USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 331 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 NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 39 HIS HD1 : A 39 HIS ND1 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 22 LYS NZ :NH3+ -176:sc= -0.0103 (180deg=-0.948) USER MOD Set 1.2: A 44 SER OG : rot 180:sc= 0.835 USER MOD Single : A 1 ASN : amide:sc= 0.427 K(o=0.43,f=-5.3!) USER MOD Single : A 1 ASN N :NH3+ 166:sc= 0.756 (180deg=0.558) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 13 LYS NZ :NH3+ 144:sc= 1.24 (180deg=1.01) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.158 F(o=-0.75,f=-0.16) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 140:sc= -0.307 USER MOD Single : A 38 ASN : amide:sc= -0.0801 X(o=-0.08,f=0.36) USER MOD Single : A 40 CYS SG : rot 76:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 28.255 -9.972 18.164 1.00 0.00 N ATOM 2 CA ASN A 1 27.231 -10.351 19.120 1.00 0.00 C ATOM 3 C ASN A 1 26.130 -11.037 18.356 1.00 0.00 C ATOM 4 O ASN A 1 25.863 -10.650 17.231 1.00 0.00 O ATOM 5 CB ASN A 1 26.682 -9.113 19.857 1.00 0.00 C ATOM 6 CG ASN A 1 27.753 -8.360 20.640 1.00 0.00 C ATOM 7 OD1 ASN A 1 28.936 -8.386 20.294 1.00 0.00 O ATOM 8 ND2 ASN A 1 27.358 -7.678 21.675 1.00 0.00 N ATOM 0 H1 ASN A 1 28.910 -9.296 18.607 1.00 0.00 H new ATOM 0 H2 ASN A 1 28.780 -10.818 17.864 1.00 0.00 H new ATOM 0 H3 ASN A 1 27.809 -9.530 17.335 1.00 0.00 H new ATOM 0 HA ASN A 1 27.649 -11.018 19.874 1.00 0.00 H new ATOM 0 HB2 ASN A 1 26.228 -8.438 19.132 1.00 0.00 H new ATOM 0 HB3 ASN A 1 25.892 -9.425 20.540 1.00 0.00 H new ATOM 0 HD21 ASN A 1 28.034 -7.146 22.224 1.00 0.00 H new ATOM 0 HD22 ASN A 1 26.372 -7.675 21.938 1.00 0.00 H new ATOM 17 N PRO A 2 25.469 -12.062 18.950 1.00 0.00 N ATOM 18 CA PRO A 2 24.396 -12.857 18.291 1.00 0.00 C ATOM 19 C PRO A 2 23.311 -12.025 17.573 1.00 0.00 C ATOM 20 O PRO A 2 22.768 -12.458 16.555 1.00 0.00 O ATOM 21 CB PRO A 2 23.779 -13.631 19.451 1.00 0.00 C ATOM 22 CG PRO A 2 24.903 -13.825 20.401 1.00 0.00 C ATOM 23 CD PRO A 2 25.745 -12.580 20.314 1.00 0.00 C ATOM 0 HA PRO A 2 24.815 -13.469 17.492 1.00 0.00 H new ATOM 0 HB2 PRO A 2 22.961 -13.075 19.910 1.00 0.00 H new ATOM 0 HB3 PRO A 2 23.369 -14.585 19.119 1.00 0.00 H new ATOM 0 HG2 PRO A 2 24.534 -13.975 21.416 1.00 0.00 H new ATOM 0 HG3 PRO A 2 25.486 -14.708 20.140 1.00 0.00 H new ATOM 0 HD2 PRO A 2 25.469 -11.856 21.081 1.00 0.00 H new ATOM 0 HD3 PRO A 2 26.803 -12.802 20.451 1.00 0.00 H new ATOM 31 N ASN A 3 23.005 -10.836 18.097 1.00 0.00 N ATOM 32 CA ASN A 3 21.987 -9.960 17.484 1.00 0.00 C ATOM 33 C ASN A 3 22.425 -9.482 16.113 1.00 0.00 C ATOM 34 O ASN A 3 21.582 -9.273 15.229 1.00 0.00 O ATOM 35 CB ASN A 3 21.672 -8.731 18.356 1.00 0.00 C ATOM 36 CG ASN A 3 21.083 -9.080 19.704 1.00 0.00 C ATOM 37 OD1 ASN A 3 21.814 -9.244 20.683 1.00 0.00 O ATOM 38 ND2 ASN A 3 19.783 -9.199 19.770 1.00 0.00 N ATOM 0 H ASN A 3 23.440 -10.454 18.937 1.00 0.00 H new ATOM 0 HA ASN A 3 21.086 -10.566 17.394 1.00 0.00 H new ATOM 0 HB2 ASN A 3 22.587 -8.158 18.506 1.00 0.00 H new ATOM 0 HB3 ASN A 3 20.976 -8.085 17.821 1.00 0.00 H new ATOM 0 HD21 ASN A 3 19.337 -9.436 20.656 1.00 0.00 H new ATOM 0 HD22 ASN A 3 19.215 -9.055 18.935 1.00 0.00 H new ATOM 45 N ALA A 4 23.752 -9.347 15.946 1.00 0.00 N ATOM 46 CA ALA A 4 24.403 -8.849 14.731 1.00 0.00 C ATOM 47 C ALA A 4 24.157 -7.357 14.508 1.00 0.00 C ATOM 48 O ALA A 4 23.101 -6.808 14.876 1.00 0.00 O ATOM 49 CB ALA A 4 24.019 -9.668 13.493 1.00 0.00 C ATOM 0 H ALA A 4 24.418 -9.590 16.679 1.00 0.00 H new ATOM 0 HA ALA A 4 25.474 -8.977 14.887 1.00 0.00 H new ATOM 0 HB1 ALA A 4 24.525 -9.262 12.617 1.00 0.00 H new ATOM 0 HB2 ALA A 4 24.318 -10.706 13.637 1.00 0.00 H new ATOM 0 HB3 ALA A 4 22.940 -9.618 13.344 1.00 0.00 H new ATOM 55 N GLN A 5 25.141 -6.692 13.959 1.00 0.00 N ATOM 56 CA GLN A 5 25.017 -5.300 13.594 1.00 0.00 C ATOM 57 C GLN A 5 24.257 -5.262 12.293 1.00 0.00 C ATOM 58 O GLN A 5 24.772 -5.708 11.264 1.00 0.00 O ATOM 59 CB GLN A 5 26.400 -4.658 13.402 1.00 0.00 C ATOM 60 CG GLN A 5 27.292 -4.690 14.632 1.00 0.00 C ATOM 61 CD GLN A 5 28.693 -4.169 14.360 1.00 0.00 C ATOM 62 OE1 GLN A 5 29.220 -4.289 13.247 1.00 0.00 O ATOM 63 NE2 GLN A 5 29.307 -3.585 15.362 1.00 0.00 N ATOM 0 H GLN A 5 26.053 -7.099 13.751 1.00 0.00 H new ATOM 0 HA GLN A 5 24.503 -4.744 14.379 1.00 0.00 H new ATOM 0 HB2 GLN A 5 26.912 -5.168 12.586 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.265 -3.621 13.095 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.835 -4.094 15.422 1.00 0.00 H new ATOM 0 HG3 GLN A 5 27.356 -5.713 15.002 1.00 0.00 H new ATOM 0 HE21 GLN A 5 28.843 -3.503 16.267 1.00 0.00 H new ATOM 0 HE22 GLN A 5 30.248 -3.213 15.236 1.00 0.00 H new ATOM 72 N LEU A 6 23.049 -4.790 12.321 1.00 0.00 N ATOM 73 CA LEU A 6 22.237 -4.794 11.136 1.00 0.00 C ATOM 74 C LEU A 6 21.656 -3.435 10.856 1.00 0.00 C ATOM 75 O LEU A 6 21.137 -2.757 11.752 1.00 0.00 O ATOM 76 CB LEU A 6 21.102 -5.831 11.243 1.00 0.00 C ATOM 77 CG LEU A 6 20.157 -5.938 10.029 1.00 0.00 C ATOM 78 CD1 LEU A 6 20.888 -6.443 8.794 1.00 0.00 C ATOM 79 CD2 LEU A 6 18.965 -6.817 10.348 1.00 0.00 C ATOM 0 H LEU A 6 22.601 -4.397 13.149 1.00 0.00 H new ATOM 0 HA LEU A 6 22.890 -5.067 10.307 1.00 0.00 H new ATOM 0 HB2 LEU A 6 21.549 -6.810 11.416 1.00 0.00 H new ATOM 0 HB3 LEU A 6 20.503 -5.594 12.122 1.00 0.00 H new ATOM 0 HG LEU A 6 19.792 -4.935 9.808 1.00 0.00 H new ATOM 0 HD11 LEU A 6 20.191 -6.506 7.959 1.00 0.00 H new ATOM 0 HD12 LEU A 6 21.695 -5.755 8.542 1.00 0.00 H new ATOM 0 HD13 LEU A 6 21.303 -7.431 8.995 1.00 0.00 H new ATOM 0 HD21 LEU A 6 18.313 -6.877 9.476 1.00 0.00 H new ATOM 0 HD22 LEU A 6 19.310 -7.817 10.612 1.00 0.00 H new ATOM 0 HD23 LEU A 6 18.412 -6.391 11.185 1.00 0.00 H new ATOM 91 N ILE A 7 21.775 -3.035 9.637 1.00 0.00 N ATOM 92 CA ILE A 7 21.141 -1.868 9.143 1.00 0.00 C ATOM 93 C ILE A 7 20.300 -2.319 7.972 1.00 0.00 C ATOM 94 O ILE A 7 20.780 -3.083 7.122 1.00 0.00 O ATOM 95 CB ILE A 7 22.162 -0.741 8.740 1.00 0.00 C ATOM 96 CG1 ILE A 7 21.421 0.503 8.209 1.00 0.00 C ATOM 97 CG2 ILE A 7 23.204 -1.242 7.736 1.00 0.00 C ATOM 98 CD1 ILE A 7 22.327 1.674 7.869 1.00 0.00 C ATOM 0 H ILE A 7 22.333 -3.527 8.939 1.00 0.00 H new ATOM 0 HA ILE A 7 20.528 -1.407 9.918 1.00 0.00 H new ATOM 0 HB ILE A 7 22.705 -0.454 9.640 1.00 0.00 H new ATOM 0 HG12 ILE A 7 20.859 0.223 7.318 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.695 0.825 8.956 1.00 0.00 H new ATOM 0 HG21 ILE A 7 23.888 -0.431 7.486 1.00 0.00 H new ATOM 0 HG22 ILE A 7 23.765 -2.067 8.175 1.00 0.00 H new ATOM 0 HG23 ILE A 7 22.702 -1.585 6.831 1.00 0.00 H new ATOM 0 HD11 ILE A 7 21.725 2.506 7.503 1.00 0.00 H new ATOM 0 HD12 ILE A 7 22.871 1.984 8.761 1.00 0.00 H new ATOM 0 HD13 ILE A 7 23.036 1.373 7.098 1.00 0.00 H new ATOM 110 N GLU A 8 19.052 -1.958 7.980 1.00 0.00 N ATOM 111 CA GLU A 8 18.131 -2.357 6.940 1.00 0.00 C ATOM 112 C GLU A 8 18.605 -1.836 5.605 1.00 0.00 C ATOM 113 O GLU A 8 19.095 -0.696 5.503 1.00 0.00 O ATOM 114 CB GLU A 8 16.699 -1.857 7.208 1.00 0.00 C ATOM 115 CG GLU A 8 16.142 -2.173 8.593 1.00 0.00 C ATOM 116 CD GLU A 8 16.606 -1.192 9.649 1.00 0.00 C ATOM 117 OE1 GLU A 8 17.714 -1.337 10.194 1.00 0.00 O ATOM 118 OE2 GLU A 8 15.861 -0.253 9.958 1.00 0.00 O ATOM 0 H GLU A 8 18.635 -1.377 8.707 1.00 0.00 H new ATOM 0 HA GLU A 8 18.106 -3.447 6.930 1.00 0.00 H new ATOM 0 HB2 GLU A 8 16.677 -0.777 7.064 1.00 0.00 H new ATOM 0 HB3 GLU A 8 16.035 -2.291 6.461 1.00 0.00 H new ATOM 0 HG2 GLU A 8 15.053 -2.167 8.552 1.00 0.00 H new ATOM 0 HG3 GLU A 8 16.445 -3.180 8.881 1.00 0.00 H new ATOM 125 N ASP A 9 18.502 -2.657 4.611 1.00 0.00 N ATOM 126 CA ASP A 9 18.912 -2.297 3.283 1.00 0.00 C ATOM 127 C ASP A 9 17.842 -1.428 2.646 1.00 0.00 C ATOM 128 O ASP A 9 16.633 -1.660 2.858 1.00 0.00 O ATOM 129 CB ASP A 9 19.255 -3.549 2.428 1.00 0.00 C ATOM 130 CG ASP A 9 18.106 -4.523 2.217 1.00 0.00 C ATOM 131 OD1 ASP A 9 17.383 -4.852 3.195 1.00 0.00 O ATOM 132 OD2 ASP A 9 17.946 -5.037 1.090 1.00 0.00 O ATOM 0 H ASP A 9 18.129 -3.603 4.693 1.00 0.00 H new ATOM 0 HA ASP A 9 19.834 -1.717 3.336 1.00 0.00 H new ATOM 0 HB2 ASP A 9 19.612 -3.217 1.453 1.00 0.00 H new ATOM 0 HB3 ASP A 9 20.078 -4.081 2.905 1.00 0.00 H new ATOM 137 N PRO A 10 18.258 -0.368 1.926 1.00 0.00 N ATOM 138 CA PRO A 10 17.337 0.594 1.316 1.00 0.00 C ATOM 139 C PRO A 10 16.431 -0.058 0.287 1.00 0.00 C ATOM 140 O PRO A 10 16.768 -1.104 -0.300 1.00 0.00 O ATOM 141 CB PRO A 10 18.264 1.620 0.646 1.00 0.00 C ATOM 142 CG PRO A 10 19.554 0.906 0.472 1.00 0.00 C ATOM 143 CD PRO A 10 19.662 -0.029 1.637 1.00 0.00 C ATOM 0 HA PRO A 10 16.666 1.036 2.053 1.00 0.00 H new ATOM 0 HB2 PRO A 10 17.862 1.951 -0.312 1.00 0.00 H new ATOM 0 HB3 PRO A 10 18.384 2.509 1.265 1.00 0.00 H new ATOM 0 HG2 PRO A 10 19.575 0.360 -0.471 1.00 0.00 H new ATOM 0 HG3 PRO A 10 20.389 1.606 0.453 1.00 0.00 H new ATOM 0 HD2 PRO A 10 20.248 -0.914 1.390 1.00 0.00 H new ATOM 0 HD3 PRO A 10 20.146 0.445 2.491 1.00 0.00 H new ATOM 151 N LEU A 11 15.292 0.526 0.063 1.00 0.00 N ATOM 152 CA LEU A 11 14.384 -0.050 -0.857 1.00 0.00 C ATOM 153 C LEU A 11 14.617 0.459 -2.254 1.00 0.00 C ATOM 154 O LEU A 11 14.081 1.481 -2.679 1.00 0.00 O ATOM 155 CB LEU A 11 12.908 0.110 -0.439 1.00 0.00 C ATOM 156 CG LEU A 11 12.431 -0.648 0.830 1.00 0.00 C ATOM 157 CD1 LEU A 11 12.785 -2.125 0.764 1.00 0.00 C ATOM 158 CD2 LEU A 11 12.947 -0.010 2.115 1.00 0.00 C ATOM 0 H LEU A 11 14.980 1.391 0.504 1.00 0.00 H new ATOM 0 HA LEU A 11 14.586 -1.121 -0.848 1.00 0.00 H new ATOM 0 HB2 LEU A 11 12.716 1.172 -0.287 1.00 0.00 H new ATOM 0 HB3 LEU A 11 12.286 -0.211 -1.275 1.00 0.00 H new ATOM 0 HG LEU A 11 11.344 -0.568 0.852 1.00 0.00 H new ATOM 0 HD11 LEU A 11 12.436 -2.624 1.668 1.00 0.00 H new ATOM 0 HD12 LEU A 11 12.307 -2.575 -0.106 1.00 0.00 H new ATOM 0 HD13 LEU A 11 13.866 -2.237 0.682 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.586 -0.577 2.973 1.00 0.00 H new ATOM 0 HD22 LEU A 11 14.037 -0.013 2.111 1.00 0.00 H new ATOM 0 HD23 LEU A 11 12.588 1.017 2.181 1.00 0.00 H new ATOM 170 N ASP A 12 15.486 -0.237 -2.919 1.00 0.00 N ATOM 171 CA ASP A 12 15.745 -0.090 -4.348 1.00 0.00 C ATOM 172 C ASP A 12 15.527 -1.465 -4.939 1.00 0.00 C ATOM 173 O ASP A 12 15.740 -1.731 -6.126 1.00 0.00 O ATOM 174 CB ASP A 12 17.195 0.386 -4.614 1.00 0.00 C ATOM 175 CG ASP A 12 18.272 -0.623 -4.224 1.00 0.00 C ATOM 176 OD1 ASP A 12 18.591 -0.743 -3.030 1.00 0.00 O ATOM 177 OD2 ASP A 12 18.844 -1.304 -5.126 1.00 0.00 O ATOM 0 H ASP A 12 16.064 -0.954 -2.480 1.00 0.00 H new ATOM 0 HA ASP A 12 15.090 0.659 -4.792 1.00 0.00 H new ATOM 0 HB2 ASP A 12 17.299 0.619 -5.674 1.00 0.00 H new ATOM 0 HB3 ASP A 12 17.367 1.312 -4.066 1.00 0.00 H new ATOM 182 N LYS A 13 15.029 -2.304 -4.066 1.00 0.00 N ATOM 183 CA LYS A 13 14.774 -3.702 -4.282 1.00 0.00 C ATOM 184 C LYS A 13 13.509 -3.865 -5.000 1.00 0.00 C ATOM 185 O LYS A 13 12.610 -3.025 -4.893 1.00 0.00 O ATOM 186 CB LYS A 13 14.577 -4.372 -2.929 1.00 0.00 C ATOM 187 CG LYS A 13 15.693 -4.160 -1.927 1.00 0.00 C ATOM 188 CD LYS A 13 15.301 -4.684 -0.548 1.00 0.00 C ATOM 189 CE LYS A 13 15.312 -6.199 -0.471 1.00 0.00 C ATOM 190 NZ LYS A 13 16.687 -6.731 -0.555 1.00 0.00 N ATOM 0 H LYS A 13 14.775 -2.007 -3.124 1.00 0.00 H new ATOM 0 HA LYS A 13 15.606 -4.131 -4.841 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.647 -4.006 -2.494 1.00 0.00 H new ATOM 0 HB3 LYS A 13 14.454 -5.443 -3.088 1.00 0.00 H new ATOM 0 HG2 LYS A 13 16.595 -4.668 -2.269 1.00 0.00 H new ATOM 0 HG3 LYS A 13 15.930 -3.098 -1.862 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.987 -4.282 0.197 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.306 -4.319 -0.295 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.852 -6.521 0.463 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.710 -6.611 -1.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 16.775 -7.565 0.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.895 -7.001 -1.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 17.361 -6.001 -0.246 1.00 0.00 H new ATOM 204 N PRO A 14 13.399 -4.920 -5.748 1.00 0.00 N ATOM 205 CA PRO A 14 12.164 -5.270 -6.311 1.00 0.00 C ATOM 206 C PRO A 14 11.391 -6.106 -5.274 1.00 0.00 C ATOM 207 O PRO A 14 11.899 -7.101 -4.726 1.00 0.00 O ATOM 208 CB PRO A 14 12.616 -6.067 -7.527 1.00 0.00 C ATOM 209 CG PRO A 14 13.821 -6.802 -7.070 1.00 0.00 C ATOM 210 CD PRO A 14 14.496 -5.859 -6.129 1.00 0.00 C ATOM 0 HA PRO A 14 11.491 -4.458 -6.586 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.838 -6.752 -7.863 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.847 -5.411 -8.367 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.553 -7.735 -6.574 1.00 0.00 H new ATOM 0 HG3 PRO A 14 14.470 -7.061 -7.907 1.00 0.00 H new ATOM 0 HD2 PRO A 14 14.903 -6.378 -5.261 1.00 0.00 H new ATOM 0 HD3 PRO A 14 15.326 -5.338 -6.606 1.00 0.00 H new ATOM 218 N ILE A 15 10.210 -5.686 -4.990 1.00 0.00 N ATOM 219 CA ILE A 15 9.373 -6.317 -3.994 1.00 0.00 C ATOM 220 C ILE A 15 7.999 -6.539 -4.606 1.00 0.00 C ATOM 221 O ILE A 15 7.572 -5.748 -5.450 1.00 0.00 O ATOM 222 CB ILE A 15 9.241 -5.394 -2.717 1.00 0.00 C ATOM 223 CG1 ILE A 15 10.621 -5.093 -2.079 1.00 0.00 C ATOM 224 CG2 ILE A 15 8.306 -5.997 -1.672 1.00 0.00 C ATOM 225 CD1 ILE A 15 11.329 -6.300 -1.490 1.00 0.00 C ATOM 0 H ILE A 15 9.777 -4.881 -5.443 1.00 0.00 H new ATOM 0 HA ILE A 15 9.816 -7.264 -3.686 1.00 0.00 H new ATOM 0 HB ILE A 15 8.809 -4.455 -3.062 1.00 0.00 H new ATOM 0 HG12 ILE A 15 11.265 -4.646 -2.836 1.00 0.00 H new ATOM 0 HG13 ILE A 15 10.488 -4.349 -1.294 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.244 -5.331 -0.812 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.313 -6.126 -2.103 1.00 0.00 H new ATOM 0 HG23 ILE A 15 8.692 -6.965 -1.354 1.00 0.00 H new ATOM 0 HD11 ILE A 15 12.285 -5.991 -1.067 1.00 0.00 H new ATOM 0 HD12 ILE A 15 10.711 -6.738 -0.707 1.00 0.00 H new ATOM 0 HD13 ILE A 15 11.500 -7.039 -2.273 1.00 0.00 H new ATOM 237 N GLN A 16 7.329 -7.615 -4.216 1.00 0.00 N ATOM 238 CA GLN A 16 5.992 -7.897 -4.708 1.00 0.00 C ATOM 239 C GLN A 16 4.981 -6.872 -4.195 1.00 0.00 C ATOM 240 O GLN A 16 5.233 -6.162 -3.204 1.00 0.00 O ATOM 241 CB GLN A 16 5.563 -9.329 -4.379 1.00 0.00 C ATOM 242 CG GLN A 16 6.402 -10.385 -5.086 1.00 0.00 C ATOM 243 CD GLN A 16 6.370 -10.267 -6.610 1.00 0.00 C ATOM 244 OE1 GLN A 16 5.255 -9.854 -7.176 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 7.338 -10.592 -7.281 1.00 0.00 N flip ATOM 0 H GLN A 16 7.692 -8.306 -3.560 1.00 0.00 H new ATOM 0 HA GLN A 16 6.018 -7.811 -5.794 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.630 -9.483 -3.302 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.517 -9.460 -4.656 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.434 -10.306 -4.745 1.00 0.00 H new ATOM 0 HG3 GLN A 16 6.045 -11.374 -4.798 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.193 -10.909 -6.823 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.292 -10.546 -8.299 1.00 0.00 H new ATOM 254 N TYR A 17 3.840 -6.805 -4.850 1.00 0.00 N ATOM 255 CA TYR A 17 2.866 -5.776 -4.569 1.00 0.00 C ATOM 256 C TYR A 17 1.532 -6.380 -4.174 1.00 0.00 C ATOM 257 O TYR A 17 1.196 -7.505 -4.565 1.00 0.00 O ATOM 258 CB TYR A 17 2.665 -4.891 -5.815 1.00 0.00 C ATOM 259 CG TYR A 17 3.952 -4.371 -6.412 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.627 -3.312 -5.837 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.509 -4.971 -7.534 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.817 -2.856 -6.363 1.00 0.00 C ATOM 263 CE2 TYR A 17 5.700 -4.528 -8.061 1.00 0.00 C ATOM 264 CZ TYR A 17 6.350 -3.470 -7.472 1.00 0.00 C ATOM 265 OH TYR A 17 7.552 -3.036 -7.982 1.00 0.00 O ATOM 0 H TYR A 17 3.565 -7.457 -5.585 1.00 0.00 H new ATOM 0 HA TYR A 17 3.241 -5.177 -3.739 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.130 -5.464 -6.573 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.032 -4.045 -5.549 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.216 -2.833 -4.961 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.998 -5.800 -8.001 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.328 -2.021 -5.907 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.121 -5.008 -8.932 1.00 0.00 H new ATOM 0 HH TYR A 17 7.789 -3.576 -8.765 1.00 0.00 H new ATOM 275 N ARG A 18 0.800 -5.652 -3.389 1.00 0.00 N ATOM 276 CA ARG A 18 -0.550 -6.009 -3.018 1.00 0.00 C ATOM 277 C ARG A 18 -1.393 -4.768 -3.129 1.00 0.00 C ATOM 278 O ARG A 18 -0.864 -3.671 -3.046 1.00 0.00 O ATOM 279 CB ARG A 18 -0.638 -6.606 -1.596 1.00 0.00 C ATOM 280 CG ARG A 18 -0.129 -5.727 -0.463 1.00 0.00 C ATOM 281 CD ARG A 18 -0.466 -6.369 0.874 1.00 0.00 C ATOM 282 NE ARG A 18 0.093 -5.646 2.024 1.00 0.00 N ATOM 283 CZ ARG A 18 -0.562 -5.368 3.165 1.00 0.00 C ATOM 284 NH1 ARG A 18 -1.880 -5.540 3.267 1.00 0.00 N ATOM 285 NH2 ARG A 18 0.107 -4.885 4.189 1.00 0.00 N ATOM 0 H ARG A 18 1.122 -4.776 -2.977 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.911 -6.789 -3.689 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.680 -6.856 -1.394 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.077 -7.541 -1.582 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.949 -5.591 -0.551 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.581 -4.737 -0.526 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.549 -6.424 0.980 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.093 -7.393 0.882 1.00 0.00 H new ATOM 0 HE ARG A 18 1.059 -5.328 1.951 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.412 -5.889 2.470 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.356 -5.323 4.142 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.111 -4.725 4.112 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.379 -4.670 5.060 1.00 0.00 H new ATOM 299 N VAL A 19 -2.663 -4.911 -3.345 1.00 0.00 N ATOM 300 CA VAL A 19 -3.506 -3.750 -3.466 1.00 0.00 C ATOM 301 C VAL A 19 -4.097 -3.379 -2.132 1.00 0.00 C ATOM 302 O VAL A 19 -4.481 -4.244 -1.341 1.00 0.00 O ATOM 303 CB VAL A 19 -4.624 -3.884 -4.544 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.021 -4.050 -5.926 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.569 -5.035 -4.234 1.00 0.00 C ATOM 0 H VAL A 19 -3.141 -5.807 -3.441 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.855 -2.948 -3.812 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.207 -2.963 -4.525 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.819 -4.142 -6.663 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.407 -3.181 -6.162 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.402 -4.947 -5.948 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.334 -5.096 -5.008 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.008 -5.969 -4.204 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.043 -4.866 -3.267 1.00 0.00 H new ATOM 315 N CYS A 20 -4.092 -2.111 -1.851 1.00 0.00 N ATOM 316 CA CYS A 20 -4.670 -1.600 -0.640 1.00 0.00 C ATOM 317 C CYS A 20 -6.168 -1.803 -0.638 1.00 0.00 C ATOM 318 O CYS A 20 -6.836 -1.477 -1.620 1.00 0.00 O ATOM 319 CB CYS A 20 -4.354 -0.118 -0.475 1.00 0.00 C ATOM 320 SG CYS A 20 -5.296 0.701 0.868 1.00 0.00 S ATOM 0 H CYS A 20 -3.686 -1.397 -2.456 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.236 -2.149 0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.288 -0.004 -0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.561 0.394 -1.415 1.00 0.00 H new ATOM 325 N GLU A 21 -6.669 -2.316 0.475 1.00 0.00 N ATOM 326 CA GLU A 21 -8.091 -2.568 0.719 1.00 0.00 C ATOM 327 C GLU A 21 -8.921 -1.318 0.412 1.00 0.00 C ATOM 328 O GLU A 21 -9.984 -1.380 -0.212 1.00 0.00 O ATOM 329 CB GLU A 21 -8.268 -2.880 2.207 1.00 0.00 C ATOM 330 CG GLU A 21 -9.705 -3.106 2.627 1.00 0.00 C ATOM 331 CD GLU A 21 -9.921 -2.812 4.082 1.00 0.00 C ATOM 332 OE1 GLU A 21 -9.738 -3.704 4.932 1.00 0.00 O ATOM 333 OE2 GLU A 21 -10.271 -1.657 4.409 1.00 0.00 O ATOM 0 H GLU A 21 -6.080 -2.580 1.265 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.420 -3.391 0.084 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.686 -3.768 2.452 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.856 -2.057 2.791 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.361 -2.473 2.029 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.984 -4.139 2.421 1.00 0.00 H new ATOM 340 N LYS A 22 -8.416 -0.200 0.855 1.00 0.00 N ATOM 341 CA LYS A 22 -9.119 1.038 0.760 1.00 0.00 C ATOM 342 C LYS A 22 -8.974 1.705 -0.610 1.00 0.00 C ATOM 343 O LYS A 22 -9.969 2.053 -1.255 1.00 0.00 O ATOM 344 CB LYS A 22 -8.610 1.991 1.835 1.00 0.00 C ATOM 345 CG LYS A 22 -9.291 3.323 1.791 1.00 0.00 C ATOM 346 CD LYS A 22 -8.730 4.307 2.774 1.00 0.00 C ATOM 347 CE LYS A 22 -9.545 5.573 2.726 1.00 0.00 C ATOM 348 NZ LYS A 22 -10.967 5.319 3.064 1.00 0.00 N ATOM 0 H LYS A 22 -7.498 -0.128 1.294 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.177 0.816 0.901 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.762 1.541 2.816 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.536 2.132 1.712 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.205 3.735 0.785 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.354 3.187 1.990 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.749 3.886 3.779 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.688 4.522 2.538 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.129 6.301 3.423 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.480 6.011 1.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.512 6.198 2.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.351 4.593 2.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.036 4.988 4.047 1.00 0.00 H new ATOM 362 N CYS A 23 -7.759 1.863 -1.054 1.00 0.00 N ATOM 363 CA CYS A 23 -7.507 2.677 -2.234 1.00 0.00 C ATOM 364 C CYS A 23 -7.458 1.861 -3.532 1.00 0.00 C ATOM 365 O CYS A 23 -7.668 2.405 -4.616 1.00 0.00 O ATOM 366 CB CYS A 23 -6.205 3.458 -2.039 1.00 0.00 C ATOM 367 SG CYS A 23 -6.065 4.255 -0.394 1.00 0.00 S ATOM 0 H CYS A 23 -6.929 1.449 -0.630 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.346 3.364 -2.343 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.361 2.782 -2.179 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.131 4.223 -2.812 1.00 0.00 H new ATOM 372 N GLY A 24 -7.190 0.563 -3.430 1.00 0.00 N ATOM 373 CA GLY A 24 -7.054 -0.268 -4.623 1.00 0.00 C ATOM 374 C GLY A 24 -5.714 -0.057 -5.317 1.00 0.00 C ATOM 375 O GLY A 24 -5.481 -0.555 -6.411 1.00 0.00 O ATOM 0 H GLY A 24 -7.064 0.068 -2.547 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.158 -1.317 -4.347 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.862 -0.039 -5.318 1.00 0.00 H new ATOM 379 N LYS A 25 -4.844 0.678 -4.659 1.00 0.00 N ATOM 380 CA LYS A 25 -3.536 1.016 -5.181 1.00 0.00 C ATOM 381 C LYS A 25 -2.575 -0.106 -4.807 1.00 0.00 C ATOM 382 O LYS A 25 -2.544 -0.521 -3.641 1.00 0.00 O ATOM 383 CB LYS A 25 -3.096 2.382 -4.565 1.00 0.00 C ATOM 384 CG LYS A 25 -1.870 3.097 -5.194 1.00 0.00 C ATOM 385 CD LYS A 25 -0.555 2.384 -4.931 1.00 0.00 C ATOM 386 CE LYS A 25 0.664 3.199 -5.386 1.00 0.00 C ATOM 387 NZ LYS A 25 0.688 3.455 -6.844 1.00 0.00 N ATOM 0 H LYS A 25 -5.027 1.064 -3.733 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.546 1.119 -6.266 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.945 3.063 -4.619 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.884 2.220 -3.508 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.020 3.181 -6.270 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.809 4.112 -4.801 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.468 2.173 -3.865 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.558 1.424 -5.447 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.673 4.152 -4.857 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.573 2.669 -5.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.535 4.009 -7.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.709 2.550 -7.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.163 3.987 -7.117 1.00 0.00 H new ATOM 401 N PRO A 26 -1.835 -0.652 -5.784 1.00 0.00 N ATOM 402 CA PRO A 26 -0.838 -1.682 -5.524 1.00 0.00 C ATOM 403 C PRO A 26 0.413 -1.100 -4.857 1.00 0.00 C ATOM 404 O PRO A 26 1.136 -0.273 -5.437 1.00 0.00 O ATOM 405 CB PRO A 26 -0.509 -2.237 -6.915 1.00 0.00 C ATOM 406 CG PRO A 26 -0.829 -1.129 -7.861 1.00 0.00 C ATOM 407 CD PRO A 26 -1.940 -0.333 -7.232 1.00 0.00 C ATOM 0 HA PRO A 26 -1.203 -2.446 -4.838 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.540 -2.526 -6.986 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.100 -3.126 -7.135 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.046 -0.503 -8.034 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.136 -1.523 -8.830 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.819 0.735 -7.415 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.912 -0.618 -7.634 1.00 0.00 H new ATOM 415 N LEU A 27 0.648 -1.507 -3.651 1.00 0.00 N ATOM 416 CA LEU A 27 1.778 -1.049 -2.906 1.00 0.00 C ATOM 417 C LEU A 27 2.724 -2.199 -2.690 1.00 0.00 C ATOM 418 O LEU A 27 2.291 -3.364 -2.622 1.00 0.00 O ATOM 419 CB LEU A 27 1.393 -0.414 -1.541 1.00 0.00 C ATOM 420 CG LEU A 27 0.730 -1.323 -0.478 1.00 0.00 C ATOM 421 CD1 LEU A 27 0.868 -0.689 0.879 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.746 -1.519 -0.761 1.00 0.00 C ATOM 0 H LEU A 27 0.057 -2.171 -3.151 1.00 0.00 H new ATOM 0 HA LEU A 27 2.255 -0.261 -3.489 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.297 0.008 -1.102 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.716 0.417 -1.738 1.00 0.00 H new ATOM 0 HG LEU A 27 1.230 -2.291 -0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.401 -1.328 1.628 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.924 -0.563 1.116 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.378 0.285 0.877 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.181 -2.162 0.004 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.250 -0.552 -0.752 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.870 -1.984 -1.739 1.00 0.00 H new ATOM 434 N ALA A 28 3.994 -1.898 -2.621 1.00 0.00 N ATOM 435 CA ALA A 28 4.995 -2.903 -2.369 1.00 0.00 C ATOM 436 C ALA A 28 4.856 -3.381 -0.945 1.00 0.00 C ATOM 437 O ALA A 28 4.466 -2.603 -0.064 1.00 0.00 O ATOM 438 CB ALA A 28 6.390 -2.343 -2.612 1.00 0.00 C ATOM 0 H ALA A 28 4.363 -0.954 -2.737 1.00 0.00 H new ATOM 0 HA ALA A 28 4.850 -3.741 -3.051 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.132 -3.117 -2.416 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.474 -2.013 -3.647 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.564 -1.497 -1.946 1.00 0.00 H new ATOM 444 N LEU A 29 5.166 -4.639 -0.713 1.00 0.00 N ATOM 445 CA LEU A 29 5.057 -5.249 0.622 1.00 0.00 C ATOM 446 C LEU A 29 5.845 -4.458 1.682 1.00 0.00 C ATOM 447 O LEU A 29 5.436 -4.364 2.837 1.00 0.00 O ATOM 448 CB LEU A 29 5.531 -6.711 0.590 1.00 0.00 C ATOM 449 CG LEU A 29 4.804 -7.648 -0.386 1.00 0.00 C ATOM 450 CD1 LEU A 29 5.409 -9.038 -0.340 1.00 0.00 C ATOM 451 CD2 LEU A 29 3.311 -7.704 -0.087 1.00 0.00 C ATOM 0 H LEU A 29 5.501 -5.278 -1.434 1.00 0.00 H new ATOM 0 HA LEU A 29 4.004 -5.222 0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.593 -6.720 0.344 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.433 -7.123 1.594 1.00 0.00 H new ATOM 0 HG LEU A 29 4.930 -7.248 -1.392 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.881 -9.688 -1.038 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.462 -8.986 -0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.320 -9.441 0.669 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.823 -8.375 -0.794 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.157 -8.071 0.928 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.884 -6.706 -0.180 1.00 0.00 H new ATOM 463 N THR A 30 6.938 -3.873 1.269 1.00 0.00 N ATOM 464 CA THR A 30 7.798 -3.101 2.124 1.00 0.00 C ATOM 465 C THR A 30 7.349 -1.630 2.226 1.00 0.00 C ATOM 466 O THR A 30 7.785 -0.901 3.102 1.00 0.00 O ATOM 467 CB THR A 30 9.205 -3.173 1.539 1.00 0.00 C ATOM 468 OG1 THR A 30 9.079 -3.100 0.102 1.00 0.00 O ATOM 469 CG2 THR A 30 9.891 -4.475 1.927 1.00 0.00 C ATOM 0 H THR A 30 7.263 -3.922 0.303 1.00 0.00 H new ATOM 0 HA THR A 30 7.762 -3.511 3.133 1.00 0.00 H new ATOM 0 HB THR A 30 9.810 -2.353 1.925 1.00 0.00 H new ATOM 0 HG1 THR A 30 9.794 -2.536 -0.261 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.892 -4.501 1.497 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.960 -4.540 3.013 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.312 -5.318 1.549 1.00 0.00 H new ATOM 477 N ALA A 31 6.437 -1.225 1.365 1.00 0.00 N ATOM 478 CA ALA A 31 6.011 0.168 1.290 1.00 0.00 C ATOM 479 C ALA A 31 4.749 0.411 2.099 1.00 0.00 C ATOM 480 O ALA A 31 4.172 1.516 2.064 1.00 0.00 O ATOM 481 CB ALA A 31 5.799 0.572 -0.150 1.00 0.00 C ATOM 0 H ALA A 31 5.970 -1.842 0.700 1.00 0.00 H new ATOM 0 HA ALA A 31 6.802 0.782 1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.481 1.614 -0.193 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.731 0.454 -0.702 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.031 -0.060 -0.596 1.00 0.00 H new ATOM 487 N ILE A 32 4.325 -0.618 2.833 1.00 0.00 N ATOM 488 CA ILE A 32 3.121 -0.561 3.662 1.00 0.00 C ATOM 489 C ILE A 32 3.120 0.654 4.601 1.00 0.00 C ATOM 490 O ILE A 32 2.119 1.366 4.683 1.00 0.00 O ATOM 491 CB ILE A 32 2.879 -1.901 4.447 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.649 -1.813 5.377 1.00 0.00 C ATOM 493 CG2 ILE A 32 4.116 -2.335 5.220 1.00 0.00 C ATOM 494 CD1 ILE A 32 0.332 -1.554 4.660 1.00 0.00 C ATOM 0 H ILE A 32 4.808 -1.516 2.869 1.00 0.00 H new ATOM 0 HA ILE A 32 2.281 -0.435 2.978 1.00 0.00 H new ATOM 0 HB ILE A 32 2.670 -2.666 3.699 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.566 -2.744 5.937 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.815 -1.018 6.104 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.907 -3.265 5.749 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.943 -2.490 4.527 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.386 -1.562 5.939 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.476 -1.508 5.390 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.390 -0.608 4.122 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.137 -2.361 3.954 1.00 0.00 H new ATOM 506 N VAL A 33 4.256 0.924 5.235 1.00 0.00 N ATOM 507 CA VAL A 33 4.370 2.048 6.155 1.00 0.00 C ATOM 508 C VAL A 33 4.079 3.388 5.448 1.00 0.00 C ATOM 509 O VAL A 33 3.244 4.160 5.908 1.00 0.00 O ATOM 510 CB VAL A 33 5.754 2.076 6.891 1.00 0.00 C ATOM 511 CG1 VAL A 33 6.929 2.124 5.916 1.00 0.00 C ATOM 512 CG2 VAL A 33 5.826 3.239 7.878 1.00 0.00 C ATOM 0 H VAL A 33 5.111 0.379 5.128 1.00 0.00 H new ATOM 0 HA VAL A 33 3.609 1.906 6.922 1.00 0.00 H new ATOM 0 HB VAL A 33 5.834 1.142 7.447 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.865 2.142 6.475 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.906 1.243 5.275 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.856 3.022 5.302 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.796 3.235 8.375 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.696 4.179 7.342 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.037 3.134 8.622 1.00 0.00 H new ATOM 522 N ASP A 34 4.699 3.590 4.286 1.00 0.00 N ATOM 523 CA ASP A 34 4.569 4.832 3.511 1.00 0.00 C ATOM 524 C ASP A 34 3.144 5.050 3.070 1.00 0.00 C ATOM 525 O ASP A 34 2.518 6.100 3.375 1.00 0.00 O ATOM 526 CB ASP A 34 5.480 4.794 2.277 1.00 0.00 C ATOM 527 CG ASP A 34 5.330 6.021 1.386 1.00 0.00 C ATOM 528 OD1 ASP A 34 5.937 7.068 1.699 1.00 0.00 O ATOM 529 OD2 ASP A 34 4.624 5.948 0.344 1.00 0.00 O ATOM 0 H ASP A 34 5.308 2.897 3.851 1.00 0.00 H new ATOM 0 HA ASP A 34 4.868 5.656 4.158 1.00 0.00 H new ATOM 0 HB2 ASP A 34 6.518 4.712 2.601 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.256 3.900 1.695 1.00 0.00 H new ATOM 534 N HIS A 35 2.603 4.056 2.398 1.00 0.00 N ATOM 535 CA HIS A 35 1.269 4.165 1.884 1.00 0.00 C ATOM 536 C HIS A 35 0.245 4.333 3.006 1.00 0.00 C ATOM 537 O HIS A 35 -0.612 5.186 2.923 1.00 0.00 O ATOM 538 CB HIS A 35 0.897 2.993 0.955 1.00 0.00 C ATOM 539 CG HIS A 35 -0.528 3.072 0.490 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.928 3.800 -0.590 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.641 2.619 1.066 1.00 0.00 C ATOM 542 CE1 HIS A 35 -2.233 3.810 -0.670 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.706 3.099 0.354 1.00 0.00 N ATOM 0 H HIS A 35 3.069 3.171 2.200 1.00 0.00 H new ATOM 0 HA HIS A 35 1.245 5.069 1.275 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.561 2.992 0.090 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.055 2.051 1.480 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.300 4.270 -1.242 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.693 1.986 1.939 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.821 4.305 -1.428 1.00 0.00 H new ATOM 551 N LEU A 36 0.348 3.538 4.050 1.00 0.00 N ATOM 552 CA LEU A 36 -0.621 3.604 5.137 1.00 0.00 C ATOM 553 C LEU A 36 -0.511 4.950 5.869 1.00 0.00 C ATOM 554 O LEU A 36 -1.506 5.491 6.355 1.00 0.00 O ATOM 555 CB LEU A 36 -0.461 2.372 6.065 1.00 0.00 C ATOM 556 CG LEU A 36 -1.454 2.184 7.235 1.00 0.00 C ATOM 557 CD1 LEU A 36 -1.443 0.733 7.676 1.00 0.00 C ATOM 558 CD2 LEU A 36 -1.086 3.054 8.433 1.00 0.00 C ATOM 0 H LEU A 36 1.084 2.843 4.174 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.635 3.560 4.739 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.515 1.480 5.441 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.543 2.406 6.487 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.442 2.478 6.881 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.143 0.598 8.501 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.739 0.097 6.842 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.440 0.460 8.003 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.807 2.894 9.234 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.089 2.788 8.784 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.099 4.103 8.138 1.00 0.00 H new ATOM 570 N GLU A 37 0.684 5.501 5.883 1.00 0.00 N ATOM 571 CA GLU A 37 0.936 6.786 6.499 1.00 0.00 C ATOM 572 C GLU A 37 0.422 7.933 5.605 1.00 0.00 C ATOM 573 O GLU A 37 0.043 8.996 6.109 1.00 0.00 O ATOM 574 CB GLU A 37 2.443 6.948 6.743 1.00 0.00 C ATOM 575 CG GLU A 37 2.847 8.161 7.557 1.00 0.00 C ATOM 576 CD GLU A 37 2.254 8.141 8.939 1.00 0.00 C ATOM 577 OE1 GLU A 37 2.647 7.286 9.755 1.00 0.00 O ATOM 578 OE2 GLU A 37 1.370 8.964 9.234 1.00 0.00 O ATOM 0 H GLU A 37 1.509 5.070 5.467 1.00 0.00 H new ATOM 0 HA GLU A 37 0.404 6.830 7.449 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.809 6.055 7.249 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.946 6.996 5.777 1.00 0.00 H new ATOM 0 HG2 GLU A 37 3.934 8.202 7.630 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.528 9.066 7.040 1.00 0.00 H new ATOM 585 N ASN A 38 0.363 7.717 4.289 1.00 0.00 N ATOM 586 CA ASN A 38 -0.004 8.776 3.393 1.00 0.00 C ATOM 587 C ASN A 38 -1.463 8.680 3.135 1.00 0.00 C ATOM 588 O ASN A 38 -2.124 9.673 2.821 1.00 0.00 O ATOM 589 CB ASN A 38 0.802 8.673 2.078 1.00 0.00 C ATOM 590 CG ASN A 38 0.753 9.926 1.190 1.00 0.00 C ATOM 591 OD1 ASN A 38 -0.214 10.684 1.176 1.00 0.00 O ATOM 592 ND2 ASN A 38 1.803 10.143 0.442 1.00 0.00 N ATOM 0 H ASN A 38 0.565 6.824 3.840 1.00 0.00 H new ATOM 0 HA ASN A 38 0.225 9.744 3.839 1.00 0.00 H new ATOM 0 HB2 ASN A 38 1.842 8.459 2.322 1.00 0.00 H new ATOM 0 HB3 ASN A 38 0.428 7.824 1.505 1.00 0.00 H new ATOM 0 HD21 ASN A 38 1.832 10.957 -0.172 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.593 9.498 0.472 1.00 0.00 H new ATOM 599 N HIS A 39 -2.004 7.501 3.312 1.00 0.00 N ATOM 600 CA HIS A 39 -3.360 7.363 3.026 1.00 0.00 C ATOM 601 C HIS A 39 -4.206 7.865 4.194 1.00 0.00 C ATOM 602 O HIS A 39 -3.773 7.786 5.350 1.00 0.00 O ATOM 603 CB HIS A 39 -3.762 5.963 2.461 1.00 0.00 C ATOM 604 CG HIS A 39 -4.192 4.844 3.432 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.704 3.609 2.977 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.233 4.780 4.776 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.053 2.882 4.052 1.00 0.00 C ATOM 608 NE2 HIS A 39 -4.758 3.578 5.125 1.00 0.00 N ATOM 0 H HIS A 39 -1.524 6.664 3.643 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.585 8.013 2.181 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -4.581 6.118 1.759 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.915 5.588 1.886 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.905 5.551 5.458 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.498 1.898 4.036 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.903 3.261 6.084 1.00 0.00 H new ATOM 616 N CYS A 40 -5.350 8.394 3.910 1.00 0.00 N ATOM 617 CA CYS A 40 -6.205 8.895 4.948 1.00 0.00 C ATOM 618 C CYS A 40 -7.072 7.778 5.489 1.00 0.00 C ATOM 619 O CYS A 40 -7.649 7.008 4.727 1.00 0.00 O ATOM 620 CB CYS A 40 -7.058 10.043 4.414 1.00 0.00 C ATOM 621 SG CYS A 40 -7.969 9.638 2.908 1.00 0.00 S ATOM 0 H CYS A 40 -5.720 8.493 2.965 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.593 9.277 5.765 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -7.766 10.346 5.185 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.414 10.901 4.218 1.00 0.00 H new ATOM 0 HG CYS A 40 -8.984 8.882 3.205 1.00 0.00 H new ATOM 627 N ALA A 41 -7.111 7.654 6.777 1.00 0.00 N ATOM 628 CA ALA A 41 -7.957 6.696 7.408 1.00 0.00 C ATOM 629 C ALA A 41 -9.178 7.414 7.933 1.00 0.00 C ATOM 630 O ALA A 41 -9.086 8.575 8.345 1.00 0.00 O ATOM 631 CB ALA A 41 -7.214 5.987 8.518 1.00 0.00 C ATOM 0 H ALA A 41 -6.555 8.216 7.421 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.267 5.935 6.692 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.874 5.259 8.990 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.345 5.475 8.105 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.887 6.715 9.260 1.00 0.00 H new ATOM 637 N GLY A 42 -10.318 6.779 7.831 1.00 0.00 N ATOM 638 CA GLY A 42 -11.571 7.357 8.290 1.00 0.00 C ATOM 639 C GLY A 42 -12.243 8.176 7.203 1.00 0.00 C ATOM 640 O GLY A 42 -13.476 8.217 7.101 1.00 0.00 O ATOM 0 H GLY A 42 -10.412 5.846 7.429 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.242 6.561 8.613 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.384 7.989 9.158 1.00 0.00 H new ATOM 644 N ALA A 43 -11.436 8.803 6.386 1.00 0.00 N ATOM 645 CA ALA A 43 -11.899 9.593 5.278 1.00 0.00 C ATOM 646 C ALA A 43 -11.377 8.973 4.014 1.00 0.00 C ATOM 647 O ALA A 43 -10.416 8.205 4.059 1.00 0.00 O ATOM 648 CB ALA A 43 -11.414 11.025 5.402 1.00 0.00 C ATOM 0 H ALA A 43 -10.420 8.777 6.475 1.00 0.00 H new ATOM 0 HA ALA A 43 -12.989 9.613 5.266 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -11.775 11.606 4.554 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -11.794 11.459 6.327 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.324 11.040 5.415 1.00 0.00 H new ATOM 654 N SER A 44 -11.974 9.280 2.913 1.00 0.00 N ATOM 655 CA SER A 44 -11.567 8.719 1.664 1.00 0.00 C ATOM 656 C SER A 44 -11.281 9.839 0.678 1.00 0.00 C ATOM 657 O SER A 44 -12.239 10.455 0.172 1.00 0.00 O ATOM 658 CB SER A 44 -12.658 7.787 1.151 1.00 0.00 C ATOM 659 OG SER A 44 -13.004 6.828 2.156 1.00 0.00 O ATOM 660 OXT SER A 44 -10.105 10.133 0.424 1.00 0.00 O ATOM 0 H SER A 44 -12.759 9.928 2.850 1.00 0.00 H new ATOM 0 HA SER A 44 -10.654 8.137 1.789 1.00 0.00 H new ATOM 0 HB2 SER A 44 -13.539 8.366 0.872 1.00 0.00 H new ATOM 0 HB3 SER A 44 -12.315 7.275 0.252 1.00 0.00 H new ATOM 0 HG SER A 44 -13.707 6.236 1.815 1.00 0.00 H new TER 666 SER A 44 HETATM 667 ZN ZN A 101 -4.673 2.944 0.976 1.00 0.00 ZN