USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 289 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 29 ASN : amide:sc= 0.301! K(o=1.4!,f=-3.7) USER MOD Set 1.2: A 34 ASN : amide:sc= 1.08 K(o=1.4,f=-2.6) USER MOD Set 2.1: A 5 GLN : amide:sc= -4.36! K(o=-2!,f=2.5) USER MOD Set 2.2: A 24 LYS NZ :NH3+ 142:sc= 2.39 (180deg=0.88) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0817 (180deg=-0.0817) USER MOD Single : A 2 SER OG : rot 10:sc= 1.15 USER MOD Single : A 7 GLN : amide:sc= 1.11 K(o=1.1,f=-0.11) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 86:sc= 1.14 USER MOD Single : A 20 GLN : amide:sc= 0.235 K(o=0.23,f=-9!) USER MOD Single : A 35 SER OG : rot 61:sc= 1.12 USER MOD Single : A 43 HIS : no HE2:sc= 1.21 K(o=1.2,f=-4.3!) USER MOD Single : A 44 GLN : amide:sc= -0.0724 K(o=-0.072,f=-2.2!) USER MOD Single : A 45 HIS : no HE2:sc= 0.977 K(o=0.98,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.941 0.628 -4.730 1.00 0.00 N ATOM 2 CA GLY A 1 2.565 -0.073 -3.610 1.00 0.00 C ATOM 3 C GLY A 1 2.254 0.543 -2.240 1.00 0.00 C ATOM 4 O GLY A 1 2.752 0.069 -1.219 1.00 0.00 O ATOM 0 H1 GLY A 1 2.196 0.155 -5.621 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.907 0.616 -4.615 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.275 1.613 -4.753 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.234 -1.111 -3.614 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.645 -0.082 -3.756 1.00 0.00 H new ATOM 8 N SER A 2 1.461 1.617 -2.195 1.00 0.00 N ATOM 9 CA SER A 2 0.957 2.279 -0.985 1.00 0.00 C ATOM 10 C SER A 2 -0.153 3.274 -1.354 1.00 0.00 C ATOM 11 O SER A 2 -0.224 3.691 -2.513 1.00 0.00 O ATOM 12 CB SER A 2 2.107 3.022 -0.288 1.00 0.00 C ATOM 13 OG SER A 2 2.919 2.081 0.384 1.00 0.00 O ATOM 0 H SER A 2 1.135 2.074 -3.047 1.00 0.00 H new ATOM 0 HA SER A 2 0.549 1.527 -0.310 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.697 3.575 -1.019 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.711 3.751 0.419 1.00 0.00 H new ATOM 0 HG SER A 2 2.658 1.175 0.118 1.00 0.00 H new ATOM 19 N PRO A 3 -1.009 3.698 -0.402 1.00 0.00 N ATOM 20 CA PRO A 3 -1.993 4.743 -0.659 1.00 0.00 C ATOM 21 C PRO A 3 -1.286 6.101 -0.857 1.00 0.00 C ATOM 22 O PRO A 3 -0.426 6.450 -0.048 1.00 0.00 O ATOM 23 CB PRO A 3 -2.915 4.742 0.565 1.00 0.00 C ATOM 24 CG PRO A 3 -2.017 4.231 1.692 1.00 0.00 C ATOM 25 CD PRO A 3 -1.100 3.236 0.978 1.00 0.00 C ATOM 0 HA PRO A 3 -2.565 4.568 -1.570 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.298 5.740 0.779 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.779 4.094 0.416 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.452 5.040 2.156 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -2.595 3.752 2.482 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.116 3.206 1.446 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.507 2.226 1.026 1.00 0.00 H new ATOM 33 N PRO A 4 -1.641 6.894 -1.888 1.00 0.00 N ATOM 34 CA PRO A 4 -1.061 8.222 -2.109 1.00 0.00 C ATOM 35 C PRO A 4 -1.512 9.229 -1.049 1.00 0.00 C ATOM 36 O PRO A 4 -0.673 9.993 -0.580 1.00 0.00 O ATOM 37 CB PRO A 4 -1.476 8.600 -3.535 1.00 0.00 C ATOM 38 CG PRO A 4 -2.790 7.851 -3.749 1.00 0.00 C ATOM 39 CD PRO A 4 -2.591 6.568 -2.945 1.00 0.00 C ATOM 0 HA PRO A 4 0.025 8.223 -2.011 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -1.609 9.677 -3.640 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.722 8.300 -4.263 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.644 8.424 -3.389 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.968 7.642 -4.804 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.535 6.221 -2.526 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.209 5.767 -3.578 1.00 0.00 H new ATOM 47 N GLN A 5 -2.788 9.158 -0.628 1.00 0.00 N ATOM 48 CA GLN A 5 -3.426 10.003 0.390 1.00 0.00 C ATOM 49 C GLN A 5 -3.465 11.480 -0.065 1.00 0.00 C ATOM 50 O GLN A 5 -2.420 12.102 -0.138 1.00 0.00 O ATOM 51 CB GLN A 5 -2.719 9.818 1.760 1.00 0.00 C ATOM 52 CG GLN A 5 -2.610 8.357 2.244 1.00 0.00 C ATOM 53 CD GLN A 5 -1.952 8.194 3.623 1.00 0.00 C ATOM 54 OE1 GLN A 5 -0.752 8.305 3.818 1.00 0.00 O ATOM 55 NE2 GLN A 5 -2.710 7.854 4.650 1.00 0.00 N ATOM 0 H GLN A 5 -3.435 8.470 -1.013 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.463 9.690 0.516 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.716 10.239 1.694 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.258 10.395 2.511 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.609 7.922 2.278 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.039 7.786 1.512 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.717 7.751 4.528 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.288 7.695 5.565 1.00 0.00 H new ATOM 64 N CYS A 6 -4.646 12.055 -0.369 1.00 0.00 N ATOM 65 CA CYS A 6 -4.918 13.445 -0.811 1.00 0.00 C ATOM 66 C CYS A 6 -4.256 13.880 -2.130 1.00 0.00 C ATOM 67 O CYS A 6 -4.933 14.312 -3.058 1.00 0.00 O ATOM 68 CB CYS A 6 -4.603 14.437 0.328 1.00 0.00 C ATOM 69 SG CYS A 6 -5.787 15.785 0.626 1.00 0.00 S ATOM 0 H CYS A 6 -5.510 11.516 -0.308 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.983 13.460 -1.044 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.504 13.867 1.252 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.630 14.884 0.124 1.00 0.00 H new ATOM 74 N GLN A 7 -2.930 13.800 -2.177 1.00 0.00 N ATOM 75 CA GLN A 7 -2.003 14.162 -3.244 1.00 0.00 C ATOM 76 C GLN A 7 -0.980 12.995 -3.338 1.00 0.00 C ATOM 77 O GLN A 7 -1.250 11.940 -2.763 1.00 0.00 O ATOM 78 CB GLN A 7 -1.398 15.548 -2.909 1.00 0.00 C ATOM 79 CG GLN A 7 -2.411 16.578 -2.370 1.00 0.00 C ATOM 80 CD GLN A 7 -1.823 17.989 -2.351 1.00 0.00 C ATOM 81 OE1 GLN A 7 -1.966 18.739 -3.305 1.00 0.00 O ATOM 82 NE2 GLN A 7 -1.140 18.425 -1.310 1.00 0.00 N ATOM 0 H GLN A 7 -2.419 13.437 -1.372 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.461 14.277 -4.227 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.607 15.416 -2.171 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.931 15.953 -3.807 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.308 16.565 -2.989 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.716 16.297 -1.362 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.005 17.821 -0.499 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.747 19.366 -1.316 1.00 0.00 H new ATOM 91 N PRO A 8 0.171 13.063 -4.036 1.00 0.00 N ATOM 92 CA PRO A 8 1.178 12.010 -3.906 1.00 0.00 C ATOM 93 C PRO A 8 1.958 12.179 -2.584 1.00 0.00 C ATOM 94 O PRO A 8 3.057 12.730 -2.594 1.00 0.00 O ATOM 95 CB PRO A 8 2.035 12.135 -5.172 1.00 0.00 C ATOM 96 CG PRO A 8 1.995 13.630 -5.480 1.00 0.00 C ATOM 97 CD PRO A 8 0.621 14.081 -4.976 1.00 0.00 C ATOM 0 HA PRO A 8 0.763 11.004 -3.842 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.054 11.787 -5.003 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.628 11.545 -5.993 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.800 14.163 -4.973 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.110 13.820 -6.547 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.686 15.055 -4.491 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.081 14.183 -5.803 1.00 0.00 H new ATOM 105 N GLY A 9 1.397 11.716 -1.450 1.00 0.00 N ATOM 106 CA GLY A 9 2.092 11.698 -0.153 1.00 0.00 C ATOM 107 C GLY A 9 1.528 12.565 0.974 1.00 0.00 C ATOM 108 O GLY A 9 2.275 13.374 1.517 1.00 0.00 O ATOM 0 H GLY A 9 0.448 11.344 -1.410 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.116 10.667 0.199 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.125 12.001 -0.323 1.00 0.00 H new ATOM 112 N GLU A 10 0.259 12.402 1.366 1.00 0.00 N ATOM 113 CA GLU A 10 -0.352 13.186 2.462 1.00 0.00 C ATOM 114 C GLU A 10 -0.933 12.272 3.537 1.00 0.00 C ATOM 115 O GLU A 10 -0.443 11.164 3.730 1.00 0.00 O ATOM 116 CB GLU A 10 -1.362 14.196 1.897 1.00 0.00 C ATOM 117 CG GLU A 10 -0.699 15.155 0.900 1.00 0.00 C ATOM 118 CD GLU A 10 -0.074 16.366 1.592 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.572 16.185 2.655 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.327 17.479 1.077 1.00 0.00 O ATOM 0 H GLU A 10 -0.376 11.728 0.939 1.00 0.00 H new ATOM 0 HA GLU A 10 0.422 13.769 2.962 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.175 13.663 1.405 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.804 14.767 2.714 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.070 14.621 0.341 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.441 15.495 0.177 1.00 0.00 H new ATOM 127 N PHE A 11 -1.930 12.712 4.305 1.00 0.00 N ATOM 128 CA PHE A 11 -2.605 11.923 5.339 1.00 0.00 C ATOM 129 C PHE A 11 -4.126 11.644 5.135 1.00 0.00 C ATOM 130 O PHE A 11 -5.043 12.462 4.974 1.00 0.00 O ATOM 131 CB PHE A 11 -2.259 12.566 6.680 1.00 0.00 C ATOM 132 CG PHE A 11 -3.007 12.065 7.892 1.00 0.00 C ATOM 133 CD1 PHE A 11 -3.331 10.703 8.054 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.434 13.003 8.843 1.00 0.00 C ATOM 135 CE1 PHE A 11 -4.179 10.295 9.098 1.00 0.00 C ATOM 136 CE2 PHE A 11 -4.304 12.590 9.863 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.693 11.250 9.984 1.00 0.00 C ATOM 0 H PHE A 11 -2.303 13.658 4.223 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.228 10.902 5.284 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.193 12.426 6.858 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.430 13.639 6.596 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.926 9.969 7.373 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.098 14.028 8.791 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.433 9.252 9.216 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.680 13.318 10.567 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.386 10.954 10.757 1.00 0.00 H new ATOM 147 N ALA A 12 -4.447 10.334 5.176 1.00 0.00 N ATOM 148 CA ALA A 12 -5.813 9.789 5.202 1.00 0.00 C ATOM 149 C ALA A 12 -6.280 9.378 6.618 1.00 0.00 C ATOM 150 O ALA A 12 -5.789 8.399 7.176 1.00 0.00 O ATOM 151 CB ALA A 12 -5.956 8.637 4.200 1.00 0.00 C ATOM 0 H ALA A 12 -3.734 9.604 5.192 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.479 10.596 4.897 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.974 8.248 4.235 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.741 9.000 3.195 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.255 7.843 4.456 1.00 0.00 H new ATOM 157 N CYS A 13 -7.243 10.124 7.175 1.00 0.00 N ATOM 158 CA CYS A 13 -7.920 9.896 8.443 1.00 0.00 C ATOM 159 C CYS A 13 -9.023 8.860 8.286 1.00 0.00 C ATOM 160 O CYS A 13 -9.980 9.065 7.528 1.00 0.00 O ATOM 161 CB CYS A 13 -8.590 11.199 8.835 1.00 0.00 C ATOM 162 SG CYS A 13 -9.695 11.151 10.240 1.00 0.00 S ATOM 0 H CYS A 13 -7.590 10.963 6.710 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.196 9.551 9.181 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.810 11.932 9.042 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.151 11.564 7.975 1.00 0.00 H new ATOM 167 N ALA A 14 -8.969 7.788 9.090 1.00 0.00 N ATOM 168 CA ALA A 14 -10.013 6.761 9.159 1.00 0.00 C ATOM 169 C ALA A 14 -11.438 7.280 9.469 1.00 0.00 C ATOM 170 O ALA A 14 -12.397 6.575 9.165 1.00 0.00 O ATOM 171 CB ALA A 14 -9.586 5.696 10.173 1.00 0.00 C ATOM 0 H ALA A 14 -8.186 7.610 9.719 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.100 6.343 8.156 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.353 4.925 10.235 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.645 5.247 9.855 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.455 6.157 11.152 1.00 0.00 H new ATOM 177 N ASN A 15 -11.617 8.512 9.985 1.00 0.00 N ATOM 178 CA ASN A 15 -12.949 9.132 10.072 1.00 0.00 C ATOM 179 C ASN A 15 -13.516 9.478 8.678 1.00 0.00 C ATOM 180 O ASN A 15 -14.734 9.482 8.511 1.00 0.00 O ATOM 181 CB ASN A 15 -12.919 10.360 11.005 1.00 0.00 C ATOM 182 CG ASN A 15 -14.315 10.845 11.365 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.927 10.396 12.318 1.00 0.00 O ATOM 184 ND2 ASN A 15 -14.870 11.778 10.617 1.00 0.00 N ATOM 0 H ASN A 15 -10.859 9.092 10.345 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.630 8.401 10.508 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.378 10.108 11.917 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -12.369 11.168 10.521 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.806 12.119 10.838 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -14.364 12.159 9.818 1.00 0.00 H new ATOM 191 N SER A 16 -12.638 9.718 7.687 1.00 0.00 N ATOM 192 CA SER A 16 -12.813 9.861 6.219 1.00 0.00 C ATOM 193 C SER A 16 -12.208 11.182 5.721 1.00 0.00 C ATOM 194 O SER A 16 -12.909 11.992 5.103 1.00 0.00 O ATOM 195 CB SER A 16 -14.256 9.703 5.694 1.00 0.00 C ATOM 196 OG SER A 16 -14.837 8.498 6.131 1.00 0.00 O ATOM 0 H SER A 16 -11.653 9.833 7.925 1.00 0.00 H new ATOM 0 HA SER A 16 -12.270 9.012 5.803 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.861 10.544 6.033 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.253 9.732 4.604 1.00 0.00 H new ATOM 0 HG SER A 16 -15.230 8.628 7.019 1.00 0.00 H new ATOM 202 N ARG A 17 -10.926 11.451 6.039 1.00 0.00 N ATOM 203 CA ARG A 17 -10.341 12.788 5.764 1.00 0.00 C ATOM 204 C ARG A 17 -9.021 12.783 5.008 1.00 0.00 C ATOM 205 O ARG A 17 -8.067 12.091 5.320 1.00 0.00 O ATOM 206 CB ARG A 17 -10.237 13.699 7.011 1.00 0.00 C ATOM 207 CG ARG A 17 -11.373 13.661 8.054 1.00 0.00 C ATOM 208 CD ARG A 17 -12.751 14.156 7.591 1.00 0.00 C ATOM 209 NE ARG A 17 -12.684 15.443 6.873 1.00 0.00 N ATOM 210 CZ ARG A 17 -12.894 15.665 5.580 1.00 0.00 C ATOM 211 NH1 ARG A 17 -13.180 14.712 4.719 1.00 0.00 N ATOM 212 NH2 ARG A 17 -12.804 16.889 5.114 1.00 0.00 N ATOM 0 H ARG A 17 -10.288 10.785 6.474 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.081 13.219 5.089 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.308 13.451 7.525 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.143 14.727 6.662 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.480 12.634 8.403 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.067 14.259 8.912 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.202 13.406 6.942 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.404 14.262 8.457 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.448 16.260 7.436 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.250 13.744 5.034 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.332 14.941 3.737 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.575 17.659 5.743 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.963 17.070 4.123 1.00 0.00 H new ATOM 226 N CYS A 18 -8.891 13.658 4.000 1.00 0.00 N ATOM 227 CA CYS A 18 -7.565 13.983 3.468 1.00 0.00 C ATOM 228 C CYS A 18 -7.078 15.351 3.937 1.00 0.00 C ATOM 229 O CYS A 18 -7.707 16.380 3.692 1.00 0.00 O ATOM 230 CB CYS A 18 -7.376 13.633 1.996 1.00 0.00 C ATOM 231 SG CYS A 18 -7.618 14.882 0.714 1.00 0.00 S ATOM 0 H CYS A 18 -9.667 14.141 3.548 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.852 13.296 3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.361 13.251 1.885 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.053 12.808 1.773 1.00 0.00 H new ATOM 236 N ILE A 19 -5.977 15.302 4.685 1.00 0.00 N ATOM 237 CA ILE A 19 -5.224 16.432 5.238 1.00 0.00 C ATOM 238 C ILE A 19 -3.772 16.126 4.917 1.00 0.00 C ATOM 239 O ILE A 19 -3.530 14.949 4.668 1.00 0.00 O ATOM 240 CB ILE A 19 -5.454 16.577 6.770 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.382 15.223 7.521 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.805 17.287 6.966 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.670 14.401 7.671 1.00 0.00 C ATOM 0 H ILE A 19 -5.556 14.409 4.940 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.543 17.382 4.810 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.651 17.170 7.208 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.648 14.599 7.011 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.995 15.418 8.521 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.002 17.407 8.031 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.773 18.267 6.490 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.598 16.690 6.516 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.454 13.483 8.218 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.412 14.984 8.217 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.060 14.152 6.684 1.00 0.00 H new ATOM 255 N GLN A 20 -2.939 17.155 4.957 1.00 0.00 N ATOM 256 CA GLN A 20 -1.528 17.086 4.668 1.00 0.00 C ATOM 257 C GLN A 20 -0.717 16.528 5.836 1.00 0.00 C ATOM 258 O GLN A 20 -1.103 16.807 6.979 1.00 0.00 O ATOM 259 CB GLN A 20 -1.030 18.499 4.298 1.00 0.00 C ATOM 260 CG GLN A 20 -0.773 19.443 5.487 1.00 0.00 C ATOM 261 CD GLN A 20 -2.011 19.954 6.212 1.00 0.00 C ATOM 262 OE1 GLN A 20 -2.383 21.114 6.087 1.00 0.00 O ATOM 263 NE2 GLN A 20 -2.606 19.157 7.071 1.00 0.00 N ATOM 0 H GLN A 20 -3.247 18.096 5.202 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.384 16.399 3.834 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.106 18.402 3.727 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.764 18.963 3.640 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.142 18.924 6.208 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.206 20.302 5.128 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.293 18.191 7.172 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.381 19.504 7.637 1.00 0.00 H new ATOM 272 N GLU A 21 0.425 15.931 5.480 1.00 0.00 N ATOM 273 CA GLU A 21 1.353 15.192 6.337 1.00 0.00 C ATOM 274 C GLU A 21 1.935 16.026 7.486 1.00 0.00 C ATOM 275 O GLU A 21 2.300 15.488 8.524 1.00 0.00 O ATOM 276 CB GLU A 21 2.437 14.589 5.416 1.00 0.00 C ATOM 277 CG GLU A 21 3.560 13.829 6.140 1.00 0.00 C ATOM 278 CD GLU A 21 4.118 12.668 5.300 1.00 0.00 C ATOM 279 OE1 GLU A 21 3.416 11.627 5.207 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.250 12.811 4.789 1.00 0.00 O ATOM 0 H GLU A 21 0.747 15.955 4.513 1.00 0.00 H new ATOM 0 HA GLU A 21 0.815 14.400 6.858 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.956 13.911 4.711 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.883 15.393 4.831 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.367 14.521 6.380 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.181 13.441 7.085 1.00 0.00 H new ATOM 287 N ARG A 22 1.865 17.364 7.426 1.00 0.00 N ATOM 288 CA ARG A 22 2.036 18.214 8.612 1.00 0.00 C ATOM 289 C ARG A 22 1.166 17.791 9.819 1.00 0.00 C ATOM 290 O ARG A 22 1.520 18.164 10.932 1.00 0.00 O ATOM 291 CB ARG A 22 1.961 19.703 8.213 1.00 0.00 C ATOM 292 CG ARG A 22 0.898 20.510 8.952 1.00 0.00 C ATOM 293 CD ARG A 22 0.830 21.980 8.521 1.00 0.00 C ATOM 294 NE ARG A 22 -0.005 22.202 7.325 1.00 0.00 N ATOM 295 CZ ARG A 22 0.186 23.054 6.326 1.00 0.00 C ATOM 296 NH1 ARG A 22 1.250 23.818 6.237 1.00 0.00 N ATOM 297 NH2 ARG A 22 -0.725 23.142 5.389 1.00 0.00 N ATOM 0 H ARG A 22 1.690 17.882 6.565 1.00 0.00 H new ATOM 0 HA ARG A 22 3.040 18.058 9.006 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.934 20.162 8.390 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.768 19.769 7.142 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.075 20.047 8.789 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.098 20.463 10.022 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.436 22.575 9.345 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.840 22.340 8.322 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.842 21.623 7.257 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.973 23.771 6.955 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.354 24.458 5.450 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.562 22.562 5.436 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.597 23.791 4.613 1.00 0.00 H new ATOM 311 N TRP A 23 0.071 17.028 9.628 1.00 0.00 N ATOM 312 CA TRP A 23 -0.825 16.584 10.709 1.00 0.00 C ATOM 313 C TRP A 23 -0.526 15.119 11.167 1.00 0.00 C ATOM 314 O TRP A 23 -1.040 14.548 12.140 1.00 0.00 O ATOM 315 CB TRP A 23 -2.284 16.854 10.253 1.00 0.00 C ATOM 316 CG TRP A 23 -2.769 18.290 10.178 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.980 19.360 10.363 1.00 0.00 C ATOM 318 CD2 TRP A 23 -4.112 18.866 10.010 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.686 20.538 10.299 1.00 0.00 N ATOM 320 CE2 TRP A 23 -4.020 20.292 10.098 1.00 0.00 C ATOM 321 CE3 TRP A 23 -5.408 18.354 9.813 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -5.128 21.146 10.003 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -6.540 19.194 9.755 1.00 0.00 C ATOM 324 CH2 TRP A 23 -6.405 20.588 9.838 1.00 0.00 C ATOM 0 H TRP A 23 -0.217 16.700 8.706 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.651 17.156 11.620 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.409 16.411 9.265 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.947 16.316 10.930 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.916 19.302 10.541 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.274 21.467 10.389 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.540 17.288 9.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.001 22.217 10.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.522 18.759 9.645 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.275 21.225 9.776 1.00 0.00 H new ATOM 335 N LYS A 24 0.417 14.433 10.482 1.00 0.00 N ATOM 336 CA LYS A 24 0.974 13.156 10.943 1.00 0.00 C ATOM 337 C LYS A 24 2.008 13.418 12.037 1.00 0.00 C ATOM 338 O LYS A 24 3.004 14.095 11.795 1.00 0.00 O ATOM 339 CB LYS A 24 1.633 12.424 9.763 1.00 0.00 C ATOM 340 CG LYS A 24 0.636 12.081 8.650 1.00 0.00 C ATOM 341 CD LYS A 24 1.336 11.504 7.405 1.00 0.00 C ATOM 342 CE LYS A 24 0.799 10.191 6.829 1.00 0.00 C ATOM 343 NZ LYS A 24 1.307 10.005 5.446 1.00 0.00 N ATOM 0 H LYS A 24 0.808 14.755 9.596 1.00 0.00 H new ATOM 0 HA LYS A 24 0.175 12.534 11.346 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.429 13.046 9.353 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.099 11.507 10.124 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.091 11.360 9.024 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.081 12.977 8.371 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.294 12.257 6.618 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.388 11.357 7.650 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.108 9.355 7.456 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.291 10.202 6.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.525 9.000 5.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.583 10.313 4.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.169 10.571 5.314 1.00 0.00 H new ATOM 357 N CYS A 25 1.779 12.839 13.216 1.00 0.00 N ATOM 358 CA CYS A 25 2.515 13.125 14.452 1.00 0.00 C ATOM 359 C CYS A 25 2.881 14.592 14.693 1.00 0.00 C ATOM 360 O CYS A 25 4.044 14.929 14.931 1.00 0.00 O ATOM 361 CB CYS A 25 3.691 12.185 14.696 1.00 0.00 C ATOM 362 SG CYS A 25 4.817 11.809 13.333 1.00 0.00 S ATOM 0 H CYS A 25 1.052 12.134 13.343 1.00 0.00 H new ATOM 0 HA CYS A 25 1.772 12.910 15.220 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.286 12.607 15.506 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.286 11.240 15.057 1.00 0.00 H new ATOM 367 N ASP A 26 1.870 15.451 14.744 1.00 0.00 N ATOM 368 CA ASP A 26 1.996 16.764 15.379 1.00 0.00 C ATOM 369 C ASP A 26 1.641 16.744 16.876 1.00 0.00 C ATOM 370 O ASP A 26 1.998 17.683 17.590 1.00 0.00 O ATOM 371 CB ASP A 26 1.077 17.767 14.669 1.00 0.00 C ATOM 372 CG ASP A 26 -0.351 17.246 14.694 1.00 0.00 C ATOM 373 OD1 ASP A 26 -0.587 16.329 13.882 1.00 0.00 O ATOM 374 OD2 ASP A 26 -1.110 17.708 15.577 1.00 0.00 O ATOM 0 H ASP A 26 0.947 15.263 14.352 1.00 0.00 H new ATOM 0 HA ASP A 26 3.042 17.057 15.292 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.131 18.738 15.161 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.405 17.913 13.640 1.00 0.00 H new ATOM 379 N GLY A 27 0.953 15.700 17.359 1.00 0.00 N ATOM 380 CA GLY A 27 0.369 15.633 18.694 1.00 0.00 C ATOM 381 C GLY A 27 -1.164 15.738 18.779 1.00 0.00 C ATOM 382 O GLY A 27 -1.662 15.427 19.861 1.00 0.00 O ATOM 0 H GLY A 27 0.786 14.857 16.810 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.672 14.692 19.152 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.800 16.434 19.295 1.00 0.00 H new ATOM 386 N ASP A 28 -1.922 16.131 17.732 1.00 0.00 N ATOM 387 CA ASP A 28 -3.386 16.297 17.840 1.00 0.00 C ATOM 388 C ASP A 28 -4.277 15.417 16.929 1.00 0.00 C ATOM 389 O ASP A 28 -4.068 15.018 15.775 1.00 0.00 O ATOM 390 CB ASP A 28 -3.789 17.786 17.782 1.00 0.00 C ATOM 391 CG ASP A 28 -5.173 18.101 18.391 1.00 0.00 C ATOM 392 OD1 ASP A 28 -5.745 17.236 19.110 1.00 0.00 O ATOM 393 OD2 ASP A 28 -5.658 19.227 18.149 1.00 0.00 O ATOM 0 H ASP A 28 -1.545 16.338 16.807 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.605 15.895 18.829 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.034 18.374 18.304 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.782 18.111 16.741 1.00 0.00 H new ATOM 398 N ASN A 29 -5.438 15.089 17.507 1.00 0.00 N ATOM 399 CA ASN A 29 -6.583 14.405 16.909 1.00 0.00 C ATOM 400 C ASN A 29 -7.257 15.276 15.830 1.00 0.00 C ATOM 401 O ASN A 29 -8.474 15.476 15.814 1.00 0.00 O ATOM 402 CB ASN A 29 -7.606 13.947 17.977 1.00 0.00 C ATOM 403 CG ASN A 29 -7.141 13.865 19.431 1.00 0.00 C ATOM 404 OD1 ASN A 29 -7.108 12.790 20.013 1.00 0.00 O ATOM 405 ND2 ASN A 29 -6.801 14.957 20.096 1.00 0.00 N ATOM 0 H ASN A 29 -5.612 15.315 18.486 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.200 13.508 16.423 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.457 14.627 17.937 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.971 12.962 17.688 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.519 14.891 21.074 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.821 15.864 19.631 1.00 0.00 H new ATOM 412 N ASP A 30 -6.468 15.753 14.876 1.00 0.00 N ATOM 413 CA ASP A 30 -6.887 16.461 13.682 1.00 0.00 C ATOM 414 C ASP A 30 -7.977 15.656 12.944 1.00 0.00 C ATOM 415 O ASP A 30 -8.929 16.204 12.386 1.00 0.00 O ATOM 416 CB ASP A 30 -5.600 16.697 12.875 1.00 0.00 C ATOM 417 CG ASP A 30 -5.208 15.524 11.973 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.950 15.323 10.980 1.00 0.00 O ATOM 419 OD2 ASP A 30 -4.187 14.843 12.219 1.00 0.00 O ATOM 0 H ASP A 30 -5.455 15.647 14.922 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.358 17.423 13.884 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.727 17.588 12.260 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.782 16.900 13.566 1.00 0.00 H new ATOM 424 N CYS A 31 -7.859 14.331 13.066 1.00 0.00 N ATOM 425 CA CYS A 31 -8.736 13.316 12.537 1.00 0.00 C ATOM 426 C CYS A 31 -10.028 13.063 13.333 1.00 0.00 C ATOM 427 O CYS A 31 -10.922 12.395 12.819 1.00 0.00 O ATOM 428 CB CYS A 31 -7.850 12.071 12.399 1.00 0.00 C ATOM 429 SG CYS A 31 -8.569 10.540 11.788 1.00 0.00 S ATOM 0 H CYS A 31 -7.080 13.921 13.581 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.151 13.642 11.584 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.022 12.330 11.739 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.423 11.863 13.380 1.00 0.00 H new ATOM 434 N LEU A 32 -10.160 13.561 14.570 1.00 0.00 N ATOM 435 CA LEU A 32 -11.240 13.281 15.540 1.00 0.00 C ATOM 436 C LEU A 32 -11.336 11.808 15.999 1.00 0.00 C ATOM 437 O LEU A 32 -11.624 11.547 17.163 1.00 0.00 O ATOM 438 CB LEU A 32 -12.575 13.907 15.053 1.00 0.00 C ATOM 439 CG LEU A 32 -13.665 12.967 14.482 1.00 0.00 C ATOM 440 CD1 LEU A 32 -14.578 12.381 15.566 1.00 0.00 C ATOM 441 CD2 LEU A 32 -14.564 13.754 13.522 1.00 0.00 C ATOM 0 H LEU A 32 -9.473 14.213 14.949 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.975 13.780 16.472 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -13.012 14.451 15.891 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -12.336 14.643 14.285 1.00 0.00 H new ATOM 0 HG LEU A 32 -13.138 12.152 13.986 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -15.321 11.731 15.104 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.981 11.804 16.272 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -15.082 13.191 16.094 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.332 13.094 13.119 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.037 14.576 14.059 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.963 14.152 12.705 1.00 0.00 H new ATOM 453 N ASP A 33 -11.034 10.858 15.111 1.00 0.00 N ATOM 454 CA ASP A 33 -10.880 9.418 15.342 1.00 0.00 C ATOM 455 C ASP A 33 -9.569 9.123 16.083 1.00 0.00 C ATOM 456 O ASP A 33 -9.450 8.083 16.724 1.00 0.00 O ATOM 457 CB ASP A 33 -10.962 8.729 13.959 1.00 0.00 C ATOM 458 CG ASP A 33 -10.071 7.501 13.732 1.00 0.00 C ATOM 459 OD1 ASP A 33 -8.922 7.702 13.265 1.00 0.00 O ATOM 460 OD2 ASP A 33 -10.583 6.376 13.912 1.00 0.00 O ATOM 0 H ASP A 33 -10.878 11.095 14.131 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.668 9.028 15.986 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.997 8.431 13.791 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.716 9.470 13.198 1.00 0.00 H new ATOM 465 N ASN A 34 -8.625 10.072 16.021 1.00 0.00 N ATOM 466 CA ASN A 34 -7.211 9.909 16.324 1.00 0.00 C ATOM 467 C ASN A 34 -6.641 8.719 15.545 1.00 0.00 C ATOM 468 O ASN A 34 -6.513 7.611 16.069 1.00 0.00 O ATOM 469 CB ASN A 34 -7.004 9.858 17.851 1.00 0.00 C ATOM 470 CG ASN A 34 -5.549 10.034 18.259 1.00 0.00 C ATOM 471 OD1 ASN A 34 -4.646 9.373 17.777 1.00 0.00 O ATOM 472 ND2 ASN A 34 -5.266 10.941 19.169 1.00 0.00 N ATOM 0 H ASN A 34 -8.849 11.027 15.741 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.636 10.771 15.986 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.604 10.638 18.320 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.369 8.904 18.230 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.300 11.084 19.463 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -6.013 11.501 19.580 1.00 0.00 H new ATOM 479 N SER A 35 -6.316 8.969 14.269 1.00 0.00 N ATOM 480 CA SER A 35 -5.546 8.030 13.478 1.00 0.00 C ATOM 481 C SER A 35 -4.102 8.351 13.794 1.00 0.00 C ATOM 482 O SER A 35 -3.623 7.734 14.734 1.00 0.00 O ATOM 483 CB SER A 35 -5.928 8.112 11.994 1.00 0.00 C ATOM 484 OG SER A 35 -7.147 7.456 11.673 1.00 0.00 O ATOM 0 H SER A 35 -6.581 9.819 13.772 1.00 0.00 H new ATOM 0 HA SER A 35 -5.745 6.986 13.721 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.005 9.161 11.707 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.126 7.677 11.398 1.00 0.00 H new ATOM 0 HG SER A 35 -7.882 7.868 12.174 1.00 0.00 H new ATOM 490 N ASP A 36 -3.607 9.375 13.107 1.00 0.00 N ATOM 491 CA ASP A 36 -2.362 10.094 13.095 1.00 0.00 C ATOM 492 C ASP A 36 -1.538 9.830 14.340 1.00 0.00 C ATOM 493 O ASP A 36 -0.507 9.157 14.431 1.00 0.00 O ATOM 494 CB ASP A 36 -2.687 11.616 12.858 1.00 0.00 C ATOM 495 CG ASP A 36 -4.078 12.193 13.336 1.00 0.00 C ATOM 496 OD1 ASP A 36 -5.091 11.445 13.283 1.00 0.00 O ATOM 497 OD2 ASP A 36 -4.202 13.365 13.752 1.00 0.00 O ATOM 0 H ASP A 36 -4.215 9.793 12.402 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.728 9.743 12.281 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.906 12.198 13.347 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.604 11.806 11.788 1.00 0.00 H new ATOM 502 N GLU A 37 -2.048 10.394 15.419 1.00 0.00 N ATOM 503 CA GLU A 37 -1.335 10.497 16.685 1.00 0.00 C ATOM 504 C GLU A 37 -1.244 9.191 17.466 1.00 0.00 C ATOM 505 O GLU A 37 -0.647 9.168 18.546 1.00 0.00 O ATOM 506 CB GLU A 37 -1.972 11.617 17.501 1.00 0.00 C ATOM 507 CG GLU A 37 -2.128 12.867 16.631 1.00 0.00 C ATOM 508 CD GLU A 37 -0.778 13.432 16.147 1.00 0.00 C ATOM 509 OE1 GLU A 37 0.242 13.096 16.799 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.698 14.230 15.184 1.00 0.00 O ATOM 0 H GLU A 37 -2.983 10.800 15.444 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.294 10.734 16.466 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.945 11.299 17.875 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.355 11.842 18.371 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.747 12.627 15.766 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.655 13.634 17.197 1.00 0.00 H new ATOM 517 N ALA A 38 -1.778 8.095 16.922 1.00 0.00 N ATOM 518 CA ALA A 38 -1.594 6.752 17.433 1.00 0.00 C ATOM 519 C ALA A 38 -0.615 6.025 16.494 1.00 0.00 C ATOM 520 O ALA A 38 -0.901 6.065 15.291 1.00 0.00 O ATOM 521 CB ALA A 38 -2.965 6.067 17.425 1.00 0.00 C ATOM 0 H ALA A 38 -2.366 8.128 16.089 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.191 6.744 18.446 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.866 5.050 17.805 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.654 6.625 18.059 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.351 6.038 16.406 1.00 0.00 H new ATOM 527 N PRO A 39 0.431 5.346 17.026 1.00 0.00 N ATOM 528 CA PRO A 39 1.594 4.811 16.297 1.00 0.00 C ATOM 529 C PRO A 39 1.277 3.619 15.378 1.00 0.00 C ATOM 530 O PRO A 39 2.163 2.875 14.968 1.00 0.00 O ATOM 531 CB PRO A 39 2.627 4.478 17.381 1.00 0.00 C ATOM 532 CG PRO A 39 1.762 4.108 18.580 1.00 0.00 C ATOM 533 CD PRO A 39 0.598 5.085 18.453 1.00 0.00 C ATOM 0 HA PRO A 39 1.972 5.548 15.589 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.275 3.654 17.081 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.273 5.329 17.597 1.00 0.00 H new ATOM 0 HG2 PRO A 39 1.429 3.071 18.537 1.00 0.00 H new ATOM 0 HG3 PRO A 39 2.297 4.232 19.522 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.312 4.662 18.879 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.805 6.008 18.995 1.00 0.00 H new ATOM 541 N ALA A 40 0.001 3.473 15.029 1.00 0.00 N ATOM 542 CA ALA A 40 -0.443 2.805 13.808 1.00 0.00 C ATOM 543 C ALA A 40 -0.123 3.670 12.572 1.00 0.00 C ATOM 544 O ALA A 40 0.042 3.142 11.474 1.00 0.00 O ATOM 545 CB ALA A 40 -1.948 2.539 13.917 1.00 0.00 C ATOM 0 H ALA A 40 -0.769 3.823 15.599 1.00 0.00 H new ATOM 0 HA ALA A 40 0.085 1.859 13.690 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.296 2.040 13.012 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.143 1.903 14.780 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.477 3.485 14.036 1.00 0.00 H new ATOM 551 N LEU A 41 0.018 4.988 12.777 1.00 0.00 N ATOM 552 CA LEU A 41 0.497 5.965 11.811 1.00 0.00 C ATOM 553 C LEU A 41 1.779 6.572 12.356 1.00 0.00 C ATOM 554 O LEU A 41 2.861 6.127 11.976 1.00 0.00 O ATOM 555 CB LEU A 41 -0.594 7.007 11.506 1.00 0.00 C ATOM 556 CG LEU A 41 -0.227 7.861 10.277 1.00 0.00 C ATOM 557 CD1 LEU A 41 -1.475 8.389 9.570 1.00 0.00 C ATOM 558 CD2 LEU A 41 0.688 9.045 10.580 1.00 0.00 C ATOM 0 H LEU A 41 -0.214 5.416 13.673 1.00 0.00 H new ATOM 0 HA LEU A 41 0.723 5.495 10.854 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.543 6.501 11.329 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.734 7.654 12.372 1.00 0.00 H new ATOM 0 HG LEU A 41 0.323 7.176 9.632 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.179 8.987 8.708 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.087 7.551 9.237 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.050 9.007 10.260 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.895 9.590 9.659 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.200 9.709 11.293 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.624 8.682 11.005 1.00 0.00 H new ATOM 570 N CYS A 42 1.682 7.556 13.259 1.00 0.00 N ATOM 571 CA CYS A 42 2.864 8.045 13.979 1.00 0.00 C ATOM 572 C CYS A 42 2.505 8.380 15.443 1.00 0.00 C ATOM 573 O CYS A 42 1.430 8.034 15.906 1.00 0.00 O ATOM 574 CB CYS A 42 3.430 9.227 13.182 1.00 0.00 C ATOM 575 SG CYS A 42 5.071 9.828 13.656 1.00 0.00 S ATOM 0 H CYS A 42 0.810 8.024 13.506 1.00 0.00 H new ATOM 0 HA CYS A 42 3.641 7.284 14.051 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.465 8.941 12.131 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.729 10.057 13.264 1.00 0.00 H new ATOM 580 N HIS A 43 3.398 8.998 16.218 1.00 0.00 N ATOM 581 CA HIS A 43 3.075 9.566 17.532 1.00 0.00 C ATOM 582 C HIS A 43 4.244 10.440 17.998 1.00 0.00 C ATOM 583 O HIS A 43 5.371 9.952 18.099 1.00 0.00 O ATOM 584 CB HIS A 43 2.835 8.422 18.544 1.00 0.00 C ATOM 585 CG HIS A 43 2.554 8.945 19.926 1.00 0.00 C ATOM 586 ND1 HIS A 43 1.363 9.485 20.345 1.00 0.00 N ATOM 587 CD2 HIS A 43 3.448 9.057 20.955 1.00 0.00 C ATOM 588 CE1 HIS A 43 1.535 9.925 21.602 1.00 0.00 C ATOM 589 NE2 HIS A 43 2.792 9.686 22.015 1.00 0.00 N ATOM 0 H HIS A 43 4.375 9.120 15.951 1.00 0.00 H new ATOM 0 HA HIS A 43 2.172 10.173 17.463 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.996 7.811 18.209 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.710 7.773 18.573 1.00 0.00 H new ATOM 0 HD1 HIS A 43 0.503 9.542 19.800 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.474 8.720 20.949 1.00 0.00 H new ATOM 0 HE1 HIS A 43 0.771 10.403 22.197 1.00 0.00 H new ATOM 597 N GLN A 44 3.999 11.727 18.274 1.00 0.00 N ATOM 598 CA GLN A 44 5.058 12.660 18.677 1.00 0.00 C ATOM 599 C GLN A 44 5.451 12.479 20.161 1.00 0.00 C ATOM 600 O GLN A 44 5.194 13.329 21.012 1.00 0.00 O ATOM 601 CB GLN A 44 4.684 14.107 18.279 1.00 0.00 C ATOM 602 CG GLN A 44 5.837 14.823 17.553 1.00 0.00 C ATOM 603 CD GLN A 44 7.104 14.987 18.391 1.00 0.00 C ATOM 604 OE1 GLN A 44 7.775 14.031 18.754 1.00 0.00 O ATOM 605 NE2 GLN A 44 7.507 16.205 18.699 1.00 0.00 N ATOM 0 H GLN A 44 3.071 12.147 18.225 1.00 0.00 H new ATOM 0 HA GLN A 44 5.969 12.425 18.127 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.805 14.090 17.634 1.00 0.00 H new ATOM 0 HB3 GLN A 44 4.413 14.670 19.172 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.083 14.266 16.649 1.00 0.00 H new ATOM 0 HG3 GLN A 44 5.495 15.808 17.237 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.959 17.013 18.404 1.00 0.00 H new ATOM 0 HE22 GLN A 44 8.366 16.338 19.232 1.00 0.00 H new ATOM 614 N HIS A 45 6.086 11.338 20.465 1.00 0.00 N ATOM 615 CA HIS A 45 6.565 10.920 21.789 1.00 0.00 C ATOM 616 C HIS A 45 5.548 11.222 22.904 1.00 0.00 C ATOM 617 O HIS A 45 5.621 10.641 23.991 1.00 0.00 O ATOM 618 CB HIS A 45 7.950 11.553 22.040 1.00 0.00 C ATOM 619 CG HIS A 45 8.776 10.899 23.127 1.00 0.00 C ATOM 620 ND1 HIS A 45 8.301 10.324 24.283 1.00 0.00 N ATOM 621 CD2 HIS A 45 10.140 10.784 23.146 1.00 0.00 C ATOM 622 CE1 HIS A 45 9.354 9.866 24.982 1.00 0.00 C ATOM 623 NE2 HIS A 45 10.496 10.124 24.328 1.00 0.00 N ATOM 0 H HIS A 45 6.291 10.641 19.749 1.00 0.00 H new ATOM 0 HA HIS A 45 6.674 9.836 21.806 1.00 0.00 H new ATOM 0 HB2 HIS A 45 8.517 11.525 21.110 1.00 0.00 H new ATOM 0 HB3 HIS A 45 7.810 12.603 22.296 1.00 0.00 H new ATOM 0 HD1 HIS A 45 7.322 10.257 24.561 1.00 0.00 H new ATOM 0 HD2 HIS A 45 10.820 11.139 22.385 1.00 0.00 H new ATOM 0 HE1 HIS A 45 9.289 9.362 25.935 1.00 0.00 H new TER 631 HIS A 45 HETATM 632 CA CA A 46 -2.548 15.051 13.929 1.00 0.00 CA