA GLU A 32 7.618 3.613 2.924 1.00 0.57 H new ATOM 0 HB2 GLU A 32 9.709 2.584 3.498 1.00 0.63 H new ATOM 0 HB3 GLU A 32 10.364 2.876 1.900 1.00 0.63 H new ATOM 0 HG2 GLU A 32 10.674 5.159 2.277 1.00 0.68 H new ATOM 0 HG3 GLU A 32 9.308 5.279 3.368 1.00 0.68 H new ATOM 507 N GLN A 33 8.687 4.223 -0.167 1.00 0.65 N ATOM 508 CA GLN A 33 8.552 5.161 -1.271 1.00 0.73 C ATOM 509 C GLN A 33 7.086 5.499 -1.588 1.00 0.71 C ATOM 510 O GLN A 33 6.777 6.656 -1.884 1.00 0.78 O ATOM 511 CB GLN A 33 9.309 4.614 -2.482 1.00 0.89 C ATOM 512 CG GLN A 33 10.806 4.922 -2.357 1.00 2.63 C ATOM 513 CD GLN A 33 11.557 4.343 -3.543 1.00 2.79 C ATOM 514 OE1 GLN A 33 11.860 5.051 -4.503 1.00 3.12 O ATOM 515 NE2 GLN A 33 11.825 3.044 -3.498 1.00 3.32 N ATOM 0 H GLN A 33 9.250 3.402 -0.387 1.00 0.65 H new ATOM 0 HA GLN A 33 8.997 6.113 -0.980 1.00 0.73 H new ATOM 0 HB2 GLN A 33 9.157 3.537 -2.558 1.00 0.89 H new ATOM 0 HB3 GLN A 33 8.915 5.057 -3.397 1.00 0.89 H new ATOM 0 HG2 GLN A 33 10.961 6.000 -2.309 1.00 2.63 H new ATOM 0 HG3 GLN A 33 11.196 4.502 -1.430 1.00 2.63 H new ATOM 0 HE21 GLN A 33 11.555 2.496 -2.681 1.00 3.32 H new ATOM 0 HE22 GLN A 33 12.301 2.594 -4.280 1.00 3.32 H new ATOM 524 N LEU A 34 6.181 4.520 -1.531 1.00 0.69 N ATOM 525 CA LEU A 34 4.755 4.768 -1.706 1.00 0.74 C ATOM 526 C LEU A 34 4.202 5.617 -0.557 1.00 0.73 C ATOM 527 O LEU A 34 3.586 6.653 -0.802 1.00 0.82 O ATOM 528 CB LEU A 34 3.998 3.443 -1.867 1.00 0.82 C ATOM 529 CG LEU A 34 2.486 3.623 -2.063 1.00 1.04 C ATOM 530 CD1 LEU A 34 2.169 4.515 -3.268 1.00 1.11 C ATOM 531 CD2 LEU A 34 1.831 2.256 -2.274 1.00 1.53 C ATOM 0 H LEU A 34 6.417 3.542 -1.363 1.00 0.69 H new ATOM 0 HA LEU A 34 4.607 5.341 -2.621 1.00 0.74 H new ATOM 0 HB2 LEU A 34 4.405 2.902 -2.721 1.00 0.82 H new ATOM 0 HB3 LEU A 34 4.171 2.825 -0.986 1.00 0.82 H new ATOM 0 HG LEU A 34 2.093 4.104 -1.168 1.00 1.04 H new ATOM 0 HD11 LEU A 34 1.089 4.617 -3.371 1.00 1.11 H new ATOM 0 HD12 LEU A 34 2.613 5.499 -3.119 1.00 1.11 H new ATOM 0 HD13 LEU A 34 2.579 4.065 -4.172 1.00 1.11 H new ATOM 0 HD21 LEU A 34 0.758 2.384 -2.413 1.00 1.53 H new ATOM 0 HD22 LEU A 34 2.257 1.781 -3.158 1.00 1.53 H new ATOM 0 HD23 LEU A 34 2.011 1.628 -1.402 1.00 1.53 H new ATOM 543 N GLU A 35 4.429 5.205 0.694 1.00 0.68 N ATOM 544 CA GLU A 35 4.041 5.970 1.877 1.00 0.68 C ATOM 545 C GLU A 35 4.675 7.380 1.863 1.00 0.83 C ATOM 546 O GLU A 35 4.095 8.335 2.369 1.00 1.16 O ATOM 547 CB GLU A 35 4.343 5.153 3.159 1.00 0.68 C ATOM 548 CG GLU A 35 3.144 4.265 3.559 1.00 0.82 C ATOM 549 CD GLU A 35 3.455 3.152 4.564 1.00 1.47 C ATOM 550 OE1 GLU A 35 3.787 3.467 5.732 1.00 2.46 O ATOM 551 OE2 GLU A 35 3.335 1.973 4.173 1.00 2.46 O ATOM 0 H GLU A 35 4.892 4.323 0.913 1.00 0.68 H new ATOM 0 HA GLU A 35 2.965 6.141 1.866 1.00 0.68 H new ATOM 0 HB2 GLU A 35 5.221 4.528 2.995 1.00 0.68 H new ATOM 0 HB3 GLU A 35 4.583 5.832 3.977 1.00 0.68 H new ATOM 0 HG2 GLU A 35 2.366 4.903 3.979 1.00 0.82 H new ATOM 0 HG3 GLU A 35 2.733 3.812 2.657 1.00 0.82 H new ATOM 558 N ASN A 36 5.834 7.545 1.231 1.00 0.80 N ATOM 559 CA ASN A 36 6.514 8.828 1.068 1.00 1.06 C ATOM 560 C ASN A 36 5.825 9.701 0.006 1.00 0.88 C ATOM 561 O ASN A 36 6.172 10.866 -0.165 1.00 0.97 O ATOM 562 CB ASN A 36 7.982 8.554 0.707 1.00 1.52 C ATOM 563 CG ASN A 36 8.916 9.740 0.905 1.00 1.40 C ATOM 564 OD1 ASN A 36 8.571 10.750 1.505 1.00 2.48 O ATOM 565 ND2 ASN A 36 10.152 9.596 0.433 1.00 1.96 N ATOM 0 H ASN A 36 6.341 6.768 0.806 1.00 0.80 H new ATOM 0 HA ASN A 36 6.466 9.388 2.002 1.00 1.06 H new ATOM 0 HB2 ASN A 36 8.341 7.721 1.311 1.00 1.52 H new ATOM 0 HB3 ASN A 36 8.033 8.238 -0.335 1.00 1.52 H new ATOM 0 HD21 ASN A 36 10.839 10.338 0.568 1.00 1.96 H new ATOM 0 HD22 ASN A 36 10.412 8.744 -0.063 1.00 1.96 H new ATOM 572 N GLY A 37 4.847 9.154 -0.727 1.00 0.84 N ATOM 573 CA GLY A 37 4.027 9.896 -1.670 1.00 1.18 C ATOM 574 C GLY A 37 4.839 10.441 -2.843 1.00 0.80 C ATOM 575 O GLY A 37 4.527 11.509 -3.365 1.00 0.97 O ATOM 0 H GLY A 37 4.606 8.164 -0.674 1.00 0.84 H new ATOM 0 HA2 GLY A 37 3.237 9.248 -2.049 1.00 1.18 H new ATOM 0 HA3 GLY A 37 3.541 10.723 -1.153 1.00 1.18 H new ATOM 579 N LYS A 38 5.862 9.703 -3.289 1.00 1.22 N ATOM 580 CA LYS A 38 6.727 10.172 -4.365 1.00 2.03 C ATOM 581 C LYS A 38 6.133 9.917 -5.755 1.00 1.90 C ATOM 582 O LYS A 38 6.675 10.416 -6.738 1.00 2.46 O ATOM 583 CB LYS A 38 8.135 9.575 -4.223 1.00 2.78 C ATOM 584 CG LYS A 38 8.213 8.138 -4.755 1.00 3.78 C ATOM 585 CD LYS A 38 9.592 7.519 -4.524 1.00 4.32 C ATOM 586 CE LYS A 38 10.734 8.236 -5.263 1.00 5.15 C ATOM 587 NZ LYS A 38 11.599 7.283 -5.991 1.00 6.70 N ATOM 0 H LYS A 38 6.106 8.784 -2.920 1.00 1.22 H new ATOM 0 HA LYS A 38 6.806 11.255 -4.271 1.00 2.03 H new ATOM 0 HB2 LYS A 38 8.848 10.199 -4.762 1.00 2.78 H new ATOM 0 HB3 LYS A 38 8.429 9.588 -3.173 1.00 2.78 H new ATOM 0 HG2 LYS A 38 7.454 7.528 -4.265 1.00 3.78 H new ATOM 0 HG3 LYS A 38 7.987 8.133 -5.821 1.00 3.78 H new ATOM 0 HD2 LYS A 38 9.806 7.524 -3.455 1.00 4.32 H new ATOM 0 HD3 LYS A 38 9.568 6.476 -4.840 1.00 4.32 H new ATOM 0 HE2 LYS A 38 10.316 8.958 -5.965 1.00 5.15 H new ATOM 0 HE3 LYS A 38 11.334 8.798 -4.547 1.00 5.15 H new ATOM 0 HZ1 LYS A 38 12.559 7.674 -6.067 1.00 6.70 H new ATOM 0 HZ2 LYS A 38 11.633 6.381 -5.475 1.00 6.70 H new ATOM 0 HZ3 LYS A 38 11.214 7.123 -6.944 1.00 6.70 H new ATOM 601 N THR A 39 5.082 9.092 -5.858 1.00 1.40 N ATOM 602 CA THR A 39 4.419 8.788 -7.120 1.00 1.42 C ATOM 603 C THR A 39 2.912 9.010 -6.987 1.00 1.45 C ATOM 604 O THR A 39 2.374 9.016 -5.881 1.00 1.57 O ATOM 605 CB THR A 39 4.763 7.368 -7.606 1.00 1.43 C ATOM 606 OG1 THR A 39 4.197 7.185 -8.890 1.00 2.63 O ATOM 607 CG2 THR A 39 4.278 6.256 -6.664 1.00 1.54 C ATOM 0 H THR A 39 4.669 8.616 -5.056 1.00 1.40 H new ATOM 0 HA THR A 39 4.788 9.471 -7.885 1.00 1.42 H new ATOM 0 HB THR A 39 5.850 7.288 -7.631 1.00 1.43 H new ATOM 0 HG1 THR A 39 4.408 6.285 -9.215 1.00 2.63 H new ATOM 0 HG21 THR A 39 4.557 5.285 -7.073 1.00 1.54 H new ATOM 0 HG22 THR A 39 4.738 6.383 -5.684 1.00 1.54 H new ATOM 0 HG23 THR A 39 3.194 6.310 -6.565 1.00 1.54 H new ATOM 615 N LYS A 40 2.245 9.191 -8.130 1.00 1.57 N ATOM 616 CA LYS A 40 0.801 9.370 -8.246 1.00 1.78 C ATOM 617 C LYS A 40 0.119 8.043 -8.586 1.00 1.54 C ATOM 618 O LYS A 40 -0.989 7.780 -8.119 1.00 1.56 O ATOM 619 CB LYS A 40 0.501 10.414 -9.333 1.00 2.20 C ATOM 620 CG LYS A 40 0.783 11.838 -8.832 1.00 3.38 C ATOM 621 CD LYS A 40 -0.398 12.433 -8.044 1.00 4.93 C ATOM 622 CE LYS A 40 -1.268 13.376 -8.893 1.00 5.51 C ATOM 623 NZ LYS A 40 -1.966 12.683 -9.994 1.00 6.11 N ATOM 0 H LYS A 40 2.718 9.217 -9.034 1.00 1.57 H new ATOM 0 HA LYS A 40 0.409 9.719 -7.290 1.00 1.78 H new ATOM 0 HB2 LYS A 40 1.109 10.209 -10.214 1.00 2.20 H new ATOM 0 HB3 LYS A 40 -0.542 10.334 -9.639 1.00 2.20 H new ATOM 0 HG2 LYS A 40 1.669 11.827 -8.198 1.00 3.38 H new ATOM 0 HG3 LYS A 40 1.008 12.481 -9.683 1.00 3.38 H new ATOM 0 HD2 LYS A 40 -1.017 11.623 -7.660 1.00 4.93 H new ATOM 0 HD3 LYS A 40 -0.015 12.978 -7.181 1.00 4.93 H new ATOM 0 HE2 LYS A 40 -2.004 13.859 -8.250 1.00 5.51 H new ATOM 0 HE3 LYS A 40 -0.641 14.165 -9.308 1.00 5.51 H new ATOM 0 HZ1 LYS A 40 -2.535 13.369 -10.530 1.00 6.11 H new ATOM 0 HZ2 LYS A 40 -1.267 12.244 -10.627 1.00 6.11 H new ATOM 0 HZ3 LYS A 40 -2.588 11.947 -9.602 1.00 6.11 H new ATOM 637 N ARG A 41 0.748 7.232 -9.439 1.00 1.39 N ATOM 638 CA ARG A 41 0.278 5.903 -9.795 1.00 1.19 C ATOM 639 C ARG A 41 1.478 4.953 -9.673 1.00 1.17 C ATOM 640 O ARG A 41 2.365 5.001 -10.522 1.00 1.38 O ATOM 641 CB ARG A 41 -0.308 5.915 -11.216 1.00 1.21 C ATOM 642 CG ARG A 41 -1.091 4.627 -11.512 1.00 1.08 C ATOM 643 CD ARG A 41 -2.555 4.697 -11.061 1.00 2.12 C ATOM 644 NE ARG A 41 -3.374 5.485 -12.003 1.00 2.90 N ATOM 645 CZ ARG A 41 -3.855 6.729 -11.829 1.00 4.30 C ATOM 646 NH1 ARG A 41 -3.599 7.416 -10.709 1.00 5.43 N ATOM 647 NH2 ARG A 41 -4.609 7.279 -12.791 1.00 5.02 N ATOM 0 H ARG A 41 1.616 7.492 -9.908 1.00 1.39 H new ATOM 0 HA ARG A 41 -0.521 5.568 -9.133 1.00 1.19 H new ATOM 0 HB2 ARG A 41 -0.965 6.777 -11.333 1.00 1.21 H new ATOM 0 HB3 ARG A 41 0.497 6.028 -11.942 1.00 1.21 H new ATOM 0 HG2 ARG A 41 -1.056 4.425 -12.583 1.00 1.08 H new ATOM 0 HG3 ARG A 41 -0.603 3.789 -11.014 1.00 1.08 H new ATOM 0 HD2 ARG A 41 -2.961 3.688 -10.980 1.00 2.12 H new ATOM 0 HD3 ARG A 41 -2.610 5.143 -10.068 1.00 2.12 H new ATOM 0 HE ARG A 41 -3.602 5.034 -12.889 1.00 2.90 H new ATOM 0 HH11 ARG A 41 -3.032 6.997 -9.972 1.00 5.43 H new ATOM 0 HH12 ARG A 41 -3.971 8.358 -10.593 1.00 5.43 H new ATOM 0 HH21 ARG A 41 -4.812 6.755 -13.642 1.00 5.02 H new ATOM 0 HH22 ARG A 41 -4.980 8.222 -12.672 1.00 5.02 H new ATOM 661 N PRO A 42 1.544 4.108 -8.632 1.00 1.01 N ATOM 662 CA PRO A 42 2.505 3.028 -8.564 1.00 0.97 C ATOM 663 C PRO A 42 2.076 1.919 -9.520 1.00 0.95 C ATOM 664 O PRO A 42 0.924 1.864 -9.949 1.00 1.06 O ATOM 665 CB PRO A 42 2.471 2.522 -7.123 1.00 0.92 C ATOM 666 CG PRO A 42 1.076 2.902 -6.622 1.00 0.88 C ATOM 667 CD PRO A 42 0.525 3.925 -7.625 1.00 0.85 C ATOM 0 HA PRO A 42 3.508 3.351 -8.844 1.00 0.97 H new ATOM 0 HB2 PRO A 42 2.631 1.445 -7.076 1.00 0.92 H new ATOM 0 HB3 PRO A 42 3.251 2.987 -6.520 1.00 0.92 H new ATOM 0 HG2 PRO A 42 0.430 2.026 -6.566 1.00 0.88 H new ATOM 0 HG3 PRO A 42 1.125 3.327 -5.619 1.00 0.88 H new ATOM 0 HD2 PRO A 42 -0.402 3.567 -8.073 1.00 0.85 H new ATOM 0 HD3 PRO A 42 0.296 4.869 -7.130 1.00 0.85 H new ATOM 675 N ARG A 43 3.000 1.007 -9.822 1.00 0.92 N ATOM 676 CA ARG A 43 2.698 -0.135 -10.669 1.00 0.96 C ATOM 677 C ARG A 43 2.017 -1.232 -9.856 1.00 0.82 C ATOM 678 O ARG A 43 1.138 -1.917 -10.365 1.00 0.85 O ATOM 679 CB ARG A 43 3.983 -0.652 -11.334 1.00 1.07 C ATOM 680 CG ARG A 43 3.665 -1.332 -12.679 1.00 2.12 C ATOM 681 CD ARG A 43 4.301 -2.719 -12.861 1.00 2.53 C ATOM 682 NE ARG A 43 5.455 -2.703 -13.777 1.00 3.15 N ATOM 683 CZ ARG A 43 6.690 -2.262 -13.490 1.00 3.66 C ATOM 684 NH1 ARG A 43 6.955 -1.778 -12.274 1.00 4.04 N ATOM 685 NH2 ARG A 43 7.649 -2.302 -14.422 1.00 4.84 N ATOM 0 H ARG A 43 3.964 1.042 -9.490 1.00 0.92 H new ATOM 0 HA ARG A 43 2.010 0.176 -11.455 1.00 0.96 H new ATOM 0 HB2 ARG A 43 4.674 0.176 -11.494 1.00 1.07 H new ATOM 0 HB3 ARG A 43 4.481 -1.360 -10.672 1.00 1.07 H new ATOM 0 HG2 ARG A 43 2.584 -1.427 -12.776 1.00 2.12 H new ATOM 0 HG3 ARG A 43 4.002 -0.683 -13.488 1.00 2.12 H new ATOM 0 HD2 ARG A 43 4.619 -3.098 -11.890 1.00 2.53 H new ATOM 0 HD3 ARG A 43 3.550 -3.411 -13.242 1.00 2.53 H new ATOM 0 HE ARG A 43 5.301 -3.061 -14.719 1.00 3.15 H new ATOM 0 HH11 ARG A 43 6.220 -1.744 -11.567 1.00 4.04 H new ATOM 0 HH12 ARG A 43 7.892 -1.442 -12.052 1.00 4.04 H new ATOM 0 HH21 ARG A 43 7.442 -2.668 -15.351 1.00 4.84 H new ATOM 0 HH22 ARG A 43 8.587 -1.967 -14.203 1.00 4.84 H new ATOM 699 N PHE A 44 2.417 -1.377 -8.588 1.00 0.68 N ATOM 700 CA PHE A 44 1.966 -2.459 -7.722 1.00 0.50 C ATOM 701 C PHE A 44 0.707 -2.060 -6.950 1.00 0.43 C ATOM 702 O PHE A 44 0.427 -2.600 -5.881 1.00 0.36 O ATOM 703 CB PHE A 44 3.106 -2.882 -6.787 1.00 0.44 C ATOM 704 CG PHE A 44 3.695 -1.761 -5.949 1.00 0.41 C ATOM 705 CD1 PHE A 44 4.731 -0.962 -6.464 1.00 1.64 C ATOM 706 CD2 PHE A 44 3.195 -1.508 -4.657 1.00 1.95 C ATOM 707 CE1 PHE A 44 5.243 0.104 -5.705 1.00 1.57 C ATOM 708 CE2 PHE A 44 3.749 -0.482 -3.874 1.00 2.10 C ATOM 709 CZ PHE A 44 4.768 0.330 -4.401 1.00 0.76 C ATOM 0 H PHE A 44 3.069 -0.737 -8.135 1.00 0.68 H new ATOM 0 HA PHE A 44 1.695 -3.318 -8.336 1.00 0.50 H new ATOM 0 HB2 PHE A 44 2.738 -3.661 -6.119 1.00 0.44 H new ATOM 0 HB3 PHE A 44 3.902 -3.325 -7.386 1.00 0.44 H new ATOM 0 HD1 PHE A 44 5.134 -1.168 -7.445 1.00 1.64 H new ATOM 0 HD2 PHE A 44 2.383 -2.104 -4.267 1.00 1.95 H new ATOM 0 HE1 PHE A 44 6.001 0.750 -6.123 1.00 1.57 H new ATOM 0 HE2 PHE A 44 3.392 -0.317 -2.868 1.00 2.10 H new ATOM 0 HZ PHE A 44 5.186 1.127 -3.804 1.00 0.76 H new ATOM 719 N LEU A 45 -0.056 -1.097 -7.477 1.00 0.57 N ATOM 720 CA LEU A 45 -1.308 -0.682 -6.871 1.00 0.66 C ATOM 721 C LEU A 45 -2.270 -1.875 -6.703 1.00 0.58 C ATOM 722 O LEU A 45 -2.767 -2.059 -5.594 1.00 0.56 O ATOM 723 CB LEU A 45 -1.909 0.491 -7.659 1.00 0.91 C ATOM 724 CG LEU A 45 -3.008 1.249 -6.894 1.00 1.22 C ATOM 725 CD1 LEU A 45 -2.470 2.468 -6.127 1.00 2.37 C ATOM 726 CD2 LEU A 45 -4.057 1.709 -7.901 1.00 1.96 C ATOM 0 H LEU A 45 0.182 -0.591 -8.330 1.00 0.57 H new ATOM 0 HA LEU A 45 -1.120 -0.318 -5.861 1.00 0.66 H new ATOM 0 HB2 LEU A 45 -1.113 1.188 -7.920 1.00 0.91 H new ATOM 0 HB3 LEU A 45 -2.323 0.115 -8.595 1.00 0.91 H new ATOM 0 HG LEU A 45 -3.432 0.571 -6.153 1.00 1.22 H new ATOM 0 HD11 LEU A 45 -3.291 2.962 -5.607 1.00 2.37 H new ATOM 0 HD12 LEU A 45 -1.725 2.142 -5.401 1.00 2.37 H new ATOM 0 HD13 LEU A 45 -2.012 3.166 -6.828 1.00 2.37 H new ATOM 0 HD21 LEU A 45 -4.848 2.250 -7.381 1.00 1.96 H new ATOM 0 HD22 LEU A 45 -3.592 2.365 -8.637 1.00 1.96 H new ATOM 0 HD23 LEU A 45 -4.482 0.841 -8.406 1.00 1.96 H new ATOM 738 N PRO A 46 -2.553 -2.700 -7.734 1.00 0.59 N ATOM 739 CA PRO A 46 -3.452 -3.835 -7.567 1.00 0.57 C ATOM 740 C PRO A 46 -2.891 -4.872 -6.589 1.00 0.45 C ATOM 741 O PRO A 46 -3.621 -5.368 -5.732 1.00 0.47 O ATOM 742 CB PRO A 46 -3.727 -4.407 -8.958 1.00 0.67 C ATOM 743 CG PRO A 46 -2.682 -3.786 -9.883 1.00 0.82 C ATOM 744 CD PRO A 46 -2.037 -2.643 -9.097 1.00 0.71 C ATOM 0 HA PRO A 46 -4.392 -3.516 -7.116 1.00 0.57 H new ATOM 0 HB2 PRO A 46 -3.649 -5.494 -8.955 1.00 0.67 H new ATOM 0 HB3 PRO A 46 -4.736 -4.161 -9.289 1.00 0.67 H new ATOM 0 HG2 PRO A 46 -1.936 -4.524 -10.178 1.00 0.82 H new ATOM 0 HG3 PRO A 46 -3.144 -3.416 -10.798 1.00 0.82 H new ATOM 0 HD2 PRO A 46 -0.951 -2.741 -9.100 1.00 0.71 H new ATOM 0 HD3 PRO A 46 -2.272 -1.682 -9.556 1.00 0.71 H new ATOM 752 N GLU A 47 -1.603 -5.202 -6.690 1.00 0.37 N ATOM 753 CA GLU A 47 -0.936 -6.104 -5.767 1.00 0.31 C ATOM 754 C GLU A 47 -1.092 -5.611 -4.324 1.00 0.29 C ATOM 755 O GLU A 47 -1.474 -6.380 -3.450 1.00 0.34 O ATOM 756 CB GLU A 47 0.540 -6.271 -6.148 1.00 0.30 C ATOM 757 CG GLU A 47 0.761 -6.940 -7.515 1.00 0.43 C ATOM 758 CD GLU A 47 0.919 -5.938 -8.652 1.00 1.85 C ATOM 759 OE1 GLU A 47 0.048 -5.049 -8.748 1.00 3.38 O ATOM 760 OE2 GLU A 47 1.928 -6.047 -9.380 1.00 2.41 O ATOM 0 H GLU A 47 -0.992 -4.844 -7.424 1.00 0.37 H new ATOM 0 HA GLU A 47 -1.408 -7.084 -5.835 1.00 0.31 H new ATOM 0 HB2 GLU A 47 1.016 -5.291 -6.153 1.00 0.30 H new ATOM 0 HB3 GLU A 47 1.038 -6.863 -5.380 1.00 0.30 H new ATOM 0 HG2 GLU A 47 1.651 -7.568 -7.466 1.00 0.43 H new ATOM 0 HG3 GLU A 47 -0.081 -7.597 -7.732 1.00 0.43 H new ATOM 767 N LEU A 48 -0.832 -4.327 -4.059 1.00 0.32 N ATOM 768 CA LEU A 48 -1.041 -3.752 -2.734 1.00 0.39 C ATOM 769 C LEU A 48 -2.515 -3.845 -2.341 1.00 0.44 C ATOM 770 O LEU A 48 -2.831 -4.282 -1.235 1.00 0.49 O ATOM 771 CB LEU A 48 -0.522 -2.309 -2.688 1.00 0.53 C ATOM 772 CG LEU A 48 -0.558 -1.741 -1.260 1.00 0.69 C ATOM 773 CD1 LEU A 48 0.782 -1.895 -0.547 1.00 1.51 C ATOM 774 CD2 LEU A 48 -0.901 -0.256 -1.272 1.00 1.53 C ATOM 0 H LEU A 48 -0.475 -3.667 -4.750 1.00 0.32 H new ATOM 0 HA LEU A 48 -0.472 -4.325 -2.002 1.00 0.39 H new ATOM 0 HB2 LEU A 48 0.499 -2.277 -3.068 1.00 0.53 H new ATOM 0 HB3 LEU A 48 -1.126 -1.683 -3.345 1.00 0.53 H new ATOM 0 HG LEU A 48 -1.322 -2.310 -0.730 1.00 0.69 H new ATOM 0 HD11 LEU A 48 0.709 -1.480 0.458 1.00 1.51 H new ATOM 0 HD12 LEU A 48 1.042 -2.952 -0.485 1.00 1.51 H new ATOM 0 HD13 LEU A 48 1.554 -1.364 -1.104 1.00 1.51 H new ATOM 0 HD21 LEU A 48 -0.920 0.121 -0.250 1.00 1.53 H new ATOM 0 HD22 LEU A 48 -0.149 0.286 -1.845 1.00 1.53 H new ATOM 0 HD23 LEU A 48 -1.880 -0.112 -1.730 1.00 1.53 H new ATOM 786 N ALA A 49 -3.418 -3.436 -3.235 1.00 0.48 N ATOM 787 CA ALA A 49 -4.850 -3.494 -2.985 1.00 0.57 C ATOM 788 C ALA A 49 -5.272 -4.892 -2.546 1.00 0.55 C ATOM 789 O ALA A 49 -5.947 -5.038 -1.534 1.00 0.60 O ATOM 790 CB ALA A 49 -5.655 -3.027 -4.206 1.00 0.64 C ATOM 0 H ALA A 49 -3.172 -3.057 -4.149 1.00 0.48 H new ATOM 0 HA ALA A 49 -5.070 -2.806 -2.169 1.00 0.57 H new ATOM 0 HB1 ALA A 49 -6.720 -3.084 -3.983 1.00 0.64 H new ATOM 0 HB2 ALA A 49 -5.389 -1.997 -4.445 1.00 0.64 H new ATOM 0 HB3 ALA A 49 -5.428 -3.668 -5.058 1.00 0.64 H new ATOM 796 N SER A 50 -4.866 -5.919 -3.288 1.00 0.51 N ATOM 797 CA SER A 50 -5.205 -7.300 -2.982 1.00 0.53 C ATOM 798 C SER A 50 -4.512 -7.767 -1.695 1.00 0.53 C ATOM 799 O SER A 50 -5.150 -8.362 -0.829 1.00 0.60 O ATOM 800 CB SER A 50 -4.894 -8.182 -4.197 1.00 0.59 C ATOM 801 OG SER A 50 -3.581 -7.965 -4.669 1.00 1.77 O ATOM 0 H SER A 50 -4.289 -5.813 -4.123 1.00 0.51 H new ATOM 0 HA SER A 50 -6.274 -7.384 -2.784 1.00 0.53 H new ATOM 0 HB2 SER A 50 -5.017 -9.231 -3.928 1.00 0.59 H new ATOM 0 HB3 SER A 50 -5.608 -7.972 -4.993 1.00 0.59 H new ATOM 0 HG SER A 50 -3.552 -7.133 -5.185 1.00 1.77 H new ATOM 807 N ALA A 51 -3.216 -7.478 -1.552 1.00 0.50 N ATOM 808 CA ALA A 51 -2.409 -7.807 -0.382 1.00 0.57 C ATOM 809 C ALA A 51 -3.026 -7.292 0.919 1.00 0.64 C ATOM 810 O ALA A 51 -3.083 -8.018 1.915 1.00 0.77 O ATOM 811 CB ALA A 51 -1.011 -7.211 -0.552 1.00 0.59 C ATOM 0 H ALA A 51 -2.685 -6.992 -2.274 1.00 0.50 H new ATOM 0 HA ALA A 51 -2.361 -8.894 -0.311 1.00 0.57 H new ATOM 0 HB1 ALA A 51 -0.403 -7.454 0.320 1.00 0.59 H new ATOM 0 HB2 ALA A 51 -0.545 -7.626 -1.446 1.00 0.59 H new ATOM 0 HB3 ALA A 51 -1.087 -6.128 -0.651 1.00 0.59 H new ATOM 817 N LEU A 52 -3.423 -6.017 0.919 1.00 0.66 N ATOM 818 CA LEU A 52 -4.075 -5.380 2.051 1.00 0.78 C ATOM 819 C LEU A 52 -5.528 -5.855 2.151 1.00 0.82 C ATOM 820 O LEU A 52 -6.005 -6.179 3.234 1.00 1.13 O ATOM 821 CB LEU A 52 -4.009 -3.851 1.900 1.00 0.81 C ATOM 822 CG LEU A 52 -2.683 -3.205 2.339 1.00 1.07 C ATOM 823 CD1 LEU A 52 -2.749 -1.695 2.075 1.00 2.03 C ATOM 824 CD2 LEU A 52 -2.382 -3.441 3.826 1.00 1.43 C ATOM 0 H LEU A 52 -3.296 -5.396 0.120 1.00 0.66 H new ATOM 0 HA LEU A 52 -3.558 -5.658 2.969 1.00 0.78 H new ATOM 0 HB2 LEU A 52 -4.190 -3.597 0.856 1.00 0.81 H new ATOM 0 HB3 LEU A 52 -4.819 -3.409 2.480 1.00 0.81 H new ATOM 0 HG LEU A 52 -1.883 -3.669 1.762 1.00 1.07 H new ATOM 0 HD11 LEU A 52 -1.813 -1.230 2.384 1.00 2.03 H new ATOM 0 HD12 LEU A 52 -2.908 -1.518 1.011 1.00 2.03 H new ATOM 0 HD13 LEU A 52 -3.573 -1.262 2.642 1.00 2.03 H new ATOM 0 HD21 LEU A 52 -1.436 -2.966 4.086 1.00 1.43 H new ATOM 0 HD22 LEU A 52 -3.181 -3.014 4.431 1.00 1.43 H new ATOM 0 HD23 LEU A 52 -2.315 -4.512 4.018 1.00 1.43 H new ATOM 836 N GLY A 53 -6.242 -5.863 1.030 1.00 0.68 N ATOM 837 CA GLY A 53 -7.658 -6.185 0.950 1.00 0.74 C ATOM 838 C GLY A 53 -8.478 -4.898 0.853 1.00 0.75 C ATOM 839 O GLY A 53 -9.321 -4.628 1.705 1.00 0.98 O ATOM 0 H GLY A 53 -5.835 -5.637 0.123 1.00 0.68 H new ATOM 0 HA2 GLY A 53 -7.848 -6.815 0.081 1.00 0.74 H new ATOM 0 HA3 GLY A 53 -7.961 -6.755 1.829 1.00 0.74 H new ATOM 843 N VAL A 54 -8.214 -4.102 -0.185 1.00 0.55 N ATOM 844 CA VAL A 54 -8.958 -2.902 -0.550 1.00 0.55 C ATOM 845 C VAL A 54 -9.135 -2.883 -2.069 1.00 0.51 C ATOM 846 O VAL A 54 -8.525 -3.688 -2.768 1.00 0.51 O ATOM 847 CB VAL A 54 -8.232 -1.637 -0.064 1.00 0.55 C ATOM 848 CG1 VAL A 54 -8.180 -1.592 1.462 1.00 0.84 C ATOM 849 CG2 VAL A 54 -6.809 -1.531 -0.622 1.00 0.53 C ATOM 0 H VAL A 54 -7.439 -4.288 -0.822 1.00 0.55 H new ATOM 0 HA VAL A 54 -9.936 -2.916 -0.068 1.00 0.55 H new ATOM 0 HB VAL A 54 -8.806 -0.789 -0.437 1.00 0.55 H new ATOM 0 HG11 VAL A 54 -7.662 -0.688 1.782 1.00 0.84 H new ATOM 0 HG12 VAL A 54 -9.194 -1.589 1.861 1.00 0.84 H new ATOM 0 HG13 VAL A 54 -7.647 -2.467 1.834 1.00 0.84 H new ATOM 0 HG21 VAL A 54 -6.339 -0.621 -0.249 1.00 0.53 H new ATOM 0 HG22 VAL A 54 -6.228 -2.396 -0.303 1.00 0.53 H new ATOM 0 HG23 VAL A 54 -6.847 -1.500 -1.711 1.00 0.53 H new ATOM 859 N SER A 55 -9.960 -1.969 -2.585 1.00 0.56 N ATOM 860 CA SER A 55 -10.212 -1.834 -4.007 1.00 0.65 C ATOM 861 C SER A 55 -9.199 -0.882 -4.648 1.00 0.58 C ATOM 862 O SER A 55 -8.793 0.120 -4.058 1.00 0.49 O ATOM 863 CB SER A 55 -11.648 -1.335 -4.190 1.00 0.78 C ATOM 864 OG SER A 55 -11.903 -0.286 -3.276 1.00 0.83 O ATOM 0 H SER A 55 -10.474 -1.298 -2.014 1.00 0.56 H new ATOM 0 HA SER A 55 -10.097 -2.797 -4.505 1.00 0.65 H new ATOM 0 HB2 SER A 55 -11.795 -0.985 -5.212 1.00 0.78 H new ATOM 0 HB3 SER A 55 -12.352 -2.152 -4.028 1.00 0.78 H new ATOM 0 HG SER A 55 -12.821 0.035 -3.394 1.00 0.83 H new ATOM 870 N VAL A 56 -8.817 -1.175 -5.892 1.00 0.69 N ATOM 871 CA VAL A 56 -7.952 -0.317 -6.688 1.00 0.73 C ATOM 872 C VAL A 56 -8.538 1.089 -6.798 1.00 0.76 C ATOM 873 O VAL A 56 -7.824 2.062 -6.573 1.00 0.76 O ATOM 874 CB VAL A 56 -7.698 -0.985 -8.047 1.00 0.87 C ATOM 875 CG1 VAL A 56 -7.234 0.012 -9.113 1.00 1.06 C ATOM 876 CG2 VAL A 56 -6.640 -2.077 -7.869 1.00 0.77 C ATOM 0 H VAL A 56 -9.105 -2.025 -6.376 1.00 0.69 H new ATOM 0 HA VAL A 56 -6.985 -0.193 -6.200 1.00 0.73 H new ATOM 0 HB VAL A 56 -8.640 -1.409 -8.394 1.00 0.87 H new ATOM 0 HG11 VAL A 56 -7.069 -0.512 -10.054 1.00 1.06 H new ATOM 0 HG12 VAL A 56 -7.998 0.777 -9.253 1.00 1.06 H new ATOM 0 HG13 VAL A 56 -6.305 0.482 -8.792 1.00 1.06 H new ATOM 0 HG21 VAL A 56 -6.450 -2.560 -8.828 1.00 0.77 H new ATOM 0 HG22 VAL A 56 -5.717 -1.632 -7.498 1.00 0.77 H new ATOM 0 HG23 VAL A 56 -6.999 -2.818 -7.154 1.00 0.77 H new ATOM 886 N ASP A 57 -9.835 1.210 -7.086 1.00 0.82 N ATOM 887 CA ASP A 57 -10.517 2.499 -7.067 1.00 0.82 C ATOM 888 C ASP A 57 -10.225 3.252 -5.775 1.00 0.69 C ATOM 889 O ASP A 57 -9.843 4.420 -5.807 1.00 0.72 O ATOM 890 CB ASP A 57 -12.026 2.305 -7.236 1.00 0.88 C ATOM 891 CG ASP A 57 -12.392 2.238 -8.706 1.00 1.89 C ATOM 892 OD1 ASP A 57 -12.300 3.307 -9.346 1.00 3.23 O ATOM 893 OD2 ASP A 57 -12.724 1.122 -9.156 1.00 2.85 O ATOM 0 H ASP A 57 -10.435 0.424 -7.336 1.00 0.82 H new ATOM 0 HA ASP A 57 -10.141 3.093 -7.900 1.00 0.82 H new ATOM 0 HB2 ASP A 57 -12.339 1.389 -6.735 1.00 0.88 H new ATOM 0 HB3 ASP A 57 -12.560 3.127 -6.759 1.00 0.88 H new ATOM 898 N TRP A 58 -10.354 2.582 -4.630 1.00 0.64 N ATOM 899 CA TRP A 58 -10.092 3.222 -3.353 1.00 0.57 C ATOM 900 C TRP A 58 -8.602 3.543 -3.236 1.00 0.58 C ATOM 901 O TRP A 58 -8.198 4.541 -2.650 1.00 0.61 O ATOM 902 CB TRP A 58 -10.617 2.353 -2.213 1.00 0.57 C ATOM 903 CG TRP A 58 -10.394 2.904 -0.843 1.00 0.52 C ATOM 904 CD1 TRP A 58 -11.215 3.743 -0.173 1.00 0.61 C ATOM 905 CD2 TRP A 58 -9.259 2.665 0.033 1.00 0.48 C ATOM 906 NE1 TRP A 58 -10.661 4.041 1.057 1.00 0.61 N ATOM 907 CE2 TRP A 58 -9.460 3.388 1.245 1.00 0.54 C ATOM 908 CE3 TRP A 58 -8.066 1.924 -0.091 1.00 0.50 C ATOM 909 CZ2 TRP A 58 -8.525 3.357 2.293 1.00 0.61 C ATOM 910 CZ3 TRP A 58 -7.138 1.871 0.960 1.00 0.57 C ATOM 911 CH2 TRP A 58 -7.378 2.563 2.157 1.00 0.63 C ATOM 0 H TRP A 58 -10.636 1.604 -4.566 1.00 0.64 H new ATOM 0 HA TRP A 58 -10.626 4.170 -3.287 1.00 0.57 H new ATOM 0 HB2 TRP A 58 -11.687 2.200 -2.357 1.00 0.57 H new ATOM 0 HB3 TRP A 58 -10.143 1.373 -2.276 1.00 0.57 H new ATOM 0 HD1 TRP A 58 -12.157 4.121 -0.542 1.00 0.61 H new ATOM 0 HE1 TRP A 58 -11.087 4.666 1.741 1.00 0.61 H new ATOM 0 HE3 TRP A 58 -7.864 1.390 -1.008 1.00 0.50 H new ATOM 0 HZ2 TRP A 58 -8.688 3.936 3.190 1.00 0.61 H new ATOM 0 HZ3 TRP A 58 -6.232 1.293 0.847 1.00 0.57 H new ATOM 0 HH2 TRP A 58 -6.677 2.484 2.975 1.00 0.63 H new ATOM 922 N LEU A 59 -7.735 2.735 -3.829 1.00 0.64 N ATOM 923 CA LEU A 59 -6.351 3.140 -3.935 1.00 0.77 C ATOM 924 C LEU A 59 -6.139 4.344 -4.875 1.00 1.02 C ATOM 925 O LEU A 59 -5.217 5.114 -4.622 1.00 1.20 O ATOM 926 CB LEU A 59 -5.471 1.924 -4.236 1.00 0.68 C ATOM 927 CG LEU A 59 -4.953 1.180 -2.997 1.00 0.68 C ATOM 928 CD1 LEU A 59 -4.001 0.071 -3.451 1.00 0.72 C ATOM 929 CD2 LEU A 59 -4.207 2.089 -2.007 1.00 0.86 C ATOM 0 H LEU A 59 -7.959 1.825 -4.231 1.00 0.64 H new ATOM 0 HA LEU A 59 -6.028 3.527 -2.969 1.00 0.77 H new ATOM 0 HB2 LEU A 59 -6.039 1.226 -4.850 1.00 0.68 H new ATOM 0 HB3 LEU A 59 -4.617 2.250 -4.830 1.00 0.68 H new ATOM 0 HG LEU A 59 -5.824 0.782 -2.477 1.00 0.68 H new ATOM 0 HD11 LEU A 59 -3.626 -0.466 -2.580 1.00 0.72 H new ATOM 0 HD12 LEU A 59 -4.534 -0.622 -4.102 1.00 0.72 H new ATOM 0 HD13 LEU A 59 -3.165 0.510 -3.995 1.00 0.72 H new ATOM 0 HD21 LEU A 59 -3.868 1.499 -1.155 1.00 0.86 H new ATOM 0 HD22 LEU A 59 -3.346 2.538 -2.503 1.00 0.86 H new ATOM 0 HD23 LEU A 59 -4.877 2.876 -1.660 1.00 0.86 H new ATOM 941 N LEU A 60 -6.985 4.589 -5.886 1.00 1.08 N ATOM 942 CA LEU A 60 -6.884 5.738 -6.803 1.00 1.28 C ATOM 943 C LEU A 60 -7.504 7.020 -6.224 1.00 1.38 C ATOM 944 O LEU A 60 -6.781 7.974 -5.936 1.00 1.47 O ATOM 945 CB LEU A 60 -7.524 5.407 -8.157 1.00 1.36 C ATOM 946 CG LEU A 60 -6.806 4.274 -8.901 1.00 1.60 C ATOM 947 CD1 LEU A 60 -7.704 3.743 -10.022 1.00 2.51 C ATOM 948 CD2 LEU A 60 -5.478 4.734 -9.503 1.00 1.86 C ATOM 0 H LEU A 60 -7.777 3.981 -6.095 1.00 1.08 H new ATOM 0 HA LEU A 60 -5.820 5.931 -6.942 1.00 1.28 H new ATOM 0 HB2 LEU A 60 -8.566 5.128 -8.001 1.00 1.36 H new ATOM 0 HB3 LEU A 60 -7.523 6.301 -8.781 1.00 1.36 H new ATOM 0 HG LEU A 60 -6.595 3.489 -8.175 1.00 1.60 H new ATOM 0 HD11 LEU A 60 -7.191 2.938 -10.549 1.00 2.51 H new ATOM 0 HD12 LEU A 60 -8.633 3.364 -9.595 1.00 2.51 H new ATOM 0 HD13 LEU A 60 -7.928 4.549 -10.721 1.00 2.51 H new ATOM 0 HD21 LEU A 60 -5.004 3.899 -10.020 1.00 1.86 H new ATOM 0 HD22 LEU A 60 -5.660 5.543 -10.210 1.00 1.86 H new ATOM 0 HD23 LEU A 60 -4.821 5.088 -8.708 1.00 1.86 H new ATOM 960 N ASN A 61 -8.805 6.985 -5.915 1.00 1.35 N ATOM 961 CA ASN A 61 -9.492 8.036 -5.162 1.00 1.33 C ATOM 962 C ASN A 61 -9.228 7.924 -3.657 1.00 0.98 C ATOM 963 O ASN A 61 -8.527 8.791 -3.139 1.00 1.57 O ATOM 964 CB ASN A 61 -10.982 8.140 -5.505 1.00 1.93 C ATOM 965 CG ASN A 61 -11.710 6.804 -5.435 1.00 2.66 C ATOM 966 OD1 ASN A 61 -11.941 6.270 -4.354 1.00 4.24 O ATOM 967 ND2 ASN A 61 -12.051 6.246 -6.591 1.00 2.51 N ATOM 0 H ASN A 61 -9.417 6.215 -6.185 1.00 1.35 H new ATOM 0 HA ASN A 61 -9.059 8.984 -5.482 1.00 1.33 H new ATOM 0 HB2 ASN A 61 -11.458 8.842 -4.820 1.00 1.93 H new ATOM 0 HB3 ASN A 61 -11.089 8.552 -6.508 1.00 1.93 H new ATOM 0 HD21 ASN A 61 -12.523 5.342 -6.601 1.00 2.51 H new ATOM 0 HD22 ASN A 61 -11.841 6.722 -7.468 1.00 2.51 H new ATOM 974 N GLY A 62 -9.647 6.881 -2.950 1.00 0.94 N ATOM 975 CA GLY A 62 -9.290 6.736 -1.543 1.00 1.31 C ATOM 976 C GLY A 62 -9.972 7.753 -0.654 1.00 1.28 C ATOM 977 O GLY A 62 -9.425 8.817 -0.380 1.00 2.52 O ATOM 0 H GLY A 62 -10.228 6.130 -3.322 1.00 0.94 H new ATOM 0 HA2 GLY A 62 -9.554 5.733 -1.208 1.00 1.31 H new ATOM 0 HA3 GLY A 62 -8.210 6.834 -1.436 1.00 1.31 H new