USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 481 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 30 CYS SG : rot 180:sc= -1.31 USER MOD Set 1.2: A 36 ASN : amide:sc= -7.2! C(o=-8.5!,f=-18!) USER MOD Single : A 6 SER OG : rot -108:sc= 0.933 USER MOD Single : A 7 LYS NZ :NH3+ -175:sc= -2.9! (180deg=-2.94!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN :FLIP amide:sc= -2.35! C(o=-7.3!,f=-2.4!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.28 X(o=-0.28,f=-0.015) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.196 F(o=-3.9!,f=-0.2) USER MOD Single : A 24 GLN : amide:sc=-0.00794 K(o=-0.0079,f=-1.8!) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN :FLIP amide:sc= -1.7! C(o=-3.2!,f=-1.7!) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 149:sc= -1.02 (180deg=-1.72) USER MOD Single : A 40 TYR OH : rot -123:sc= -0.847 USER MOD Single : A 41 GLN : amide:sc= -0.723 K(o=-0.72,f=-1.6) USER MOD Single : A 42 ASN : amide:sc= -0.192 K(o=-0.19,f=-1.1) USER MOD Single : A 44 LYS NZ :NH3+ -132:sc= -2.24 (180deg=-4.57!) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -0.322 X(o=-0.32,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -133:sc= -0.21 (180deg=-1.25!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.17 K(o=-0.17,f=-1.4!) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0.45 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -14.688 -2.977 0.958 1.00 0.00 N ATOM 2 CA PRO A 1 -13.488 -3.386 1.735 1.00 0.00 C ATOM 3 C PRO A 1 -13.336 -2.464 2.952 1.00 0.00 C ATOM 4 O PRO A 1 -12.271 -2.347 3.526 1.00 0.00 O ATOM 5 CB PRO A 1 -12.259 -3.268 0.808 1.00 0.00 C ATOM 6 CG PRO A 1 -12.684 -2.299 -0.264 1.00 0.00 C ATOM 7 CD PRO A 1 -14.220 -2.376 -0.315 1.00 0.00 C ATOM 0 H2 PRO A 1 -15.245 -2.306 1.487 1.00 0.00 H new ATOM 0 H3 PRO A 1 -15.287 -3.782 0.774 1.00 0.00 H new ATOM 0 HA PRO A 1 -13.583 -4.412 2.090 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -11.387 -2.902 1.350 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -11.988 -4.235 0.384 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -12.351 -1.288 -0.031 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -12.247 -2.565 -1.227 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -14.648 -1.382 -0.448 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -14.544 -2.979 -1.163 1.00 0.00 H new ATOM 17 N GLU A 2 -14.395 -1.812 3.349 1.00 0.00 N ATOM 18 CA GLU A 2 -14.312 -0.901 4.527 1.00 0.00 C ATOM 19 C GLU A 2 -13.796 -1.678 5.740 1.00 0.00 C ATOM 20 O GLU A 2 -13.213 -1.117 6.646 1.00 0.00 O ATOM 21 CB GLU A 2 -15.701 -0.340 4.838 1.00 0.00 C ATOM 22 CG GLU A 2 -16.284 0.307 3.580 1.00 0.00 C ATOM 23 CD GLU A 2 -17.646 0.922 3.907 1.00 0.00 C ATOM 24 OE1 GLU A 2 -18.433 0.256 4.559 1.00 0.00 O ATOM 25 OE2 GLU A 2 -17.879 2.048 3.500 1.00 0.00 O ATOM 0 H GLU A 2 -15.313 -1.870 2.909 1.00 0.00 H new ATOM 0 HA GLU A 2 -13.629 -0.081 4.302 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -16.357 -1.137 5.187 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -15.637 0.394 5.641 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -15.607 1.075 3.206 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -16.389 -0.437 2.791 1.00 0.00 H new ATOM 32 N GLU A 3 -14.011 -2.964 5.766 1.00 0.00 N ATOM 33 CA GLU A 3 -13.539 -3.777 6.921 1.00 0.00 C ATOM 34 C GLU A 3 -12.014 -3.704 7.020 1.00 0.00 C ATOM 35 O GLU A 3 -11.465 -3.404 8.061 1.00 0.00 O ATOM 36 CB GLU A 3 -13.970 -5.234 6.725 1.00 0.00 C ATOM 37 CG GLU A 3 -13.512 -6.075 7.922 1.00 0.00 C ATOM 38 CD GLU A 3 -14.146 -7.466 7.845 1.00 0.00 C ATOM 39 OE1 GLU A 3 -15.274 -7.607 8.287 1.00 0.00 O ATOM 40 OE2 GLU A 3 -13.492 -8.366 7.344 1.00 0.00 O ATOM 0 H GLU A 3 -14.494 -3.488 5.036 1.00 0.00 H new ATOM 0 HA GLU A 3 -13.976 -3.385 7.840 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -15.054 -5.292 6.621 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -13.540 -5.630 5.805 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.425 -6.159 7.925 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -13.797 -5.586 8.853 1.00 0.00 H new ATOM 47 N VAL A 4 -11.322 -3.984 5.950 1.00 0.00 N ATOM 48 CA VAL A 4 -9.831 -3.939 5.992 1.00 0.00 C ATOM 49 C VAL A 4 -9.357 -2.488 6.051 1.00 0.00 C ATOM 50 O VAL A 4 -8.499 -2.145 6.836 1.00 0.00 O ATOM 51 CB VAL A 4 -9.269 -4.614 4.743 1.00 0.00 C ATOM 52 CG1 VAL A 4 -7.747 -4.725 4.857 1.00 0.00 C ATOM 53 CG2 VAL A 4 -9.872 -6.012 4.622 1.00 0.00 C ATOM 0 H VAL A 4 -11.723 -4.242 5.048 1.00 0.00 H new ATOM 0 HA VAL A 4 -9.478 -4.464 6.880 1.00 0.00 H new ATOM 0 HB VAL A 4 -9.520 -4.023 3.862 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -7.349 -5.207 3.964 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -7.316 -3.729 4.954 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.490 -5.318 5.735 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.477 -6.503 3.733 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -9.614 -6.597 5.505 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -10.956 -5.935 4.542 1.00 0.00 H new ATOM 63 N ILE A 5 -9.908 -1.623 5.244 1.00 0.00 N ATOM 64 CA ILE A 5 -9.467 -0.198 5.288 1.00 0.00 C ATOM 65 C ILE A 5 -9.551 0.291 6.733 1.00 0.00 C ATOM 66 O ILE A 5 -8.866 1.211 7.134 1.00 0.00 O ATOM 67 CB ILE A 5 -10.371 0.655 4.395 1.00 0.00 C ATOM 68 CG1 ILE A 5 -10.264 0.157 2.945 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.926 2.121 4.476 1.00 0.00 C ATOM 70 CD1 ILE A 5 -11.327 0.840 2.079 1.00 0.00 C ATOM 0 H ILE A 5 -10.637 -1.837 4.563 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.442 -0.114 4.926 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.405 0.574 4.729 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.270 0.369 2.551 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.396 -0.925 2.912 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -10.568 2.732 3.841 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.000 2.467 5.507 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.893 2.207 4.138 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.245 0.482 1.053 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.318 0.605 2.467 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.175 1.919 2.100 1.00 0.00 H new ATOM 82 N SER A 6 -10.378 -0.337 7.521 1.00 0.00 N ATOM 83 CA SER A 6 -10.500 0.066 8.945 1.00 0.00 C ATOM 84 C SER A 6 -9.187 -0.249 9.667 1.00 0.00 C ATOM 85 O SER A 6 -8.759 0.481 10.535 1.00 0.00 O ATOM 86 CB SER A 6 -11.646 -0.707 9.607 1.00 0.00 C ATOM 87 OG SER A 6 -11.184 -1.995 9.993 1.00 0.00 O ATOM 0 H SER A 6 -10.975 -1.114 7.237 1.00 0.00 H new ATOM 0 HA SER A 6 -10.709 1.134 9.005 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.011 -0.163 10.478 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.484 -0.801 8.916 1.00 0.00 H new ATOM 0 HG SER A 6 -11.568 -2.672 9.398 1.00 0.00 H new ATOM 93 N LYS A 7 -8.547 -1.339 9.323 1.00 0.00 N ATOM 94 CA LYS A 7 -7.263 -1.694 10.007 1.00 0.00 C ATOM 95 C LYS A 7 -6.151 -0.750 9.539 1.00 0.00 C ATOM 96 O LYS A 7 -5.221 -0.458 10.264 1.00 0.00 O ATOM 97 CB LYS A 7 -6.897 -3.171 9.705 1.00 0.00 C ATOM 98 CG LYS A 7 -6.221 -3.342 8.310 1.00 0.00 C ATOM 99 CD LYS A 7 -4.682 -3.402 8.430 1.00 0.00 C ATOM 100 CE LYS A 7 -4.232 -4.677 9.175 1.00 0.00 C ATOM 101 NZ LYS A 7 -2.936 -5.141 8.608 1.00 0.00 N ATOM 0 H LYS A 7 -8.854 -1.994 8.604 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.381 -1.583 11.085 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.225 -3.542 10.479 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.799 -3.782 9.746 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.586 -4.254 7.837 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.504 -2.512 7.663 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.236 -3.381 7.436 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.321 -2.521 8.960 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.124 -4.472 10.240 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.987 -5.457 9.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.669 -6.045 9.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.033 -5.270 7.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.199 -4.432 8.800 1.00 0.00 H new ATOM 115 N ILE A 8 -6.238 -0.289 8.324 1.00 0.00 N ATOM 116 CA ILE A 8 -5.188 0.619 7.784 1.00 0.00 C ATOM 117 C ILE A 8 -5.302 1.996 8.445 1.00 0.00 C ATOM 118 O ILE A 8 -4.366 2.771 8.438 1.00 0.00 O ATOM 119 CB ILE A 8 -5.372 0.709 6.255 1.00 0.00 C ATOM 120 CG1 ILE A 8 -4.808 -0.584 5.599 1.00 0.00 C ATOM 121 CG2 ILE A 8 -4.645 1.944 5.690 1.00 0.00 C ATOM 122 CD1 ILE A 8 -5.630 -0.965 4.363 1.00 0.00 C ATOM 0 H ILE A 8 -6.997 -0.503 7.677 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.192 0.234 8.002 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.434 0.807 6.029 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.767 -0.430 5.316 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.825 -1.401 6.320 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.788 1.988 4.610 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.052 2.846 6.147 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.580 1.873 5.912 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.220 -1.872 3.919 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.666 -1.140 4.655 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.590 -0.154 3.636 1.00 0.00 H new ATOM 134 N MET A 9 -6.425 2.304 9.032 1.00 0.00 N ATOM 135 CA MET A 9 -6.561 3.627 9.702 1.00 0.00 C ATOM 136 C MET A 9 -5.532 3.699 10.837 1.00 0.00 C ATOM 137 O MET A 9 -5.338 4.726 11.456 1.00 0.00 O ATOM 138 CB MET A 9 -7.995 3.787 10.253 1.00 0.00 C ATOM 139 CG MET A 9 -8.133 3.117 11.635 1.00 0.00 C ATOM 140 SD MET A 9 -9.880 2.779 11.972 1.00 0.00 S ATOM 141 CE MET A 9 -9.735 2.609 13.768 1.00 0.00 C ATOM 0 H MET A 9 -7.248 1.703 9.077 1.00 0.00 H new ATOM 0 HA MET A 9 -6.379 4.435 8.994 1.00 0.00 H new ATOM 0 HB2 MET A 9 -8.242 4.846 10.332 1.00 0.00 H new ATOM 0 HB3 MET A 9 -8.708 3.344 9.557 1.00 0.00 H new ATOM 0 HG2 MET A 9 -7.561 2.189 11.660 1.00 0.00 H new ATOM 0 HG3 MET A 9 -7.722 3.766 12.408 1.00 0.00 H new ATOM 0 HE1 MET A 9 -10.715 2.394 14.193 1.00 0.00 H new ATOM 0 HE2 MET A 9 -9.051 1.794 14.002 1.00 0.00 H new ATOM 0 HE3 MET A 9 -9.352 3.537 14.192 1.00 0.00 H new ATOM 151 N GLU A 10 -4.879 2.600 11.109 1.00 0.00 N ATOM 152 CA GLU A 10 -3.863 2.572 12.200 1.00 0.00 C ATOM 153 C GLU A 10 -2.818 3.667 11.975 1.00 0.00 C ATOM 154 O GLU A 10 -1.994 3.934 12.826 1.00 0.00 O ATOM 155 CB GLU A 10 -3.169 1.207 12.204 1.00 0.00 C ATOM 156 CG GLU A 10 -2.469 0.977 10.856 1.00 0.00 C ATOM 157 CD GLU A 10 -1.992 -0.475 10.767 1.00 0.00 C ATOM 158 OE1 GLU A 10 -1.047 -0.811 11.461 1.00 0.00 O ATOM 159 OE2 GLU A 10 -2.581 -1.226 10.006 1.00 0.00 O ATOM 0 H GLU A 10 -5.007 1.715 10.618 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.359 2.743 13.155 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.442 1.161 13.015 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.899 0.418 12.385 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.154 1.196 10.037 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.622 1.656 10.754 1.00 0.00 H new ATOM 166 N ASN A 11 -2.836 4.295 10.830 1.00 0.00 N ATOM 167 CA ASN A 11 -1.835 5.363 10.542 1.00 0.00 C ATOM 168 C ASN A 11 -2.435 6.371 9.553 1.00 0.00 C ATOM 169 O ASN A 11 -2.342 6.184 8.356 1.00 0.00 O ATOM 170 CB ASN A 11 -0.592 4.722 9.911 1.00 0.00 C ATOM 171 CG ASN A 11 0.518 5.768 9.772 1.00 0.00 C ATOM 172 OD1 ASN A 11 0.268 7.016 10.068 1.00 0.00 O flip ATOM 173 ND2 ASN A 11 1.626 5.447 9.391 1.00 0.00 N flip ATOM 0 H ASN A 11 -3.503 4.114 10.080 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.565 5.874 11.466 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.247 3.892 10.528 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.841 4.310 8.933 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.823 4.473 9.159 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.359 6.151 9.303 1.00 0.00 H new ATOM 180 N PRO A 12 -3.045 7.437 10.028 1.00 0.00 N ATOM 181 CA PRO A 12 -3.649 8.465 9.130 1.00 0.00 C ATOM 182 C PRO A 12 -2.705 8.823 7.977 1.00 0.00 C ATOM 183 O PRO A 12 -3.104 9.384 6.976 1.00 0.00 O ATOM 184 CB PRO A 12 -3.875 9.660 10.066 1.00 0.00 C ATOM 185 CG PRO A 12 -4.130 9.033 11.400 1.00 0.00 C ATOM 186 CD PRO A 12 -3.231 7.789 11.452 1.00 0.00 C ATOM 0 HA PRO A 12 -4.566 8.125 8.648 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.005 10.316 10.093 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.721 10.266 9.742 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.891 9.723 12.209 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.180 8.762 11.511 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.280 8.001 11.940 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.701 6.978 12.008 1.00 0.00 H new ATOM 194 N ASP A 13 -1.455 8.478 8.117 1.00 0.00 N ATOM 195 CA ASP A 13 -0.465 8.764 7.043 1.00 0.00 C ATOM 196 C ASP A 13 -0.739 7.832 5.863 1.00 0.00 C ATOM 197 O ASP A 13 -0.696 8.232 4.717 1.00 0.00 O ATOM 198 CB ASP A 13 0.947 8.513 7.578 1.00 0.00 C ATOM 199 CG ASP A 13 1.977 8.969 6.543 1.00 0.00 C ATOM 200 OD1 ASP A 13 1.737 9.979 5.903 1.00 0.00 O ATOM 201 OD2 ASP A 13 2.989 8.301 6.409 1.00 0.00 O ATOM 0 H ASP A 13 -1.075 8.006 8.937 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.549 9.802 6.722 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.093 9.053 8.514 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.081 7.454 7.797 1.00 0.00 H new ATOM 206 N VAL A 14 -1.038 6.591 6.142 1.00 0.00 N ATOM 207 CA VAL A 14 -1.336 5.628 5.049 1.00 0.00 C ATOM 208 C VAL A 14 -2.708 5.964 4.488 1.00 0.00 C ATOM 209 O VAL A 14 -2.930 5.946 3.296 1.00 0.00 O ATOM 210 CB VAL A 14 -1.334 4.207 5.621 1.00 0.00 C ATOM 211 CG1 VAL A 14 -1.728 3.202 4.538 1.00 0.00 C ATOM 212 CG2 VAL A 14 0.068 3.873 6.138 1.00 0.00 C ATOM 0 H VAL A 14 -1.088 6.204 7.084 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.587 5.691 4.259 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.054 4.150 6.437 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.723 2.196 4.956 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.727 3.437 4.170 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.016 3.256 3.715 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.074 2.862 6.546 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.783 3.937 5.318 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.346 4.581 6.919 1.00 0.00 H new ATOM 222 N ALA A 15 -3.626 6.289 5.346 1.00 0.00 N ATOM 223 CA ALA A 15 -4.984 6.651 4.880 1.00 0.00 C ATOM 224 C ALA A 15 -4.874 7.854 3.943 1.00 0.00 C ATOM 225 O ALA A 15 -5.581 7.964 2.961 1.00 0.00 O ATOM 226 CB ALA A 15 -5.830 7.017 6.091 1.00 0.00 C ATOM 0 H ALA A 15 -3.492 6.319 6.357 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.445 5.817 4.350 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -6.835 7.287 5.765 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.885 6.164 6.768 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.377 7.863 6.609 1.00 0.00 H new ATOM 232 N MET A 16 -3.972 8.749 4.240 1.00 0.00 N ATOM 233 CA MET A 16 -3.779 9.942 3.374 1.00 0.00 C ATOM 234 C MET A 16 -3.029 9.507 2.122 1.00 0.00 C ATOM 235 O MET A 16 -3.276 9.981 1.031 1.00 0.00 O ATOM 236 CB MET A 16 -2.953 10.982 4.128 1.00 0.00 C ATOM 237 CG MET A 16 -2.911 12.287 3.328 1.00 0.00 C ATOM 238 SD MET A 16 -2.042 13.556 4.287 1.00 0.00 S ATOM 239 CE MET A 16 -0.361 13.160 3.742 1.00 0.00 C ATOM 0 H MET A 16 -3.357 8.703 5.052 1.00 0.00 H new ATOM 0 HA MET A 16 -4.742 10.376 3.103 1.00 0.00 H new ATOM 0 HB2 MET A 16 -3.387 11.161 5.112 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.941 10.610 4.289 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.406 12.126 2.376 1.00 0.00 H new ATOM 0 HG3 MET A 16 -3.924 12.619 3.099 1.00 0.00 H new ATOM 0 HE1 MET A 16 0.346 13.836 4.222 1.00 0.00 H new ATOM 0 HE2 MET A 16 -0.123 12.132 4.015 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.293 13.273 2.660 1.00 0.00 H new ATOM 249 N ALA A 17 -2.115 8.590 2.280 1.00 0.00 N ATOM 250 CA ALA A 17 -1.345 8.097 1.111 1.00 0.00 C ATOM 251 C ALA A 17 -2.287 7.270 0.249 1.00 0.00 C ATOM 252 O ALA A 17 -2.183 7.236 -0.959 1.00 0.00 O ATOM 253 CB ALA A 17 -0.184 7.228 1.596 1.00 0.00 C ATOM 0 H ALA A 17 -1.870 8.161 3.173 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.940 8.930 0.536 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.382 6.865 0.738 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.469 7.819 2.238 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.575 6.380 2.158 1.00 0.00 H new ATOM 259 N PHE A 18 -3.226 6.617 0.873 1.00 0.00 N ATOM 260 CA PHE A 18 -4.205 5.801 0.107 1.00 0.00 C ATOM 261 C PHE A 18 -4.889 6.712 -0.923 1.00 0.00 C ATOM 262 O PHE A 18 -5.450 6.255 -1.899 1.00 0.00 O ATOM 263 CB PHE A 18 -5.249 5.230 1.091 1.00 0.00 C ATOM 264 CG PHE A 18 -4.946 3.776 1.412 1.00 0.00 C ATOM 265 CD1 PHE A 18 -3.638 3.389 1.731 1.00 0.00 C ATOM 266 CD2 PHE A 18 -5.973 2.820 1.399 1.00 0.00 C ATOM 267 CE1 PHE A 18 -3.357 2.051 2.033 1.00 0.00 C ATOM 268 CE2 PHE A 18 -5.690 1.484 1.701 1.00 0.00 C ATOM 269 CZ PHE A 18 -4.381 1.100 2.017 1.00 0.00 C ATOM 0 H PHE A 18 -3.357 6.614 1.884 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.711 4.977 -0.407 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.250 5.818 2.009 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.246 5.312 0.659 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.846 4.123 1.744 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.983 3.116 1.156 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.348 1.754 2.278 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.481 0.749 1.690 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.163 0.068 2.249 1.00 0.00 H new ATOM 279 N GLN A 19 -4.841 8.002 -0.704 1.00 0.00 N ATOM 280 CA GLN A 19 -5.482 8.959 -1.655 1.00 0.00 C ATOM 281 C GLN A 19 -4.481 9.354 -2.743 1.00 0.00 C ATOM 282 O GLN A 19 -4.601 10.399 -3.352 1.00 0.00 O ATOM 283 CB GLN A 19 -5.921 10.211 -0.893 1.00 0.00 C ATOM 284 CG GLN A 19 -6.915 9.821 0.202 1.00 0.00 C ATOM 285 CD GLN A 19 -7.261 11.054 1.040 1.00 0.00 C ATOM 286 OE1 GLN A 19 -7.673 12.067 0.510 1.00 0.00 O ATOM 287 NE2 GLN A 19 -7.110 11.010 2.335 1.00 0.00 N ATOM 0 H GLN A 19 -4.382 8.435 0.098 1.00 0.00 H new ATOM 0 HA GLN A 19 -6.348 8.485 -2.116 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.054 10.704 -0.453 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.380 10.924 -1.578 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -7.819 9.406 -0.244 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.487 9.045 0.837 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.764 10.160 2.780 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.338 11.826 2.903 1.00 0.00 H new ATOM 296 N ASN A 20 -3.502 8.518 -3.002 1.00 0.00 N ATOM 297 CA ASN A 20 -2.490 8.821 -4.061 1.00 0.00 C ATOM 298 C ASN A 20 -2.740 7.861 -5.228 1.00 0.00 C ATOM 299 O ASN A 20 -3.180 6.747 -5.022 1.00 0.00 O ATOM 300 CB ASN A 20 -1.080 8.596 -3.499 1.00 0.00 C ATOM 301 CG ASN A 20 -0.742 9.706 -2.500 1.00 0.00 C ATOM 302 OD1 ASN A 20 -1.649 10.099 -1.648 1.00 0.00 O flip ATOM 303 ND2 ASN A 20 0.359 10.220 -2.495 1.00 0.00 N flip ATOM 0 H ASN A 20 -3.361 7.631 -2.519 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.574 9.856 -4.392 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.023 7.623 -3.010 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.351 8.588 -4.310 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.068 9.913 -3.161 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.574 10.958 -1.825 1.00 0.00 H new ATOM 310 N PRO A 21 -2.488 8.272 -6.445 1.00 0.00 N ATOM 311 CA PRO A 21 -2.726 7.398 -7.628 1.00 0.00 C ATOM 312 C PRO A 21 -1.742 6.221 -7.688 1.00 0.00 C ATOM 313 O PRO A 21 -2.127 5.092 -7.919 1.00 0.00 O ATOM 314 CB PRO A 21 -2.540 8.346 -8.825 1.00 0.00 C ATOM 315 CG PRO A 21 -1.610 9.406 -8.322 1.00 0.00 C ATOM 316 CD PRO A 21 -1.952 9.589 -6.839 1.00 0.00 C ATOM 0 HA PRO A 21 -3.711 6.932 -7.603 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -2.119 7.823 -9.684 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -3.491 8.772 -9.146 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -0.570 9.107 -8.450 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.744 10.337 -8.872 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -1.072 9.856 -6.254 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -2.685 10.382 -6.691 1.00 0.00 H new ATOM 324 N ARG A 22 -0.480 6.474 -7.478 1.00 0.00 N ATOM 325 CA ARG A 22 0.514 5.366 -7.522 1.00 0.00 C ATOM 326 C ARG A 22 0.175 4.346 -6.433 1.00 0.00 C ATOM 327 O ARG A 22 0.380 3.160 -6.593 1.00 0.00 O ATOM 328 CB ARG A 22 1.922 5.924 -7.282 1.00 0.00 C ATOM 329 CG ARG A 22 2.188 7.103 -8.228 1.00 0.00 C ATOM 330 CD ARG A 22 2.095 6.645 -9.693 1.00 0.00 C ATOM 331 NE ARG A 22 2.823 7.616 -10.560 1.00 0.00 N ATOM 332 CZ ARG A 22 2.331 8.809 -10.770 1.00 0.00 C ATOM 333 NH1 ARG A 22 1.196 9.154 -10.225 1.00 0.00 N ATOM 334 NH2 ARG A 22 2.974 9.655 -11.526 1.00 0.00 N ATOM 0 H ARG A 22 -0.095 7.397 -7.278 1.00 0.00 H new ATOM 0 HA ARG A 22 0.482 4.885 -8.500 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.022 6.249 -6.246 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.664 5.142 -7.444 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.465 7.897 -8.042 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.176 7.519 -8.032 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.524 5.649 -9.803 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.051 6.578 -9.999 1.00 0.00 H new ATOM 0 HE ARG A 22 3.708 7.348 -10.991 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.692 8.493 -9.634 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.813 10.085 -10.390 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.860 9.386 -11.953 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.591 10.586 -11.690 1.00 0.00 H new ATOM 348 N VAL A 23 -0.346 4.803 -5.326 1.00 0.00 N ATOM 349 CA VAL A 23 -0.707 3.867 -4.221 1.00 0.00 C ATOM 350 C VAL A 23 -1.983 3.114 -4.594 1.00 0.00 C ATOM 351 O VAL A 23 -2.027 1.900 -4.571 1.00 0.00 O ATOM 352 CB VAL A 23 -0.930 4.662 -2.933 1.00 0.00 C ATOM 353 CG1 VAL A 23 -1.313 3.709 -1.794 1.00 0.00 C ATOM 354 CG2 VAL A 23 0.363 5.398 -2.573 1.00 0.00 C ATOM 0 H VAL A 23 -0.538 5.787 -5.138 1.00 0.00 H new ATOM 0 HA VAL A 23 0.101 3.152 -4.065 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.736 5.381 -3.081 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.471 4.280 -0.879 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.230 3.181 -2.055 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.511 2.988 -1.638 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.214 5.968 -1.656 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.164 4.674 -2.424 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.633 6.077 -3.382 1.00 0.00 H new ATOM 364 N GLN A 24 -3.022 3.821 -4.954 1.00 0.00 N ATOM 365 CA GLN A 24 -4.285 3.133 -5.344 1.00 0.00 C ATOM 366 C GLN A 24 -3.975 2.183 -6.498 1.00 0.00 C ATOM 367 O GLN A 24 -4.530 1.107 -6.606 1.00 0.00 O ATOM 368 CB GLN A 24 -5.320 4.169 -5.791 1.00 0.00 C ATOM 369 CG GLN A 24 -6.653 3.472 -6.074 1.00 0.00 C ATOM 370 CD GLN A 24 -7.723 4.522 -6.381 1.00 0.00 C ATOM 371 OE1 GLN A 24 -7.564 5.682 -6.055 1.00 0.00 O ATOM 372 NE2 GLN A 24 -8.814 4.161 -6.999 1.00 0.00 N ATOM 0 H GLN A 24 -3.050 4.840 -4.994 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.688 2.577 -4.497 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.450 4.925 -5.017 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.971 4.685 -6.685 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.547 2.789 -6.917 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.952 2.873 -5.214 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.947 3.187 -7.272 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.534 4.852 -7.209 1.00 0.00 H new ATOM 381 N ALA A 25 -3.070 2.576 -7.351 1.00 0.00 N ATOM 382 CA ALA A 25 -2.684 1.711 -8.498 1.00 0.00 C ATOM 383 C ALA A 25 -1.806 0.575 -7.982 1.00 0.00 C ATOM 384 O ALA A 25 -1.790 -0.509 -8.527 1.00 0.00 O ATOM 385 CB ALA A 25 -1.899 2.545 -9.510 1.00 0.00 C ATOM 0 H ALA A 25 -2.578 3.468 -7.301 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.573 1.301 -8.977 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.612 1.918 -10.354 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.521 3.368 -9.864 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.003 2.945 -9.035 1.00 0.00 H new ATOM 391 N ALA A 26 -1.077 0.815 -6.927 1.00 0.00 N ATOM 392 CA ALA A 26 -0.204 -0.251 -6.368 1.00 0.00 C ATOM 393 C ALA A 26 -1.082 -1.342 -5.755 1.00 0.00 C ATOM 394 O ALA A 26 -0.848 -2.519 -5.944 1.00 0.00 O ATOM 395 CB ALA A 26 0.708 0.350 -5.296 1.00 0.00 C ATOM 0 H ALA A 26 -1.049 1.705 -6.429 1.00 0.00 H new ATOM 0 HA ALA A 26 0.412 -0.682 -7.158 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.349 -0.430 -4.885 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.326 1.131 -5.740 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.100 0.778 -4.499 1.00 0.00 H new ATOM 401 N LEU A 27 -2.102 -0.961 -5.033 1.00 0.00 N ATOM 402 CA LEU A 27 -3.006 -1.977 -4.420 1.00 0.00 C ATOM 403 C LEU A 27 -3.848 -2.622 -5.519 1.00 0.00 C ATOM 404 O LEU A 27 -3.942 -3.829 -5.615 1.00 0.00 O ATOM 405 CB LEU A 27 -3.931 -1.296 -3.405 1.00 0.00 C ATOM 406 CG LEU A 27 -3.114 -0.773 -2.204 1.00 0.00 C ATOM 407 CD1 LEU A 27 -3.889 0.346 -1.504 1.00 0.00 C ATOM 408 CD2 LEU A 27 -2.856 -1.906 -1.196 1.00 0.00 C ATOM 0 H LEU A 27 -2.348 0.010 -4.841 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.412 -2.738 -3.913 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.460 -0.470 -3.881 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -4.687 -2.002 -3.060 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.160 -0.395 -2.572 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -3.311 0.714 -0.656 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.064 1.162 -2.206 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.845 -0.040 -1.151 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.279 -1.521 -0.355 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.808 -2.295 -0.835 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.298 -2.706 -1.683 1.00 0.00 H new ATOM 420 N MET A 28 -4.456 -1.828 -6.358 1.00 0.00 N ATOM 421 CA MET A 28 -5.280 -2.405 -7.455 1.00 0.00 C ATOM 422 C MET A 28 -4.395 -3.323 -8.295 1.00 0.00 C ATOM 423 O MET A 28 -4.802 -4.389 -8.712 1.00 0.00 O ATOM 424 CB MET A 28 -5.831 -1.277 -8.331 1.00 0.00 C ATOM 425 CG MET A 28 -6.783 -1.861 -9.378 1.00 0.00 C ATOM 426 SD MET A 28 -7.565 -0.514 -10.300 1.00 0.00 S ATOM 427 CE MET A 28 -8.182 -1.511 -11.678 1.00 0.00 C ATOM 0 H MET A 28 -4.417 -0.809 -6.331 1.00 0.00 H new ATOM 0 HA MET A 28 -6.114 -2.970 -7.039 1.00 0.00 H new ATOM 0 HB2 MET A 28 -6.355 -0.547 -7.715 1.00 0.00 H new ATOM 0 HB3 MET A 28 -5.012 -0.751 -8.822 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.236 -2.513 -10.059 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.543 -2.473 -8.893 1.00 0.00 H new ATOM 0 HE1 MET A 28 -8.709 -0.869 -12.384 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.344 -1.993 -12.182 1.00 0.00 H new ATOM 0 HE3 MET A 28 -8.865 -2.272 -11.300 1.00 0.00 H new ATOM 437 N GLU A 29 -3.176 -2.918 -8.534 1.00 0.00 N ATOM 438 CA GLU A 29 -2.249 -3.766 -9.331 1.00 0.00 C ATOM 439 C GLU A 29 -1.785 -4.946 -8.473 1.00 0.00 C ATOM 440 O GLU A 29 -1.436 -5.992 -8.982 1.00 0.00 O ATOM 441 CB GLU A 29 -1.038 -2.935 -9.763 1.00 0.00 C ATOM 442 CG GLU A 29 -0.129 -3.777 -10.663 1.00 0.00 C ATOM 443 CD GLU A 29 0.964 -2.889 -11.262 1.00 0.00 C ATOM 444 OE1 GLU A 29 0.659 -2.142 -12.177 1.00 0.00 O ATOM 445 OE2 GLU A 29 2.088 -2.971 -10.795 1.00 0.00 O ATOM 0 H GLU A 29 -2.784 -2.034 -8.210 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.762 -4.139 -10.218 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.368 -2.043 -10.296 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.486 -2.597 -8.886 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.320 -4.587 -10.088 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.714 -4.238 -11.459 1.00 0.00 H new ATOM 452 N CYS A 30 -1.780 -4.789 -7.173 1.00 0.00 N ATOM 453 CA CYS A 30 -1.337 -5.915 -6.297 1.00 0.00 C ATOM 454 C CYS A 30 -2.226 -7.135 -6.549 1.00 0.00 C ATOM 455 O CYS A 30 -1.772 -8.262 -6.523 1.00 0.00 O ATOM 456 CB CYS A 30 -1.441 -5.501 -4.827 1.00 0.00 C ATOM 457 SG CYS A 30 -0.666 -6.764 -3.789 1.00 0.00 S ATOM 0 H CYS A 30 -2.061 -3.939 -6.685 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.301 -6.164 -6.526 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.952 -4.539 -4.674 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.487 -5.376 -4.546 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.752 -6.412 -2.540 1.00 0.00 H new ATOM 463 N SER A 31 -3.492 -6.920 -6.788 1.00 0.00 N ATOM 464 CA SER A 31 -4.413 -8.058 -7.037 1.00 0.00 C ATOM 465 C SER A 31 -3.834 -8.968 -8.125 1.00 0.00 C ATOM 466 O SER A 31 -4.105 -10.152 -8.167 1.00 0.00 O ATOM 467 CB SER A 31 -5.771 -7.523 -7.490 1.00 0.00 C ATOM 468 OG SER A 31 -6.688 -8.604 -7.600 1.00 0.00 O ATOM 0 H SER A 31 -3.927 -5.998 -6.821 1.00 0.00 H new ATOM 0 HA SER A 31 -4.533 -8.631 -6.117 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.142 -6.788 -6.776 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.673 -7.015 -8.449 1.00 0.00 H new ATOM 0 HG SER A 31 -7.561 -8.265 -7.889 1.00 0.00 H new ATOM 474 N GLU A 32 -3.040 -8.423 -9.006 1.00 0.00 N ATOM 475 CA GLU A 32 -2.446 -9.255 -10.090 1.00 0.00 C ATOM 476 C GLU A 32 -1.425 -10.221 -9.493 1.00 0.00 C ATOM 477 O GLU A 32 -1.506 -11.418 -9.677 1.00 0.00 O ATOM 478 CB GLU A 32 -1.735 -8.347 -11.097 1.00 0.00 C ATOM 479 CG GLU A 32 -2.754 -7.426 -11.778 1.00 0.00 C ATOM 480 CD GLU A 32 -3.660 -8.248 -12.698 1.00 0.00 C ATOM 481 OE1 GLU A 32 -3.204 -8.621 -13.766 1.00 0.00 O ATOM 482 OE2 GLU A 32 -4.794 -8.489 -12.318 1.00 0.00 O ATOM 0 H GLU A 32 -2.777 -7.438 -9.022 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.238 -9.815 -10.587 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.975 -7.752 -10.590 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.221 -8.951 -11.845 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.353 -6.912 -11.026 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.237 -6.658 -12.353 1.00 0.00 H new ATOM 489 N ASN A 33 -0.460 -9.703 -8.785 1.00 0.00 N ATOM 490 CA ASN A 33 0.584 -10.578 -8.177 1.00 0.00 C ATOM 491 C ASN A 33 1.648 -9.682 -7.523 1.00 0.00 C ATOM 492 O ASN A 33 1.794 -8.533 -7.889 1.00 0.00 O ATOM 493 CB ASN A 33 1.234 -11.447 -9.279 1.00 0.00 C ATOM 494 CG ASN A 33 1.254 -10.677 -10.603 1.00 0.00 C ATOM 495 OD1 ASN A 33 1.342 -9.375 -10.585 1.00 0.00 O flip ATOM 496 ND2 ASN A 33 1.190 -11.267 -11.663 1.00 0.00 N flip ATOM 0 H ASN A 33 -0.348 -8.706 -8.600 1.00 0.00 H new ATOM 0 HA ASN A 33 0.139 -11.233 -7.428 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.250 -11.718 -8.990 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.678 -12.377 -9.397 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.121 -12.285 -11.677 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.205 -10.745 -12.539 1.00 0.00 H new ATOM 503 N PRO A 34 2.396 -10.192 -6.570 1.00 0.00 N ATOM 504 CA PRO A 34 3.461 -9.401 -5.886 1.00 0.00 C ATOM 505 C PRO A 34 4.373 -8.685 -6.895 1.00 0.00 C ATOM 506 O PRO A 34 5.201 -7.874 -6.531 1.00 0.00 O ATOM 507 CB PRO A 34 4.244 -10.445 -5.052 1.00 0.00 C ATOM 508 CG PRO A 34 3.749 -11.787 -5.513 1.00 0.00 C ATOM 509 CD PRO A 34 2.329 -11.561 -6.031 1.00 0.00 C ATOM 0 HA PRO A 34 3.046 -8.606 -5.266 1.00 0.00 H new ATOM 0 HB2 PRO A 34 5.318 -10.348 -5.211 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.066 -10.307 -3.985 1.00 0.00 H new ATOM 0 HG2 PRO A 34 4.390 -12.190 -6.297 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.755 -12.507 -4.694 1.00 0.00 H new ATOM 0 HD2 PRO A 34 2.058 -12.286 -6.799 1.00 0.00 H new ATOM 0 HD3 PRO A 34 1.589 -11.647 -5.235 1.00 0.00 H new ATOM 517 N MET A 35 4.223 -8.979 -8.159 1.00 0.00 N ATOM 518 CA MET A 35 5.075 -8.317 -9.184 1.00 0.00 C ATOM 519 C MET A 35 4.759 -6.824 -9.191 1.00 0.00 C ATOM 520 O MET A 35 5.422 -6.034 -9.833 1.00 0.00 O ATOM 521 CB MET A 35 4.775 -8.922 -10.562 1.00 0.00 C ATOM 522 CG MET A 35 5.779 -8.402 -11.598 1.00 0.00 C ATOM 523 SD MET A 35 5.615 -9.358 -13.129 1.00 0.00 S ATOM 524 CE MET A 35 6.781 -10.681 -12.715 1.00 0.00 C ATOM 0 H MET A 35 3.547 -9.649 -8.524 1.00 0.00 H new ATOM 0 HA MET A 35 6.129 -8.468 -8.953 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.826 -10.009 -10.509 1.00 0.00 H new ATOM 0 HB3 MET A 35 3.761 -8.665 -10.867 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.600 -7.345 -11.795 1.00 0.00 H new ATOM 0 HG3 MET A 35 6.794 -8.486 -11.211 1.00 0.00 H new ATOM 0 HE1 MET A 35 6.832 -11.392 -13.539 1.00 0.00 H new ATOM 0 HE2 MET A 35 7.769 -10.254 -12.542 1.00 0.00 H new ATOM 0 HE3 MET A 35 6.445 -11.194 -11.814 1.00 0.00 H new ATOM 534 N ASN A 36 3.745 -6.433 -8.474 1.00 0.00 N ATOM 535 CA ASN A 36 3.376 -4.994 -8.429 1.00 0.00 C ATOM 536 C ASN A 36 4.558 -4.176 -7.915 1.00 0.00 C ATOM 537 O ASN A 36 5.043 -3.278 -8.574 1.00 0.00 O ATOM 538 CB ASN A 36 2.183 -4.796 -7.483 1.00 0.00 C ATOM 539 CG ASN A 36 2.414 -5.570 -6.181 1.00 0.00 C ATOM 540 OD1 ASN A 36 3.342 -6.346 -6.074 1.00 0.00 O ATOM 541 ND2 ASN A 36 1.601 -5.387 -5.177 1.00 0.00 N ATOM 0 H ASN A 36 3.155 -7.050 -7.916 1.00 0.00 H new ATOM 0 HA ASN A 36 3.109 -4.664 -9.433 1.00 0.00 H new ATOM 0 HB2 ASN A 36 2.051 -3.736 -7.267 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.267 -5.140 -7.963 1.00 0.00 H new ATOM 0 HD21 ASN A 36 1.746 -5.895 -4.305 1.00 0.00 H new ATOM 0 HD22 ASN A 36 0.821 -4.736 -5.265 1.00 0.00 H new ATOM 548 N ILE A 37 5.008 -4.470 -6.730 1.00 0.00 N ATOM 549 CA ILE A 37 6.138 -3.703 -6.148 1.00 0.00 C ATOM 550 C ILE A 37 7.374 -3.840 -7.042 1.00 0.00 C ATOM 551 O ILE A 37 8.147 -2.914 -7.193 1.00 0.00 O ATOM 552 CB ILE A 37 6.418 -4.232 -4.725 1.00 0.00 C ATOM 553 CG1 ILE A 37 7.193 -3.176 -3.913 1.00 0.00 C ATOM 554 CG2 ILE A 37 7.229 -5.539 -4.783 1.00 0.00 C ATOM 555 CD1 ILE A 37 6.315 -1.935 -3.651 1.00 0.00 C ATOM 0 H ILE A 37 4.639 -5.213 -6.137 1.00 0.00 H new ATOM 0 HA ILE A 37 5.885 -2.645 -6.088 1.00 0.00 H new ATOM 0 HB ILE A 37 5.464 -4.433 -4.238 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.517 -3.605 -2.965 1.00 0.00 H new ATOM 0 HG13 ILE A 37 8.093 -2.883 -4.454 1.00 0.00 H new ATOM 0 HG21 ILE A 37 7.416 -5.896 -3.770 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.667 -6.292 -5.335 1.00 0.00 H new ATOM 0 HG23 ILE A 37 8.179 -5.356 -5.285 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.882 -1.203 -3.076 1.00 0.00 H new ATOM 0 HD12 ILE A 37 6.013 -1.495 -4.602 1.00 0.00 H new ATOM 0 HD13 ILE A 37 5.428 -2.229 -3.089 1.00 0.00 H new ATOM 567 N MET A 38 7.564 -4.983 -7.638 1.00 0.00 N ATOM 568 CA MET A 38 8.746 -5.171 -8.524 1.00 0.00 C ATOM 569 C MET A 38 8.731 -4.097 -9.615 1.00 0.00 C ATOM 570 O MET A 38 9.732 -3.827 -10.249 1.00 0.00 O ATOM 571 CB MET A 38 8.683 -6.561 -9.166 1.00 0.00 C ATOM 572 CG MET A 38 8.900 -7.638 -8.097 1.00 0.00 C ATOM 573 SD MET A 38 10.630 -7.621 -7.562 1.00 0.00 S ATOM 574 CE MET A 38 10.508 -8.967 -6.360 1.00 0.00 C ATOM 0 H MET A 38 6.953 -5.795 -7.550 1.00 0.00 H new ATOM 0 HA MET A 38 9.663 -5.085 -7.941 1.00 0.00 H new ATOM 0 HB2 MET A 38 7.717 -6.705 -9.649 1.00 0.00 H new ATOM 0 HB3 MET A 38 9.443 -6.648 -9.942 1.00 0.00 H new ATOM 0 HG2 MET A 38 8.244 -7.458 -7.246 1.00 0.00 H new ATOM 0 HG3 MET A 38 8.642 -8.619 -8.496 1.00 0.00 H new ATOM 0 HE1 MET A 38 11.482 -9.132 -5.898 1.00 0.00 H new ATOM 0 HE2 MET A 38 9.782 -8.704 -5.591 1.00 0.00 H new ATOM 0 HE3 MET A 38 10.187 -9.878 -6.865 1.00 0.00 H new ATOM 584 N LYS A 39 7.595 -3.479 -9.830 1.00 0.00 N ATOM 585 CA LYS A 39 7.487 -2.410 -10.873 1.00 0.00 C ATOM 586 C LYS A 39 7.576 -1.036 -10.203 1.00 0.00 C ATOM 587 O LYS A 39 8.307 -0.169 -10.639 1.00 0.00 O ATOM 588 CB LYS A 39 6.137 -2.537 -11.586 1.00 0.00 C ATOM 589 CG LYS A 39 6.071 -3.878 -12.332 1.00 0.00 C ATOM 590 CD LYS A 39 4.632 -4.158 -12.788 1.00 0.00 C ATOM 591 CE LYS A 39 4.114 -3.000 -13.655 1.00 0.00 C ATOM 592 NZ LYS A 39 5.189 -2.551 -14.585 1.00 0.00 N ATOM 0 H LYS A 39 6.731 -3.671 -9.323 1.00 0.00 H new ATOM 0 HA LYS A 39 8.297 -2.518 -11.594 1.00 0.00 H new ATOM 0 HB2 LYS A 39 5.325 -2.472 -10.862 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.006 -1.713 -12.287 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.736 -3.856 -13.195 1.00 0.00 H new ATOM 0 HG3 LYS A 39 6.418 -4.682 -11.683 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.597 -5.089 -13.354 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.987 -4.288 -11.919 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.239 -3.320 -14.222 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.798 -2.171 -13.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.762 -2.195 -15.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.741 -1.792 -14.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.815 -3.352 -14.804 1.00 0.00 H new ATOM 606 N TYR A 40 6.837 -0.830 -9.145 1.00 0.00 N ATOM 607 CA TYR A 40 6.873 0.479 -8.445 1.00 0.00 C ATOM 608 C TYR A 40 8.175 0.595 -7.658 1.00 0.00 C ATOM 609 O TYR A 40 8.384 1.534 -6.915 1.00 0.00 O ATOM 610 CB TYR A 40 5.687 0.563 -7.488 1.00 0.00 C ATOM 611 CG TYR A 40 4.407 0.363 -8.264 1.00 0.00 C ATOM 612 CD1 TYR A 40 4.005 1.336 -9.182 1.00 0.00 C ATOM 613 CD2 TYR A 40 3.629 -0.788 -8.077 1.00 0.00 C ATOM 614 CE1 TYR A 40 2.827 1.166 -9.915 1.00 0.00 C ATOM 615 CE2 TYR A 40 2.450 -0.959 -8.812 1.00 0.00 C ATOM 616 CZ TYR A 40 2.049 0.018 -9.731 1.00 0.00 C ATOM 617 OH TYR A 40 0.887 -0.152 -10.456 1.00 0.00 O ATOM 0 H TYR A 40 6.207 -1.520 -8.736 1.00 0.00 H new ATOM 0 HA TYR A 40 6.817 1.290 -9.171 1.00 0.00 H new ATOM 0 HB2 TYR A 40 5.777 -0.196 -6.711 1.00 0.00 H new ATOM 0 HB3 TYR A 40 5.676 1.532 -6.988 1.00 0.00 H new ATOM 0 HD1 TYR A 40 4.606 2.222 -9.326 1.00 0.00 H new ATOM 0 HD2 TYR A 40 3.939 -1.541 -7.367 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.518 1.921 -10.623 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.849 -1.845 -8.670 1.00 0.00 H new ATOM 0 HH TYR A 40 0.132 -0.269 -9.842 1.00 0.00 H new ATOM 627 N GLN A 41 9.057 -0.353 -7.817 1.00 0.00 N ATOM 628 CA GLN A 41 10.350 -0.302 -7.082 1.00 0.00 C ATOM 629 C GLN A 41 11.033 1.040 -7.352 1.00 0.00 C ATOM 630 O GLN A 41 11.884 1.479 -6.605 1.00 0.00 O ATOM 631 CB GLN A 41 11.247 -1.447 -7.556 1.00 0.00 C ATOM 632 CG GLN A 41 11.327 -1.442 -9.085 1.00 0.00 C ATOM 633 CD GLN A 41 12.273 -2.551 -9.549 1.00 0.00 C ATOM 634 OE1 GLN A 41 12.082 -3.706 -9.221 1.00 0.00 O ATOM 635 NE2 GLN A 41 13.293 -2.248 -10.304 1.00 0.00 N ATOM 0 H GLN A 41 8.937 -1.162 -8.426 1.00 0.00 H new ATOM 0 HA GLN A 41 10.171 -0.405 -6.012 1.00 0.00 H new ATOM 0 HB2 GLN A 41 12.245 -1.340 -7.130 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.851 -2.400 -7.206 1.00 0.00 H new ATOM 0 HG2 GLN A 41 10.336 -1.592 -9.512 1.00 0.00 H new ATOM 0 HG3 GLN A 41 11.683 -0.474 -9.438 1.00 0.00 H new ATOM 0 HE21 GLN A 41 13.454 -1.279 -10.579 1.00 0.00 H new ATOM 0 HE22 GLN A 41 13.930 -2.980 -10.619 1.00 0.00 H new ATOM 644 N ASN A 42 10.656 1.699 -8.416 1.00 0.00 N ATOM 645 CA ASN A 42 11.264 3.023 -8.745 1.00 0.00 C ATOM 646 C ASN A 42 10.411 4.128 -8.120 1.00 0.00 C ATOM 647 O ASN A 42 10.860 5.241 -7.929 1.00 0.00 O ATOM 648 CB ASN A 42 11.294 3.204 -10.265 1.00 0.00 C ATOM 649 CG ASN A 42 11.966 4.534 -10.608 1.00 0.00 C ATOM 650 OD1 ASN A 42 11.341 5.575 -10.557 1.00 0.00 O ATOM 651 ND2 ASN A 42 13.223 4.545 -10.958 1.00 0.00 N ATOM 0 H ASN A 42 9.949 1.375 -9.076 1.00 0.00 H new ATOM 0 HA ASN A 42 12.280 3.072 -8.354 1.00 0.00 H new ATOM 0 HB2 ASN A 42 11.836 2.380 -10.729 1.00 0.00 H new ATOM 0 HB3 ASN A 42 10.280 3.183 -10.664 1.00 0.00 H new ATOM 0 HD21 ASN A 42 13.680 5.427 -11.189 1.00 0.00 H new ATOM 0 HD22 ASN A 42 13.748 3.672 -11.001 1.00 0.00 H new ATOM 658 N ASP A 43 9.178 3.827 -7.801 1.00 0.00 N ATOM 659 CA ASP A 43 8.284 4.855 -7.187 1.00 0.00 C ATOM 660 C ASP A 43 8.509 4.884 -5.669 1.00 0.00 C ATOM 661 O ASP A 43 7.862 4.178 -4.922 1.00 0.00 O ATOM 662 CB ASP A 43 6.823 4.491 -7.490 1.00 0.00 C ATOM 663 CG ASP A 43 5.922 5.705 -7.243 1.00 0.00 C ATOM 664 OD1 ASP A 43 6.251 6.495 -6.374 1.00 0.00 O ATOM 665 OD2 ASP A 43 4.921 5.824 -7.929 1.00 0.00 O ATOM 0 H ASP A 43 8.751 2.911 -7.940 1.00 0.00 H new ATOM 0 HA ASP A 43 8.508 5.838 -7.600 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.728 4.161 -8.525 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.508 3.659 -6.860 1.00 0.00 H new ATOM 670 N LYS A 44 9.432 5.689 -5.212 1.00 0.00 N ATOM 671 CA LYS A 44 9.719 5.758 -3.754 1.00 0.00 C ATOM 672 C LYS A 44 8.423 5.957 -2.959 1.00 0.00 C ATOM 673 O LYS A 44 8.294 5.488 -1.845 1.00 0.00 O ATOM 674 CB LYS A 44 10.672 6.929 -3.479 1.00 0.00 C ATOM 675 CG LYS A 44 12.066 6.600 -4.030 1.00 0.00 C ATOM 676 CD LYS A 44 12.936 7.866 -4.049 1.00 0.00 C ATOM 677 CE LYS A 44 13.042 8.461 -2.636 1.00 0.00 C ATOM 678 NZ LYS A 44 11.828 9.276 -2.348 1.00 0.00 N ATOM 0 H LYS A 44 10.002 6.305 -5.792 1.00 0.00 H new ATOM 0 HA LYS A 44 10.181 4.821 -3.441 1.00 0.00 H new ATOM 0 HB2 LYS A 44 10.291 7.838 -3.945 1.00 0.00 H new ATOM 0 HB3 LYS A 44 10.729 7.120 -2.407 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.538 5.834 -3.415 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.981 6.192 -5.037 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.930 7.627 -4.426 1.00 0.00 H new ATOM 0 HD3 LYS A 44 12.506 8.601 -4.729 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.140 7.663 -1.900 1.00 0.00 H new ATOM 0 HE3 LYS A 44 13.936 9.080 -2.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 12.113 10.197 -1.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 11.291 9.422 -3.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 11.231 8.778 -1.657 1.00 0.00 H new ATOM 692 N GLU A 45 7.466 6.647 -3.514 1.00 0.00 N ATOM 693 CA GLU A 45 6.190 6.867 -2.776 1.00 0.00 C ATOM 694 C GLU A 45 5.549 5.513 -2.464 1.00 0.00 C ATOM 695 O GLU A 45 5.174 5.236 -1.345 1.00 0.00 O ATOM 696 CB GLU A 45 5.240 7.706 -3.642 1.00 0.00 C ATOM 697 CG GLU A 45 4.032 8.161 -2.810 1.00 0.00 C ATOM 698 CD GLU A 45 4.473 9.212 -1.787 1.00 0.00 C ATOM 699 OE1 GLU A 45 4.604 10.363 -2.169 1.00 0.00 O ATOM 700 OE2 GLU A 45 4.671 8.847 -0.640 1.00 0.00 O ATOM 0 H GLU A 45 7.511 7.067 -4.443 1.00 0.00 H new ATOM 0 HA GLU A 45 6.388 7.396 -1.844 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.767 8.574 -4.037 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.903 7.121 -4.498 1.00 0.00 H new ATOM 0 HG2 GLU A 45 3.264 8.576 -3.463 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.588 7.307 -2.299 1.00 0.00 H new ATOM 707 N VAL A 46 5.423 4.670 -3.448 1.00 0.00 N ATOM 708 CA VAL A 46 4.806 3.336 -3.221 1.00 0.00 C ATOM 709 C VAL A 46 5.721 2.487 -2.344 1.00 0.00 C ATOM 710 O VAL A 46 5.266 1.712 -1.545 1.00 0.00 O ATOM 711 CB VAL A 46 4.615 2.628 -4.560 1.00 0.00 C ATOM 712 CG1 VAL A 46 3.924 1.276 -4.341 1.00 0.00 C ATOM 713 CG2 VAL A 46 3.756 3.497 -5.481 1.00 0.00 C ATOM 0 H VAL A 46 5.723 4.849 -4.406 1.00 0.00 H new ATOM 0 HA VAL A 46 3.843 3.470 -2.729 1.00 0.00 H new ATOM 0 HB VAL A 46 5.590 2.463 -5.019 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.791 0.776 -5.300 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.539 0.654 -3.690 1.00 0.00 H new ATOM 0 HG13 VAL A 46 2.951 1.436 -3.877 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.620 2.991 -6.437 1.00 0.00 H new ATOM 0 HG22 VAL A 46 2.784 3.666 -5.019 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.251 4.454 -5.645 1.00 0.00 H new ATOM 723 N MET A 47 7.005 2.615 -2.495 1.00 0.00 N ATOM 724 CA MET A 47 7.931 1.792 -1.664 1.00 0.00 C ATOM 725 C MET A 47 7.733 2.149 -0.200 1.00 0.00 C ATOM 726 O MET A 47 7.596 1.294 0.643 1.00 0.00 O ATOM 727 CB MET A 47 9.382 2.074 -2.060 1.00 0.00 C ATOM 728 CG MET A 47 9.607 1.689 -3.524 1.00 0.00 C ATOM 729 SD MET A 47 11.220 2.311 -4.065 1.00 0.00 S ATOM 730 CE MET A 47 12.218 0.913 -3.493 1.00 0.00 C ATOM 0 H MET A 47 7.456 3.250 -3.154 1.00 0.00 H new ATOM 0 HA MET A 47 7.716 0.735 -1.824 1.00 0.00 H new ATOM 0 HB2 MET A 47 9.609 3.130 -1.914 1.00 0.00 H new ATOM 0 HB3 MET A 47 10.059 1.510 -1.418 1.00 0.00 H new ATOM 0 HG2 MET A 47 9.565 0.606 -3.638 1.00 0.00 H new ATOM 0 HG3 MET A 47 8.816 2.106 -4.147 1.00 0.00 H new ATOM 0 HE1 MET A 47 13.266 1.093 -3.731 1.00 0.00 H new ATOM 0 HE2 MET A 47 12.104 0.802 -2.415 1.00 0.00 H new ATOM 0 HE3 MET A 47 11.885 0.001 -3.989 1.00 0.00 H new ATOM 740 N ASP A 48 7.715 3.408 0.105 1.00 0.00 N ATOM 741 CA ASP A 48 7.523 3.830 1.516 1.00 0.00 C ATOM 742 C ASP A 48 6.158 3.339 2.017 1.00 0.00 C ATOM 743 O ASP A 48 5.986 3.009 3.176 1.00 0.00 O ATOM 744 CB ASP A 48 7.573 5.365 1.569 1.00 0.00 C ATOM 745 CG ASP A 48 9.030 5.840 1.558 1.00 0.00 C ATOM 746 OD1 ASP A 48 9.560 6.038 0.477 1.00 0.00 O ATOM 747 OD2 ASP A 48 9.590 5.998 2.631 1.00 0.00 O ATOM 0 H ASP A 48 7.825 4.170 -0.564 1.00 0.00 H new ATOM 0 HA ASP A 48 8.304 3.406 2.148 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.038 5.785 0.717 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.071 5.723 2.468 1.00 0.00 H new ATOM 752 N VAL A 49 5.188 3.302 1.151 1.00 0.00 N ATOM 753 CA VAL A 49 3.825 2.860 1.558 1.00 0.00 C ATOM 754 C VAL A 49 3.769 1.337 1.671 1.00 0.00 C ATOM 755 O VAL A 49 3.388 0.791 2.684 1.00 0.00 O ATOM 756 CB VAL A 49 2.843 3.340 0.484 1.00 0.00 C ATOM 757 CG1 VAL A 49 1.442 2.773 0.748 1.00 0.00 C ATOM 758 CG2 VAL A 49 2.800 4.878 0.494 1.00 0.00 C ATOM 0 H VAL A 49 5.280 3.561 0.169 1.00 0.00 H new ATOM 0 HA VAL A 49 3.568 3.278 2.531 1.00 0.00 H new ATOM 0 HB VAL A 49 3.176 2.988 -0.492 1.00 0.00 H new ATOM 0 HG11 VAL A 49 0.756 3.123 -0.024 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.481 1.684 0.731 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.092 3.109 1.724 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.103 5.227 -0.268 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.472 5.226 1.473 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.795 5.271 0.284 1.00 0.00 H new ATOM 768 N PHE A 50 4.133 0.655 0.632 1.00 0.00 N ATOM 769 CA PHE A 50 4.092 -0.829 0.653 1.00 0.00 C ATOM 770 C PHE A 50 5.106 -1.346 1.676 1.00 0.00 C ATOM 771 O PHE A 50 4.943 -2.407 2.248 1.00 0.00 O ATOM 772 CB PHE A 50 4.388 -1.363 -0.768 1.00 0.00 C ATOM 773 CG PHE A 50 3.102 -1.888 -1.369 1.00 0.00 C ATOM 774 CD1 PHE A 50 2.138 -0.983 -1.821 1.00 0.00 C ATOM 775 CD2 PHE A 50 2.863 -3.266 -1.448 1.00 0.00 C ATOM 776 CE1 PHE A 50 0.935 -1.449 -2.355 1.00 0.00 C ATOM 777 CE2 PHE A 50 1.659 -3.733 -1.985 1.00 0.00 C ATOM 778 CZ PHE A 50 0.694 -2.825 -2.439 1.00 0.00 C ATOM 0 H PHE A 50 4.462 1.064 -0.243 1.00 0.00 H new ATOM 0 HA PHE A 50 3.105 -1.183 0.949 1.00 0.00 H new ATOM 0 HB2 PHE A 50 4.800 -0.569 -1.391 1.00 0.00 H new ATOM 0 HB3 PHE A 50 5.136 -2.155 -0.725 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.324 0.079 -1.757 1.00 0.00 H new ATOM 0 HD2 PHE A 50 3.606 -3.966 -1.095 1.00 0.00 H new ATOM 0 HE1 PHE A 50 0.191 -0.748 -2.703 1.00 0.00 H new ATOM 0 HE2 PHE A 50 1.473 -4.795 -2.050 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.235 -3.187 -2.854 1.00 0.00 H new ATOM 788 N ASN A 51 6.135 -0.591 1.931 1.00 0.00 N ATOM 789 CA ASN A 51 7.145 -1.021 2.937 1.00 0.00 C ATOM 790 C ASN A 51 6.585 -0.728 4.323 1.00 0.00 C ATOM 791 O ASN A 51 6.925 -1.371 5.294 1.00 0.00 O ATOM 792 CB ASN A 51 8.450 -0.246 2.740 1.00 0.00 C ATOM 793 CG ASN A 51 9.482 -0.717 3.766 1.00 0.00 C ATOM 794 OD1 ASN A 51 10.120 0.087 4.417 1.00 0.00 O ATOM 795 ND2 ASN A 51 9.675 -1.996 3.939 1.00 0.00 N ATOM 0 H ASN A 51 6.322 0.308 1.486 1.00 0.00 H new ATOM 0 HA ASN A 51 7.353 -2.085 2.823 1.00 0.00 H new ATOM 0 HB2 ASN A 51 8.829 -0.401 1.730 1.00 0.00 H new ATOM 0 HB3 ASN A 51 8.271 0.823 2.853 1.00 0.00 H new ATOM 0 HD21 ASN A 51 10.361 -2.321 4.620 1.00 0.00 H new ATOM 0 HD22 ASN A 51 9.140 -2.671 3.393 1.00 0.00 H new ATOM 802 N LYS A 52 5.706 0.234 4.416 1.00 0.00 N ATOM 803 CA LYS A 52 5.099 0.563 5.735 1.00 0.00 C ATOM 804 C LYS A 52 4.007 -0.464 6.005 1.00 0.00 C ATOM 805 O LYS A 52 3.919 -1.056 7.059 1.00 0.00 O ATOM 806 CB LYS A 52 4.492 1.971 5.684 1.00 0.00 C ATOM 807 CG LYS A 52 3.717 2.254 6.984 1.00 0.00 C ATOM 808 CD LYS A 52 3.381 3.758 7.098 1.00 0.00 C ATOM 809 CE LYS A 52 4.545 4.522 7.748 1.00 0.00 C ATOM 810 NZ LYS A 52 4.786 3.988 9.118 1.00 0.00 N ATOM 0 H LYS A 52 5.383 0.805 3.635 1.00 0.00 H new ATOM 0 HA LYS A 52 5.850 0.539 6.525 1.00 0.00 H new ATOM 0 HB2 LYS A 52 5.280 2.712 5.552 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.825 2.058 4.826 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.798 1.668 7.001 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.310 1.942 7.843 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.177 4.167 6.108 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.476 3.890 7.690 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.445 4.419 7.142 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.314 5.586 7.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.878 4.779 9.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.987 3.386 9.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 5.661 3.427 9.123 1.00 0.00 H new ATOM 824 N ILE A 53 3.187 -0.681 5.029 1.00 0.00 N ATOM 825 CA ILE A 53 2.085 -1.668 5.150 1.00 0.00 C ATOM 826 C ILE A 53 2.660 -2.993 5.661 1.00 0.00 C ATOM 827 O ILE A 53 2.085 -3.652 6.504 1.00 0.00 O ATOM 828 CB ILE A 53 1.468 -1.839 3.732 1.00 0.00 C ATOM 829 CG1 ILE A 53 0.194 -0.981 3.570 1.00 0.00 C ATOM 830 CG2 ILE A 53 1.122 -3.305 3.434 1.00 0.00 C ATOM 831 CD1 ILE A 53 0.416 0.445 4.091 1.00 0.00 C ATOM 0 H ILE A 53 3.232 -0.205 4.128 1.00 0.00 H new ATOM 0 HA ILE A 53 1.318 -1.339 5.851 1.00 0.00 H new ATOM 0 HB ILE A 53 2.225 -1.504 3.023 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -0.093 -0.947 2.519 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -0.631 -1.444 4.111 1.00 0.00 H new ATOM 0 HG21 ILE A 53 0.694 -3.382 2.435 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.027 -3.911 3.489 1.00 0.00 H new ATOM 0 HG23 ILE A 53 0.400 -3.665 4.167 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.498 1.025 3.964 1.00 0.00 H new ATOM 0 HD12 ILE A 53 0.679 0.409 5.148 1.00 0.00 H new ATOM 0 HD13 ILE A 53 1.225 0.915 3.532 1.00 0.00 H new ATOM 843 N SER A 54 3.776 -3.397 5.126 1.00 0.00 N ATOM 844 CA SER A 54 4.380 -4.694 5.541 1.00 0.00 C ATOM 845 C SER A 54 5.163 -4.558 6.854 1.00 0.00 C ATOM 846 O SER A 54 5.322 -5.518 7.582 1.00 0.00 O ATOM 847 CB SER A 54 5.320 -5.177 4.438 1.00 0.00 C ATOM 848 OG SER A 54 6.036 -6.317 4.896 1.00 0.00 O ATOM 0 H SER A 54 4.299 -2.884 4.416 1.00 0.00 H new ATOM 0 HA SER A 54 3.576 -5.412 5.703 1.00 0.00 H new ATOM 0 HB2 SER A 54 4.751 -5.427 3.543 1.00 0.00 H new ATOM 0 HB3 SER A 54 6.015 -4.383 4.163 1.00 0.00 H new ATOM 0 HG SER A 54 6.639 -6.630 4.190 1.00 0.00 H new ATOM 854 N GLN A 55 5.668 -3.392 7.166 1.00 0.00 N ATOM 855 CA GLN A 55 6.448 -3.239 8.432 1.00 0.00 C ATOM 856 C GLN A 55 5.480 -3.102 9.606 1.00 0.00 C ATOM 857 O GLN A 55 5.753 -3.550 10.702 1.00 0.00 O ATOM 858 CB GLN A 55 7.338 -1.987 8.339 1.00 0.00 C ATOM 859 CG GLN A 55 8.592 -2.294 7.504 1.00 0.00 C ATOM 860 CD GLN A 55 9.551 -3.174 8.311 1.00 0.00 C ATOM 861 OE1 GLN A 55 9.638 -3.050 9.517 1.00 0.00 O ATOM 862 NE2 GLN A 55 10.278 -4.064 7.693 1.00 0.00 N ATOM 0 H GLN A 55 5.576 -2.545 6.605 1.00 0.00 H new ATOM 0 HA GLN A 55 7.079 -4.115 8.584 1.00 0.00 H new ATOM 0 HB2 GLN A 55 6.781 -1.167 7.885 1.00 0.00 H new ATOM 0 HB3 GLN A 55 7.627 -1.661 9.338 1.00 0.00 H new ATOM 0 HG2 GLN A 55 8.310 -2.800 6.580 1.00 0.00 H new ATOM 0 HG3 GLN A 55 9.088 -1.365 7.221 1.00 0.00 H new ATOM 0 HE21 GLN A 55 10.205 -4.168 6.681 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.919 -4.655 8.222 1.00 0.00 H new ATOM 871 N LEU A 56 4.349 -2.486 9.387 1.00 0.00 N ATOM 872 CA LEU A 56 3.359 -2.318 10.492 1.00 0.00 C ATOM 873 C LEU A 56 2.431 -3.542 10.519 1.00 0.00 C ATOM 874 O LEU A 56 1.871 -3.880 11.543 1.00 0.00 O ATOM 875 CB LEU A 56 2.555 -1.026 10.263 1.00 0.00 C ATOM 876 CG LEU A 56 3.386 0.226 10.644 1.00 0.00 C ATOM 877 CD1 LEU A 56 3.500 0.365 12.174 1.00 0.00 C ATOM 878 CD2 LEU A 56 4.797 0.148 10.035 1.00 0.00 C ATOM 0 H LEU A 56 4.067 -2.091 8.490 1.00 0.00 H new ATOM 0 HA LEU A 56 3.870 -2.241 11.452 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.255 -0.962 9.217 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.641 -1.053 10.856 1.00 0.00 H new ATOM 0 HG LEU A 56 2.869 1.099 10.245 1.00 0.00 H new ATOM 0 HD11 LEU A 56 4.087 1.251 12.416 1.00 0.00 H new ATOM 0 HD12 LEU A 56 2.504 0.461 12.606 1.00 0.00 H new ATOM 0 HD13 LEU A 56 3.990 -0.518 12.584 1.00 0.00 H new ATOM 0 HD21 LEU A 56 5.364 1.036 10.314 1.00 0.00 H new ATOM 0 HD22 LEU A 56 5.306 -0.740 10.409 1.00 0.00 H new ATOM 0 HD23 LEU A 56 4.722 0.092 8.949 1.00 0.00 H new ATOM 890 N PHE A 57 2.291 -4.232 9.412 1.00 0.00 N ATOM 891 CA PHE A 57 1.432 -5.456 9.396 1.00 0.00 C ATOM 892 C PHE A 57 1.774 -6.321 8.167 1.00 0.00 C ATOM 893 O PHE A 57 1.182 -6.170 7.118 1.00 0.00 O ATOM 894 CB PHE A 57 -0.068 -5.092 9.383 1.00 0.00 C ATOM 895 CG PHE A 57 -0.380 -3.919 8.466 1.00 0.00 C ATOM 896 CD1 PHE A 57 -0.280 -2.610 8.955 1.00 0.00 C ATOM 897 CD2 PHE A 57 -0.836 -4.136 7.154 1.00 0.00 C ATOM 898 CE1 PHE A 57 -0.621 -1.527 8.142 1.00 0.00 C ATOM 899 CE2 PHE A 57 -1.190 -3.050 6.349 1.00 0.00 C ATOM 900 CZ PHE A 57 -1.081 -1.746 6.843 1.00 0.00 C ATOM 0 H PHE A 57 2.733 -4.001 8.522 1.00 0.00 H new ATOM 0 HA PHE A 57 1.633 -6.021 10.306 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.645 -5.960 9.065 1.00 0.00 H new ATOM 0 HB3 PHE A 57 -0.388 -4.850 10.397 1.00 0.00 H new ATOM 0 HD1 PHE A 57 0.062 -2.438 9.965 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -0.913 -5.142 6.768 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -0.529 -0.519 8.519 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -1.548 -3.218 5.344 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.353 -0.908 6.218 1.00 0.00 H new ATOM 910 N PRO A 58 2.720 -7.233 8.293 1.00 0.00 N ATOM 911 CA PRO A 58 3.123 -8.134 7.168 1.00 0.00 C ATOM 912 C PRO A 58 1.914 -8.789 6.484 1.00 0.00 C ATOM 913 O PRO A 58 1.427 -9.818 6.909 1.00 0.00 O ATOM 914 CB PRO A 58 4.012 -9.183 7.855 1.00 0.00 C ATOM 915 CG PRO A 58 4.613 -8.453 9.011 1.00 0.00 C ATOM 916 CD PRO A 58 3.515 -7.509 9.510 1.00 0.00 C ATOM 0 HA PRO A 58 3.631 -7.596 6.368 1.00 0.00 H new ATOM 0 HB2 PRO A 58 3.430 -10.043 8.186 1.00 0.00 H new ATOM 0 HB3 PRO A 58 4.780 -9.559 7.179 1.00 0.00 H new ATOM 0 HG2 PRO A 58 4.923 -9.145 9.794 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.500 -7.898 8.707 1.00 0.00 H new ATOM 0 HD2 PRO A 58 2.910 -7.973 10.289 1.00 0.00 H new ATOM 0 HD3 PRO A 58 3.932 -6.595 9.933 1.00 0.00 H new ATOM 924 N GLY A 59 1.425 -8.194 5.429 1.00 0.00 N ATOM 925 CA GLY A 59 0.250 -8.776 4.719 1.00 0.00 C ATOM 926 C GLY A 59 -1.012 -8.533 5.546 1.00 0.00 C ATOM 927 O GLY A 59 -1.958 -7.922 5.088 1.00 0.00 O ATOM 0 H GLY A 59 1.789 -7.330 5.028 1.00 0.00 H new ATOM 0 HA2 GLY A 59 0.145 -8.323 3.733 1.00 0.00 H new ATOM 0 HA3 GLY A 59 0.397 -9.845 4.564 1.00 0.00 H new ATOM 931 N MET A 60 -1.033 -9.002 6.764 1.00 0.00 N ATOM 932 CA MET A 60 -2.232 -8.796 7.623 1.00 0.00 C ATOM 933 C MET A 60 -1.901 -9.198 9.062 1.00 0.00 C ATOM 934 O MET A 60 -1.244 -10.190 9.304 1.00 0.00 O ATOM 935 CB MET A 60 -3.388 -9.656 7.105 1.00 0.00 C ATOM 936 CG MET A 60 -4.659 -9.340 7.896 1.00 0.00 C ATOM 937 SD MET A 60 -6.060 -10.222 7.165 1.00 0.00 S ATOM 938 CE MET A 60 -7.307 -9.708 8.371 1.00 0.00 C ATOM 0 H MET A 60 -0.270 -9.519 7.201 1.00 0.00 H new ATOM 0 HA MET A 60 -2.523 -7.746 7.595 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.551 -9.464 6.045 1.00 0.00 H new ATOM 0 HB3 MET A 60 -3.140 -10.713 7.203 1.00 0.00 H new ATOM 0 HG2 MET A 60 -4.534 -9.634 8.938 1.00 0.00 H new ATOM 0 HG3 MET A 60 -4.847 -8.266 7.888 1.00 0.00 H new ATOM 0 HE1 MET A 60 -8.270 -10.146 8.108 1.00 0.00 H new ATOM 0 HE2 MET A 60 -7.013 -10.046 9.365 1.00 0.00 H new ATOM 0 HE3 MET A 60 -7.390 -8.621 8.368 1.00 0.00 H new ATOM 948 N THR A 61 -2.351 -8.434 10.020 1.00 0.00 N ATOM 949 CA THR A 61 -2.062 -8.774 11.442 1.00 0.00 C ATOM 950 C THR A 61 -2.623 -10.161 11.759 1.00 0.00 C ATOM 951 O THR A 61 -1.923 -11.152 11.702 1.00 0.00 O ATOM 952 CB THR A 61 -2.717 -7.737 12.358 1.00 0.00 C ATOM 953 OG1 THR A 61 -4.113 -7.693 12.097 1.00 0.00 O ATOM 954 CG2 THR A 61 -2.103 -6.361 12.095 1.00 0.00 C ATOM 0 H THR A 61 -2.906 -7.590 9.879 1.00 0.00 H new ATOM 0 HA THR A 61 -0.984 -8.773 11.604 1.00 0.00 H new ATOM 0 HB THR A 61 -2.550 -8.013 13.399 1.00 0.00 H new ATOM 0 HG1 THR A 61 -4.535 -7.031 12.684 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.570 -5.623 12.748 1.00 0.00 H new ATOM 0 HG22 THR A 61 -1.032 -6.396 12.295 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.269 -6.081 11.055 1.00 0.00 H new ATOM 962 N GLY A 62 -3.882 -10.240 12.093 1.00 0.00 N ATOM 963 CA GLY A 62 -4.486 -11.564 12.414 1.00 0.00 C ATOM 964 C GLY A 62 -4.522 -12.429 11.152 1.00 0.00 C ATOM 965 O GLY A 62 -5.088 -13.508 11.213 1.00 0.00 O ATOM 966 OXT GLY A 62 -3.984 -11.996 10.146 1.00 0.00 O ATOM 0 H GLY A 62 -4.518 -9.445 12.157 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.906 -12.061 13.192 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -5.495 -11.430 12.805 1.00 0.00 H new TER 970 GLY A 62