USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 355 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 3 ASN : amide:sc= -2.11 K(o=-3.3,f=-2.4!) USER MOD Set 1.2: A 4 GLN : amide:sc= -1.21 K(o=-3.3,f=-4!) USER MOD Single : A 5 HIS : no HD1:sc= 0.288 K(o=0.29,f=-2.3!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -130:sc= -2.9! USER MOD Single : A 27 THR OG1 : rot 170:sc= -0.188 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= -0.0399 X(o=-0.04,f=-0.04) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.443 USER MOD Single : A 38 SER OG : rot 180:sc= 0.607 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 ASN : amide:sc= -1.31 K(o=-1.3,f=-3.5!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=-0.0035) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 8.044 4.981 -4.111 1.00 0.00 N ATOM 24 CA VAL A 2 7.947 5.814 -2.880 1.00 0.00 C ATOM 25 C VAL A 2 8.251 7.273 -3.223 1.00 0.00 C ATOM 26 O VAL A 2 8.290 7.654 -4.376 1.00 0.00 O ATOM 27 CB VAL A 2 8.955 5.309 -1.848 1.00 0.00 C ATOM 28 CG1 VAL A 2 8.768 3.804 -1.655 1.00 0.00 C ATOM 29 CG2 VAL A 2 10.377 5.585 -2.344 1.00 0.00 C ATOM 0 HA VAL A 2 6.939 5.744 -2.470 1.00 0.00 H new ATOM 0 HB VAL A 2 8.795 5.823 -0.900 1.00 0.00 H new ATOM 0 HG11 VAL A 2 9.485 3.440 -0.920 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.755 3.605 -1.304 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.930 3.293 -2.604 1.00 0.00 H new ATOM 0 HG21 VAL A 2 11.095 5.225 -1.608 1.00 0.00 H new ATOM 0 HG22 VAL A 2 10.538 5.070 -3.291 1.00 0.00 H new ATOM 0 HG23 VAL A 2 10.511 6.657 -2.487 1.00 0.00 H new ATOM 39 N ASN A 3 8.462 8.095 -2.228 1.00 0.00 N ATOM 40 CA ASN A 3 8.764 9.532 -2.490 1.00 0.00 C ATOM 41 C ASN A 3 7.494 10.242 -2.989 1.00 0.00 C ATOM 42 O ASN A 3 7.509 11.423 -3.277 1.00 0.00 O ATOM 43 CB ASN A 3 9.908 9.622 -3.524 1.00 0.00 C ATOM 44 CG ASN A 3 9.597 10.648 -4.624 1.00 0.00 C ATOM 45 OD1 ASN A 3 9.143 10.290 -5.692 1.00 0.00 O ATOM 46 ND2 ASN A 3 9.826 11.913 -4.404 1.00 0.00 N ATOM 0 H ASN A 3 8.438 7.831 -1.243 1.00 0.00 H new ATOM 0 HA ASN A 3 9.086 10.028 -1.574 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.834 9.898 -3.020 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.070 8.643 -3.974 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.624 12.601 -5.129 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.207 12.214 -3.507 1.00 0.00 H new ATOM 53 N GLN A 4 6.399 9.537 -3.089 1.00 0.00 N ATOM 54 CA GLN A 4 5.140 10.177 -3.563 1.00 0.00 C ATOM 55 C GLN A 4 3.944 9.314 -3.154 1.00 0.00 C ATOM 56 O GLN A 4 4.100 8.241 -2.604 1.00 0.00 O ATOM 57 CB GLN A 4 5.182 10.308 -5.085 1.00 0.00 C ATOM 58 CG GLN A 4 5.101 11.787 -5.467 1.00 0.00 C ATOM 59 CD GLN A 4 6.119 12.086 -6.570 1.00 0.00 C ATOM 60 OE1 GLN A 4 7.260 11.678 -6.486 1.00 0.00 O ATOM 61 NE2 GLN A 4 5.752 12.788 -7.606 1.00 0.00 N ATOM 0 H GLN A 4 6.323 8.545 -2.863 1.00 0.00 H new ATOM 0 HA GLN A 4 5.041 11.166 -3.116 1.00 0.00 H new ATOM 0 HB2 GLN A 4 6.101 9.870 -5.474 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.353 9.759 -5.532 1.00 0.00 H new ATOM 0 HG2 GLN A 4 4.095 12.030 -5.810 1.00 0.00 H new ATOM 0 HG3 GLN A 4 5.300 12.410 -4.595 1.00 0.00 H new ATOM 0 HE21 GLN A 4 4.794 13.131 -7.676 1.00 0.00 H new ATOM 0 HE22 GLN A 4 6.423 12.994 -8.346 1.00 0.00 H new ATOM 70 N HIS A 5 2.751 9.759 -3.437 1.00 0.00 N ATOM 71 CA HIS A 5 1.553 8.940 -3.076 1.00 0.00 C ATOM 72 C HIS A 5 1.326 7.914 -4.186 1.00 0.00 C ATOM 73 O HIS A 5 1.977 7.951 -5.210 1.00 0.00 O ATOM 74 CB HIS A 5 0.291 9.812 -2.924 1.00 0.00 C ATOM 75 CG HIS A 5 0.586 11.253 -3.245 1.00 0.00 C ATOM 76 ND1 HIS A 5 0.851 11.662 -4.535 1.00 0.00 N ATOM 77 CD2 HIS A 5 0.648 12.361 -2.443 1.00 0.00 C ATOM 78 CE1 HIS A 5 1.063 12.985 -4.483 1.00 0.00 C ATOM 79 NE2 HIS A 5 0.949 13.456 -3.224 1.00 0.00 N ATOM 0 H HIS A 5 2.551 10.646 -3.899 1.00 0.00 H new ATOM 0 HA HIS A 5 1.736 8.453 -2.118 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.492 9.442 -3.585 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -0.089 9.733 -1.905 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.488 12.375 -1.375 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.296 13.597 -5.342 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.062 14.421 -2.915 1.00 0.00 H new ATOM 87 N LEU A 6 0.420 6.992 -4.002 1.00 0.00 N ATOM 88 CA LEU A 6 0.190 5.979 -5.073 1.00 0.00 C ATOM 89 C LEU A 6 -1.306 5.721 -5.240 1.00 0.00 C ATOM 90 O LEU A 6 -1.811 5.607 -6.341 1.00 0.00 O ATOM 91 CB LEU A 6 0.893 4.662 -4.716 1.00 0.00 C ATOM 92 CG LEU A 6 1.982 4.906 -3.669 1.00 0.00 C ATOM 93 CD1 LEU A 6 2.510 3.562 -3.166 1.00 0.00 C ATOM 94 CD2 LEU A 6 3.128 5.700 -4.299 1.00 0.00 C ATOM 0 H LEU A 6 -0.163 6.896 -3.170 1.00 0.00 H new ATOM 0 HA LEU A 6 0.598 6.365 -6.007 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.166 3.946 -4.333 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.332 4.222 -5.611 1.00 0.00 H new ATOM 0 HG LEU A 6 1.566 5.471 -2.835 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.286 3.732 -2.420 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.694 2.995 -2.718 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.927 2.999 -4.001 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.904 5.874 -3.553 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.546 5.136 -5.133 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.752 6.657 -4.661 1.00 0.00 H new ATOM 106 N CYS A 7 -2.014 5.619 -4.158 1.00 0.00 N ATOM 107 CA CYS A 7 -3.478 5.358 -4.243 1.00 0.00 C ATOM 108 C CYS A 7 -3.719 4.028 -4.967 1.00 0.00 C ATOM 109 O CYS A 7 -2.964 3.653 -5.841 1.00 0.00 O ATOM 110 CB CYS A 7 -4.157 6.491 -5.015 1.00 0.00 C ATOM 111 SG CYS A 7 -5.585 7.088 -4.077 1.00 0.00 S ATOM 0 H CYS A 7 -1.644 5.705 -3.211 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.896 5.305 -3.238 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.452 7.305 -5.182 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.475 6.138 -5.996 1.00 0.00 H new ATOM 116 N GLY A 8 -4.764 3.326 -4.584 1.00 0.00 N ATOM 117 CA GLY A 8 -5.115 1.999 -5.203 1.00 0.00 C ATOM 118 C GLY A 8 -4.298 1.724 -6.467 1.00 0.00 C ATOM 119 O GLY A 8 -3.251 1.122 -6.404 1.00 0.00 O ATOM 0 H GLY A 8 -5.405 3.625 -3.849 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.941 1.203 -4.478 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.177 1.982 -5.447 1.00 0.00 H new ATOM 123 N SER A 9 -4.782 2.153 -7.606 1.00 0.00 N ATOM 124 CA SER A 9 -4.057 1.922 -8.898 1.00 0.00 C ATOM 125 C SER A 9 -2.552 1.748 -8.658 1.00 0.00 C ATOM 126 O SER A 9 -1.969 0.749 -9.033 1.00 0.00 O ATOM 127 CB SER A 9 -4.293 3.117 -9.823 1.00 0.00 C ATOM 128 OG SER A 9 -4.486 2.654 -11.153 1.00 0.00 O ATOM 0 H SER A 9 -5.662 2.661 -7.699 1.00 0.00 H new ATOM 0 HA SER A 9 -4.438 1.010 -9.357 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.166 3.680 -9.492 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.441 3.796 -9.783 1.00 0.00 H new ATOM 0 HG SER A 9 -4.639 3.419 -11.747 1.00 0.00 H new ATOM 134 N ASP A 10 -1.918 2.698 -8.025 1.00 0.00 N ATOM 135 CA ASP A 10 -0.456 2.558 -7.764 1.00 0.00 C ATOM 136 C ASP A 10 -0.245 1.818 -6.440 1.00 0.00 C ATOM 137 O ASP A 10 0.716 1.094 -6.270 1.00 0.00 O ATOM 138 CB ASP A 10 0.191 3.939 -7.684 1.00 0.00 C ATOM 139 CG ASP A 10 -0.211 4.767 -8.905 1.00 0.00 C ATOM 140 OD1 ASP A 10 -1.402 4.914 -9.131 1.00 0.00 O ATOM 141 OD2 ASP A 10 0.677 5.240 -9.593 1.00 0.00 O ATOM 0 H ASP A 10 -2.344 3.558 -7.680 1.00 0.00 H new ATOM 0 HA ASP A 10 0.002 1.994 -8.576 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -0.121 4.445 -6.770 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.276 3.841 -7.640 1.00 0.00 H new ATOM 146 N LEU A 11 -1.138 1.990 -5.505 1.00 0.00 N ATOM 147 CA LEU A 11 -0.995 1.292 -4.196 1.00 0.00 C ATOM 148 C LEU A 11 -1.196 -0.208 -4.402 1.00 0.00 C ATOM 149 O LEU A 11 -0.413 -1.021 -3.954 1.00 0.00 O ATOM 150 CB LEU A 11 -2.058 1.808 -3.223 1.00 0.00 C ATOM 151 CG LEU A 11 -1.466 2.926 -2.364 1.00 0.00 C ATOM 152 CD1 LEU A 11 -2.538 3.468 -1.420 1.00 0.00 C ATOM 153 CD2 LEU A 11 -0.303 2.372 -1.543 1.00 0.00 C ATOM 0 H LEU A 11 -1.962 2.585 -5.591 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.002 1.482 -3.789 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.922 2.178 -3.775 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.410 0.995 -2.588 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.110 3.729 -3.009 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.115 4.265 -0.808 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.371 3.861 -2.003 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.894 2.665 -0.774 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.121 3.167 -0.930 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.662 1.569 -0.899 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.463 1.984 -2.214 1.00 0.00 H new ATOM 165 N VAL A 12 -2.247 -0.574 -5.079 1.00 0.00 N ATOM 166 CA VAL A 12 -2.525 -2.012 -5.324 1.00 0.00 C ATOM 167 C VAL A 12 -1.467 -2.577 -6.282 1.00 0.00 C ATOM 168 O VAL A 12 -1.172 -3.755 -6.264 1.00 0.00 O ATOM 169 CB VAL A 12 -3.954 -2.138 -5.896 1.00 0.00 C ATOM 170 CG1 VAL A 12 -3.984 -3.004 -7.158 1.00 0.00 C ATOM 171 CG2 VAL A 12 -4.859 -2.767 -4.837 1.00 0.00 C ATOM 0 H VAL A 12 -2.931 0.070 -5.476 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.471 -2.589 -4.401 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.303 -1.140 -6.162 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.006 -3.069 -7.531 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.347 -2.557 -7.921 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.620 -4.004 -6.922 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.871 -2.860 -5.232 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.480 -3.755 -4.574 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.873 -2.136 -3.949 1.00 0.00 H new ATOM 181 N GLU A 13 -0.883 -1.748 -7.106 1.00 0.00 N ATOM 182 CA GLU A 13 0.163 -2.253 -8.043 1.00 0.00 C ATOM 183 C GLU A 13 1.399 -2.650 -7.233 1.00 0.00 C ATOM 184 O GLU A 13 2.016 -3.666 -7.478 1.00 0.00 O ATOM 185 CB GLU A 13 0.537 -1.156 -9.042 1.00 0.00 C ATOM 186 CG GLU A 13 0.578 -1.743 -10.454 1.00 0.00 C ATOM 187 CD GLU A 13 -0.406 -0.988 -11.350 1.00 0.00 C ATOM 188 OE1 GLU A 13 -1.467 -0.634 -10.862 1.00 0.00 O ATOM 189 OE2 GLU A 13 -0.082 -0.777 -12.506 1.00 0.00 O ATOM 0 H GLU A 13 -1.083 -0.750 -7.171 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.218 -3.116 -8.590 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.189 -0.344 -8.995 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.507 -0.731 -8.785 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.587 -1.669 -10.861 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.322 -2.802 -10.426 1.00 0.00 H new ATOM 196 N ALA A 14 1.752 -1.858 -6.258 1.00 0.00 N ATOM 197 CA ALA A 14 2.929 -2.184 -5.416 1.00 0.00 C ATOM 198 C ALA A 14 2.504 -3.237 -4.401 1.00 0.00 C ATOM 199 O ALA A 14 3.130 -4.255 -4.287 1.00 0.00 O ATOM 200 CB ALA A 14 3.426 -0.928 -4.696 1.00 0.00 C ATOM 0 H ALA A 14 1.270 -0.994 -6.010 1.00 0.00 H new ATOM 0 HA ALA A 14 3.742 -2.563 -6.035 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.290 -1.179 -4.081 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.711 -0.176 -5.432 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.632 -0.534 -4.062 1.00 0.00 H new ATOM 206 N LEU A 15 1.423 -3.012 -3.687 1.00 0.00 N ATOM 207 CA LEU A 15 0.943 -4.036 -2.706 1.00 0.00 C ATOM 208 C LEU A 15 1.162 -5.417 -3.321 1.00 0.00 C ATOM 209 O LEU A 15 1.445 -6.386 -2.642 1.00 0.00 O ATOM 210 CB LEU A 15 -0.548 -3.818 -2.431 1.00 0.00 C ATOM 211 CG LEU A 15 -0.712 -2.924 -1.199 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.659 -1.768 -1.526 1.00 0.00 C ATOM 213 CD2 LEU A 15 -1.291 -3.746 -0.046 1.00 0.00 C ATOM 0 H LEU A 15 0.856 -2.166 -3.742 1.00 0.00 H new ATOM 0 HA LEU A 15 1.488 -3.953 -1.766 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.025 -3.356 -3.295 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.043 -4.775 -2.268 1.00 0.00 H new ATOM 0 HG LEU A 15 0.260 -2.525 -0.910 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.775 -1.133 -0.648 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.247 -1.181 -2.347 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.631 -2.165 -1.817 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.408 -3.110 0.831 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.262 -4.146 -0.336 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.616 -4.568 0.190 1.00 0.00 H new ATOM 225 N TYR A 16 1.077 -5.488 -4.623 1.00 0.00 N ATOM 226 CA TYR A 16 1.326 -6.765 -5.331 1.00 0.00 C ATOM 227 C TYR A 16 2.845 -6.991 -5.356 1.00 0.00 C ATOM 228 O TYR A 16 3.337 -8.017 -4.925 1.00 0.00 O ATOM 229 CB TYR A 16 0.754 -6.653 -6.758 1.00 0.00 C ATOM 230 CG TYR A 16 1.670 -7.311 -7.769 1.00 0.00 C ATOM 231 CD1 TYR A 16 1.592 -8.691 -7.987 1.00 0.00 C ATOM 232 CD2 TYR A 16 2.592 -6.537 -8.489 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.436 -9.302 -8.923 1.00 0.00 C ATOM 234 CE2 TYR A 16 3.435 -7.148 -9.428 1.00 0.00 C ATOM 235 CZ TYR A 16 3.357 -8.531 -9.645 1.00 0.00 C ATOM 236 OH TYR A 16 4.187 -9.132 -10.568 1.00 0.00 O ATOM 0 H TYR A 16 0.842 -4.702 -5.229 1.00 0.00 H new ATOM 0 HA TYR A 16 0.845 -7.608 -4.835 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.230 -7.121 -6.796 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.618 -5.603 -7.016 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.880 -9.285 -7.433 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.652 -5.472 -8.320 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.377 -10.368 -9.088 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.145 -6.553 -9.984 1.00 0.00 H new ATOM 0 HH TYR A 16 4.763 -8.455 -10.980 1.00 0.00 H new ATOM 246 N LEU A 17 3.594 -6.026 -5.837 1.00 0.00 N ATOM 247 CA LEU A 17 5.082 -6.188 -5.865 1.00 0.00 C ATOM 248 C LEU A 17 5.616 -6.111 -4.433 1.00 0.00 C ATOM 249 O LEU A 17 6.727 -6.508 -4.143 1.00 0.00 O ATOM 250 CB LEU A 17 5.710 -5.072 -6.705 1.00 0.00 C ATOM 251 CG LEU A 17 7.156 -5.441 -7.039 1.00 0.00 C ATOM 252 CD1 LEU A 17 7.260 -5.810 -8.519 1.00 0.00 C ATOM 253 CD2 LEU A 17 8.066 -4.244 -6.752 1.00 0.00 C ATOM 0 H LEU A 17 3.243 -5.143 -6.207 1.00 0.00 H new ATOM 0 HA LEU A 17 5.337 -7.152 -6.306 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.139 -4.927 -7.622 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.680 -4.130 -6.158 1.00 0.00 H new ATOM 0 HG LEU A 17 7.463 -6.290 -6.429 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.291 -6.073 -8.757 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.611 -6.660 -8.728 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.953 -4.960 -9.128 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.097 -4.506 -6.990 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.756 -3.397 -7.364 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.993 -3.976 -5.698 1.00 0.00 H new ATOM 265 N VAL A 18 4.819 -5.600 -3.541 1.00 0.00 N ATOM 266 CA VAL A 18 5.227 -5.476 -2.118 1.00 0.00 C ATOM 267 C VAL A 18 5.451 -6.865 -1.544 1.00 0.00 C ATOM 268 O VAL A 18 6.423 -7.129 -0.865 1.00 0.00 O ATOM 269 CB VAL A 18 4.097 -4.777 -1.362 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.345 -4.836 0.140 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.030 -3.320 -1.799 1.00 0.00 C ATOM 0 H VAL A 18 3.881 -5.255 -3.744 1.00 0.00 H new ATOM 0 HA VAL A 18 6.149 -4.901 -2.027 1.00 0.00 H new ATOM 0 HB VAL A 18 3.157 -5.282 -1.586 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.531 -4.334 0.663 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.394 -5.877 0.460 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.287 -4.340 0.373 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.226 -2.816 -1.263 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.978 -2.829 -1.576 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.839 -3.270 -2.871 1.00 0.00 H new ATOM 281 N CYS A 19 4.554 -7.755 -1.823 1.00 0.00 N ATOM 282 CA CYS A 19 4.701 -9.146 -1.304 1.00 0.00 C ATOM 283 C CYS A 19 4.953 -10.093 -2.476 1.00 0.00 C ATOM 284 O CYS A 19 5.848 -10.914 -2.439 1.00 0.00 O ATOM 285 CB CYS A 19 3.441 -9.595 -0.543 1.00 0.00 C ATOM 286 SG CYS A 19 2.049 -8.478 -0.869 1.00 0.00 S ATOM 0 H CYS A 19 3.722 -7.587 -2.388 1.00 0.00 H new ATOM 0 HA CYS A 19 5.542 -9.169 -0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.175 -10.609 -0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.648 -9.620 0.527 1.00 0.00 H new ATOM 291 N GLY A 20 4.180 -9.984 -3.520 1.00 0.00 N ATOM 292 CA GLY A 20 4.394 -10.879 -4.691 1.00 0.00 C ATOM 293 C GLY A 20 3.048 -11.269 -5.302 1.00 0.00 C ATOM 294 O GLY A 20 2.754 -10.946 -6.436 1.00 0.00 O ATOM 0 H GLY A 20 3.413 -9.318 -3.613 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.009 -10.375 -5.437 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.935 -11.773 -4.382 1.00 0.00 H new ATOM 298 N GLU A 21 2.227 -11.968 -4.565 1.00 0.00 N ATOM 299 CA GLU A 21 0.905 -12.381 -5.114 1.00 0.00 C ATOM 300 C GLU A 21 0.054 -12.994 -4.001 1.00 0.00 C ATOM 301 O GLU A 21 -0.783 -13.841 -4.243 1.00 0.00 O ATOM 302 CB GLU A 21 1.116 -13.418 -6.221 1.00 0.00 C ATOM 303 CG GLU A 21 2.268 -14.351 -5.838 1.00 0.00 C ATOM 304 CD GLU A 21 2.730 -15.130 -7.070 1.00 0.00 C ATOM 305 OE1 GLU A 21 2.333 -14.762 -8.164 1.00 0.00 O ATOM 306 OE2 GLU A 21 3.475 -16.081 -6.900 1.00 0.00 O ATOM 0 H GLU A 21 2.415 -12.270 -3.609 1.00 0.00 H new ATOM 0 HA GLU A 21 0.394 -11.508 -5.521 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.203 -13.994 -6.372 1.00 0.00 H new ATOM 0 HB3 GLU A 21 1.338 -12.918 -7.164 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.097 -13.773 -5.429 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.946 -15.042 -5.059 1.00 0.00 H new ATOM 313 N ARG A 22 0.257 -12.575 -2.783 1.00 0.00 N ATOM 314 CA ARG A 22 -0.544 -13.138 -1.661 1.00 0.00 C ATOM 315 C ARG A 22 -1.985 -12.633 -1.762 1.00 0.00 C ATOM 316 O ARG A 22 -2.872 -13.118 -1.088 1.00 0.00 O ATOM 317 CB ARG A 22 0.064 -12.688 -0.331 1.00 0.00 C ATOM 318 CG ARG A 22 1.479 -13.252 -0.199 1.00 0.00 C ATOM 319 CD ARG A 22 1.411 -14.668 0.375 1.00 0.00 C ATOM 320 NE ARG A 22 2.492 -15.500 -0.225 1.00 0.00 N ATOM 321 CZ ARG A 22 3.636 -15.624 0.390 1.00 0.00 C ATOM 322 NH1 ARG A 22 4.489 -14.638 0.386 1.00 0.00 N ATOM 323 NH2 ARG A 22 3.925 -16.736 1.008 1.00 0.00 N ATOM 0 H ARG A 22 0.942 -11.868 -2.516 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.537 -14.227 -1.715 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.089 -11.599 -0.280 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.554 -13.031 0.498 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.969 -13.266 -1.173 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.078 -12.613 0.450 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.520 -14.638 1.459 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.437 -15.111 0.165 1.00 0.00 H new ATOM 0 HE ARG A 22 2.338 -15.972 -1.116 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.262 -13.769 -0.098 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.383 -14.735 0.867 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.257 -17.507 1.010 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.819 -16.835 1.489 1.00 0.00 H new ATOM 337 N GLY A 23 -2.224 -11.658 -2.596 1.00 0.00 N ATOM 338 CA GLY A 23 -3.607 -11.116 -2.736 1.00 0.00 C ATOM 339 C GLY A 23 -3.779 -9.931 -1.785 1.00 0.00 C ATOM 340 O GLY A 23 -4.658 -9.109 -1.954 1.00 0.00 O ATOM 0 H GLY A 23 -1.522 -11.213 -3.187 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.785 -10.802 -3.764 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.339 -11.891 -2.508 1.00 0.00 H new ATOM 344 N PHE A 24 -2.938 -9.844 -0.786 1.00 0.00 N ATOM 345 CA PHE A 24 -3.030 -8.723 0.196 1.00 0.00 C ATOM 346 C PHE A 24 -4.487 -8.470 0.571 1.00 0.00 C ATOM 347 O PHE A 24 -5.370 -9.238 0.240 1.00 0.00 O ATOM 348 CB PHE A 24 -2.425 -7.445 -0.400 1.00 0.00 C ATOM 349 CG PHE A 24 -2.857 -7.294 -1.842 1.00 0.00 C ATOM 350 CD1 PHE A 24 -2.120 -7.912 -2.862 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.995 -6.538 -2.161 1.00 0.00 C ATOM 352 CE1 PHE A 24 -2.521 -7.776 -4.199 1.00 0.00 C ATOM 353 CE2 PHE A 24 -4.395 -6.402 -3.498 1.00 0.00 C ATOM 354 CZ PHE A 24 -3.658 -7.020 -4.516 1.00 0.00 C ATOM 0 H PHE A 24 -2.185 -10.508 -0.608 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.472 -9.000 1.090 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.745 -6.577 0.177 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.337 -7.485 -0.339 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.243 -8.493 -2.618 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.563 -6.061 -1.376 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.954 -8.254 -4.984 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.272 -5.821 -3.743 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.966 -6.914 -5.546 1.00 0.00 H new ATOM 364 N PHE A 25 -4.746 -7.400 1.268 1.00 0.00 N ATOM 365 CA PHE A 25 -6.150 -7.101 1.667 1.00 0.00 C ATOM 366 C PHE A 25 -6.710 -5.997 0.773 1.00 0.00 C ATOM 367 O PHE A 25 -7.230 -6.254 -0.294 1.00 0.00 O ATOM 368 CB PHE A 25 -6.199 -6.657 3.131 1.00 0.00 C ATOM 369 CG PHE A 25 -6.635 -7.820 3.988 1.00 0.00 C ATOM 370 CD1 PHE A 25 -7.945 -8.307 3.892 1.00 0.00 C ATOM 371 CD2 PHE A 25 -5.728 -8.415 4.874 1.00 0.00 C ATOM 372 CE1 PHE A 25 -8.349 -9.391 4.682 1.00 0.00 C ATOM 373 CE2 PHE A 25 -6.132 -9.499 5.665 1.00 0.00 C ATOM 374 CZ PHE A 25 -7.443 -9.987 5.569 1.00 0.00 C ATOM 0 H PHE A 25 -4.050 -6.722 1.578 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.753 -8.002 1.553 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.218 -6.303 3.449 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.892 -5.824 3.248 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -8.643 -7.847 3.209 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.718 -8.039 4.948 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -9.359 -9.767 4.607 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -5.433 -9.959 6.349 1.00 0.00 H new ATOM 0 HZ PHE A 25 -7.754 -10.822 6.179 1.00 0.00 H new ATOM 384 N TYR A 26 -6.613 -4.773 1.199 1.00 0.00 N ATOM 385 CA TYR A 26 -7.146 -3.656 0.373 1.00 0.00 C ATOM 386 C TYR A 26 -8.659 -3.816 0.227 1.00 0.00 C ATOM 387 O TYR A 26 -9.235 -3.497 -0.793 1.00 0.00 O ATOM 388 CB TYR A 26 -6.490 -3.679 -1.009 1.00 0.00 C ATOM 389 CG TYR A 26 -6.173 -2.264 -1.418 1.00 0.00 C ATOM 390 CD1 TYR A 26 -5.227 -1.525 -0.697 1.00 0.00 C ATOM 391 CD2 TYR A 26 -6.835 -1.682 -2.507 1.00 0.00 C ATOM 392 CE1 TYR A 26 -4.941 -0.206 -1.063 1.00 0.00 C ATOM 393 CE2 TYR A 26 -6.550 -0.359 -2.873 1.00 0.00 C ATOM 394 CZ TYR A 26 -5.602 0.378 -2.150 1.00 0.00 C ATOM 395 OH TYR A 26 -5.322 1.680 -2.504 1.00 0.00 O ATOM 0 H TYR A 26 -6.188 -4.496 2.084 1.00 0.00 H new ATOM 0 HA TYR A 26 -6.924 -2.705 0.858 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -5.580 -4.278 -0.985 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -7.157 -4.142 -1.736 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -4.718 -1.974 0.143 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.564 -2.252 -3.064 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.210 0.362 -0.507 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.060 0.092 -3.711 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.159 2.180 -2.600 1.00 0.00 H new ATOM 405 N THR A 27 -9.303 -4.308 1.247 1.00 0.00 N ATOM 406 CA THR A 27 -10.778 -4.491 1.185 1.00 0.00 C ATOM 407 C THR A 27 -11.443 -3.508 2.150 1.00 0.00 C ATOM 408 O THR A 27 -10.820 -2.580 2.627 1.00 0.00 O ATOM 409 CB THR A 27 -11.124 -5.927 1.589 1.00 0.00 C ATOM 410 OG1 THR A 27 -10.213 -6.367 2.586 1.00 0.00 O ATOM 411 CG2 THR A 27 -11.021 -6.840 0.366 1.00 0.00 C ATOM 0 H THR A 27 -8.869 -4.592 2.125 1.00 0.00 H new ATOM 0 HA THR A 27 -11.136 -4.305 0.172 1.00 0.00 H new ATOM 0 HB THR A 27 -12.140 -5.961 1.982 1.00 0.00 H new ATOM 0 HG1 THR A 27 -10.524 -7.217 2.961 1.00 0.00 H new ATOM 0 HG21 THR A 27 -11.267 -7.862 0.653 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.717 -6.501 -0.401 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.005 -6.808 -0.027 1.00 0.00 H new ATOM 419 N ASP A 28 -12.699 -3.695 2.443 1.00 0.00 N ATOM 420 CA ASP A 28 -13.386 -2.761 3.378 1.00 0.00 C ATOM 421 C ASP A 28 -13.325 -1.343 2.808 1.00 0.00 C ATOM 422 O ASP A 28 -14.127 -0.967 1.974 1.00 0.00 O ATOM 423 CB ASP A 28 -12.691 -2.806 4.740 1.00 0.00 C ATOM 424 CG ASP A 28 -13.308 -1.755 5.662 1.00 0.00 C ATOM 425 OD1 ASP A 28 -14.499 -1.843 5.915 1.00 0.00 O ATOM 426 OD2 ASP A 28 -12.582 -0.877 6.098 1.00 0.00 O ATOM 0 H ASP A 28 -13.278 -4.451 2.077 1.00 0.00 H new ATOM 0 HA ASP A 28 -14.428 -3.056 3.498 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -12.795 -3.798 5.181 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -11.624 -2.620 4.622 1.00 0.00 H new ATOM 431 N LYS A 29 -12.383 -0.552 3.240 1.00 0.00 N ATOM 432 CA LYS A 29 -12.279 0.837 2.708 1.00 0.00 C ATOM 433 C LYS A 29 -11.000 0.971 1.891 1.00 0.00 C ATOM 434 O LYS A 29 -10.498 2.051 1.653 1.00 0.00 O ATOM 435 CB LYS A 29 -12.261 1.832 3.870 1.00 0.00 C ATOM 436 CG LYS A 29 -13.233 2.979 3.583 1.00 0.00 C ATOM 437 CD LYS A 29 -13.472 3.779 4.867 1.00 0.00 C ATOM 438 CE LYS A 29 -14.153 5.106 4.526 1.00 0.00 C ATOM 439 NZ LYS A 29 -13.120 6.111 4.144 1.00 0.00 N ATOM 0 H LYS A 29 -11.682 -0.805 3.936 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.137 1.049 2.071 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.540 1.329 4.796 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.253 2.223 4.011 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.827 3.628 2.807 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -14.177 2.585 3.207 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.094 3.206 5.554 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.525 3.964 5.374 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.859 4.965 3.707 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.725 5.464 5.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.582 7.013 3.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.463 6.253 4.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.593 5.769 3.315 1.00 0.00 H new ATOM 453 N GLY A 30 -10.483 -0.135 1.460 1.00 0.00 N ATOM 454 CA GLY A 30 -9.233 -0.134 0.644 1.00 0.00 C ATOM 455 C GLY A 30 -8.130 0.653 1.360 1.00 0.00 C ATOM 456 O GLY A 30 -7.133 1.000 0.760 1.00 0.00 O ATOM 0 H GLY A 30 -10.875 -1.060 1.638 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.904 -1.158 0.470 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.429 0.308 -0.333 1.00 0.00 H new ATOM 460 N ILE A 31 -8.309 0.926 2.636 1.00 0.00 N ATOM 461 CA ILE A 31 -7.288 1.693 3.427 1.00 0.00 C ATOM 462 C ILE A 31 -6.450 2.588 2.512 1.00 0.00 C ATOM 463 O ILE A 31 -5.243 2.654 2.629 1.00 0.00 O ATOM 464 CB ILE A 31 -6.363 0.719 4.159 1.00 0.00 C ATOM 465 CG1 ILE A 31 -6.192 -0.554 3.321 1.00 0.00 C ATOM 466 CG2 ILE A 31 -6.963 0.372 5.522 1.00 0.00 C ATOM 467 CD1 ILE A 31 -7.419 -1.459 3.481 1.00 0.00 C ATOM 0 H ILE A 31 -9.132 0.645 3.169 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.815 2.319 4.147 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.387 1.182 4.306 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -6.058 -0.292 2.271 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.294 -1.087 3.634 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -6.304 -0.322 6.044 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -7.073 1.281 6.113 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -7.940 -0.091 5.382 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -7.287 -2.360 2.882 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -7.534 -1.734 4.529 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -8.309 -0.927 3.146 1.00 0.00 H new ATOM 479 N VAL A 32 -7.076 3.268 1.591 1.00 0.00 N ATOM 480 CA VAL A 32 -6.307 4.142 0.663 1.00 0.00 C ATOM 481 C VAL A 32 -6.142 5.536 1.273 1.00 0.00 C ATOM 482 O VAL A 32 -5.684 6.455 0.624 1.00 0.00 O ATOM 483 CB VAL A 32 -7.052 4.246 -0.671 1.00 0.00 C ATOM 484 CG1 VAL A 32 -8.252 5.183 -0.521 1.00 0.00 C ATOM 485 CG2 VAL A 32 -6.107 4.799 -1.740 1.00 0.00 C ATOM 0 H VAL A 32 -8.085 3.256 1.442 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.320 3.710 0.497 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.401 3.257 -0.966 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -8.779 5.254 -1.472 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.927 4.791 0.240 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.906 6.173 -0.223 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -6.636 4.873 -2.690 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -5.758 5.787 -1.441 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.253 4.131 -1.852 1.00 0.00 H new ATOM 495 N GLU A 33 -6.508 5.703 2.514 1.00 0.00 N ATOM 496 CA GLU A 33 -6.365 7.040 3.153 1.00 0.00 C ATOM 497 C GLU A 33 -5.023 7.114 3.883 1.00 0.00 C ATOM 498 O GLU A 33 -4.664 8.134 4.435 1.00 0.00 O ATOM 499 CB GLU A 33 -7.504 7.254 4.152 1.00 0.00 C ATOM 500 CG GLU A 33 -8.840 7.263 3.407 1.00 0.00 C ATOM 501 CD GLU A 33 -9.974 7.569 4.387 1.00 0.00 C ATOM 502 OE1 GLU A 33 -10.092 6.854 5.368 1.00 0.00 O ATOM 503 OE2 GLU A 33 -10.707 8.512 4.138 1.00 0.00 O ATOM 0 H GLU A 33 -6.899 4.974 3.111 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.405 7.815 2.388 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.498 6.462 4.901 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.365 8.196 4.682 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -8.820 8.010 2.614 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -9.008 6.297 2.931 1.00 0.00 H new ATOM 510 N GLN A 34 -4.279 6.041 3.894 1.00 0.00 N ATOM 511 CA GLN A 34 -2.966 6.061 4.593 1.00 0.00 C ATOM 512 C GLN A 34 -1.828 5.998 3.568 1.00 0.00 C ATOM 513 O GLN A 34 -0.666 6.000 3.923 1.00 0.00 O ATOM 514 CB GLN A 34 -2.873 4.860 5.536 1.00 0.00 C ATOM 515 CG GLN A 34 -3.743 5.110 6.772 1.00 0.00 C ATOM 516 CD GLN A 34 -2.991 6.010 7.755 1.00 0.00 C ATOM 517 OE1 GLN A 34 -3.344 7.157 7.941 1.00 0.00 O ATOM 518 NE2 GLN A 34 -1.962 5.531 8.400 1.00 0.00 N ATOM 0 H GLN A 34 -4.524 5.156 3.451 1.00 0.00 H new ATOM 0 HA GLN A 34 -2.879 6.984 5.167 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.202 3.956 5.024 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.837 4.698 5.834 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.682 5.579 6.479 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -3.995 4.163 7.250 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -1.666 4.568 8.244 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -1.455 6.120 9.060 1.00 0.00 H new ATOM 527 N CYS A 35 -2.146 5.943 2.300 1.00 0.00 N ATOM 528 CA CYS A 35 -1.067 5.880 1.270 1.00 0.00 C ATOM 529 C CYS A 35 -1.520 6.591 -0.011 1.00 0.00 C ATOM 530 O CYS A 35 -1.055 6.291 -1.095 1.00 0.00 O ATOM 531 CB CYS A 35 -0.753 4.416 0.952 1.00 0.00 C ATOM 532 SG CYS A 35 0.593 3.843 2.016 1.00 0.00 S ATOM 0 H CYS A 35 -3.099 5.939 1.936 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.176 6.374 1.657 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.640 3.801 1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.472 4.313 -0.096 1.00 0.00 H new ATOM 537 N CYS A 36 -2.417 7.530 0.101 1.00 0.00 N ATOM 538 CA CYS A 36 -2.891 8.255 -1.114 1.00 0.00 C ATOM 539 C CYS A 36 -2.843 9.761 -0.856 1.00 0.00 C ATOM 540 O CYS A 36 -2.519 10.541 -1.729 1.00 0.00 O ATOM 541 CB CYS A 36 -4.328 7.840 -1.427 1.00 0.00 C ATOM 542 SG CYS A 36 -4.854 8.615 -2.976 1.00 0.00 S ATOM 0 H CYS A 36 -2.843 7.828 0.979 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.249 8.008 -1.959 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.395 6.755 -1.509 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.990 8.140 -0.614 1.00 0.00 H new ATOM 547 N THR A 37 -3.163 10.173 0.338 1.00 0.00 N ATOM 548 CA THR A 37 -3.137 11.627 0.658 1.00 0.00 C ATOM 549 C THR A 37 -1.685 12.084 0.799 1.00 0.00 C ATOM 550 O THR A 37 -1.284 13.092 0.252 1.00 0.00 O ATOM 551 CB THR A 37 -3.875 11.869 1.976 1.00 0.00 C ATOM 552 OG1 THR A 37 -2.970 11.702 3.059 1.00 0.00 O ATOM 553 CG2 THR A 37 -5.024 10.870 2.111 1.00 0.00 C ATOM 0 H THR A 37 -3.442 9.565 1.108 1.00 0.00 H new ATOM 0 HA THR A 37 -3.623 12.188 -0.140 1.00 0.00 H new ATOM 0 HB THR A 37 -4.276 12.883 1.988 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.440 11.858 3.905 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.549 11.044 3.050 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.717 10.998 1.279 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.627 9.855 2.100 1.00 0.00 H new ATOM 561 N SER A 38 -0.897 11.346 1.529 1.00 0.00 N ATOM 562 CA SER A 38 0.531 11.728 1.709 1.00 0.00 C ATOM 563 C SER A 38 1.419 10.730 0.963 1.00 0.00 C ATOM 564 O SER A 38 1.062 10.232 -0.087 1.00 0.00 O ATOM 565 CB SER A 38 0.876 11.714 3.198 1.00 0.00 C ATOM 566 OG SER A 38 2.227 12.127 3.370 1.00 0.00 O ATOM 0 H SER A 38 -1.181 10.493 2.010 1.00 0.00 H new ATOM 0 HA SER A 38 0.698 12.729 1.310 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.208 12.379 3.745 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.734 10.714 3.607 1.00 0.00 H new ATOM 0 HG SER A 38 2.452 12.121 4.324 1.00 0.00 H new ATOM 572 N ILE A 39 2.573 10.432 1.494 1.00 0.00 N ATOM 573 CA ILE A 39 3.479 9.468 0.813 1.00 0.00 C ATOM 574 C ILE A 39 3.342 8.091 1.460 1.00 0.00 C ATOM 575 O ILE A 39 3.352 7.956 2.667 1.00 0.00 O ATOM 576 CB ILE A 39 4.919 9.957 0.942 1.00 0.00 C ATOM 577 CG1 ILE A 39 4.952 11.480 0.787 1.00 0.00 C ATOM 578 CG2 ILE A 39 5.780 9.316 -0.146 1.00 0.00 C ATOM 579 CD1 ILE A 39 4.199 11.882 -0.484 1.00 0.00 C ATOM 0 H ILE A 39 2.927 10.815 2.371 1.00 0.00 H new ATOM 0 HA ILE A 39 3.212 9.395 -0.241 1.00 0.00 H new ATOM 0 HB ILE A 39 5.310 9.679 1.921 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.497 11.954 1.657 1.00 0.00 H new ATOM 0 HG13 ILE A 39 5.984 11.829 0.737 1.00 0.00 H new ATOM 0 HG21 ILE A 39 6.807 9.667 -0.051 1.00 0.00 H new ATOM 0 HG22 ILE A 39 5.756 8.232 -0.037 1.00 0.00 H new ATOM 0 HG23 ILE A 39 5.392 9.591 -1.127 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.223 12.966 -0.594 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.673 11.419 -1.350 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.164 11.547 -0.415 1.00 0.00 H new ATOM 591 N CYS A 40 3.212 7.068 0.662 1.00 0.00 N ATOM 592 CA CYS A 40 3.071 5.695 1.219 1.00 0.00 C ATOM 593 C CYS A 40 4.374 5.289 1.913 1.00 0.00 C ATOM 594 O CYS A 40 5.372 5.979 1.841 1.00 0.00 O ATOM 595 CB CYS A 40 2.764 4.720 0.075 1.00 0.00 C ATOM 596 SG CYS A 40 2.011 3.204 0.725 1.00 0.00 S ATOM 0 H CYS A 40 3.197 7.125 -0.356 1.00 0.00 H new ATOM 0 HA CYS A 40 2.259 5.671 1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.091 5.190 -0.642 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.681 4.477 -0.461 1.00 0.00 H new ATOM 601 N SER A 41 4.371 4.167 2.577 1.00 0.00 N ATOM 602 CA SER A 41 5.593 3.696 3.271 1.00 0.00 C ATOM 603 C SER A 41 5.560 2.171 3.290 1.00 0.00 C ATOM 604 O SER A 41 4.995 1.570 4.182 1.00 0.00 O ATOM 605 CB SER A 41 5.618 4.232 4.703 1.00 0.00 C ATOM 606 OG SER A 41 6.946 4.614 5.037 1.00 0.00 O ATOM 0 H SER A 41 3.562 3.552 2.667 1.00 0.00 H new ATOM 0 HA SER A 41 6.484 4.052 2.755 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.947 5.086 4.796 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.261 3.470 5.396 1.00 0.00 H new ATOM 0 HG SER A 41 6.966 4.960 5.954 1.00 0.00 H new ATOM 612 N LEU A 42 6.142 1.563 2.289 1.00 0.00 N ATOM 613 CA LEU A 42 6.164 0.068 2.176 1.00 0.00 C ATOM 614 C LEU A 42 6.035 -0.589 3.554 1.00 0.00 C ATOM 615 O LEU A 42 5.321 -1.558 3.724 1.00 0.00 O ATOM 616 CB LEU A 42 7.486 -0.363 1.536 1.00 0.00 C ATOM 617 CG LEU A 42 7.253 -1.595 0.661 1.00 0.00 C ATOM 618 CD1 LEU A 42 8.594 -2.094 0.118 1.00 0.00 C ATOM 619 CD2 LEU A 42 6.600 -2.697 1.497 1.00 0.00 C ATOM 0 H LEU A 42 6.614 2.049 1.527 1.00 0.00 H new ATOM 0 HA LEU A 42 5.321 -0.248 1.562 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.894 0.450 0.936 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.220 -0.587 2.310 1.00 0.00 H new ATOM 0 HG LEU A 42 6.598 -1.333 -0.170 1.00 0.00 H new ATOM 0 HD11 LEU A 42 8.430 -2.972 -0.506 1.00 0.00 H new ATOM 0 HD12 LEU A 42 9.061 -1.309 -0.477 1.00 0.00 H new ATOM 0 HD13 LEU A 42 9.248 -2.357 0.949 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.433 -3.576 0.874 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.255 -2.960 2.328 1.00 0.00 H new ATOM 0 HD23 LEU A 42 5.646 -2.342 1.886 1.00 0.00 H new ATOM 631 N TYR A 43 6.712 -0.069 4.541 1.00 0.00 N ATOM 632 CA TYR A 43 6.613 -0.667 5.902 1.00 0.00 C ATOM 633 C TYR A 43 5.142 -0.734 6.317 1.00 0.00 C ATOM 634 O TYR A 43 4.591 -1.797 6.521 1.00 0.00 O ATOM 635 CB TYR A 43 7.385 0.200 6.898 1.00 0.00 C ATOM 636 CG TYR A 43 8.595 -0.559 7.388 1.00 0.00 C ATOM 637 CD1 TYR A 43 8.431 -1.766 8.082 1.00 0.00 C ATOM 638 CD2 TYR A 43 9.881 -0.059 7.147 1.00 0.00 C ATOM 639 CE1 TYR A 43 9.554 -2.472 8.535 1.00 0.00 C ATOM 640 CE2 TYR A 43 11.004 -0.765 7.601 1.00 0.00 C ATOM 641 CZ TYR A 43 10.840 -1.971 8.294 1.00 0.00 C ATOM 642 OH TYR A 43 11.946 -2.667 8.738 1.00 0.00 O ATOM 0 H TYR A 43 7.327 0.741 4.464 1.00 0.00 H new ATOM 0 HA TYR A 43 7.037 -1.671 5.892 1.00 0.00 H new ATOM 0 HB2 TYR A 43 7.693 1.132 6.424 1.00 0.00 H new ATOM 0 HB3 TYR A 43 6.744 0.467 7.738 1.00 0.00 H new ATOM 0 HD1 TYR A 43 7.439 -2.152 8.268 1.00 0.00 H new ATOM 0 HD2 TYR A 43 10.008 0.870 6.611 1.00 0.00 H new ATOM 0 HE1 TYR A 43 9.428 -3.402 9.070 1.00 0.00 H new ATOM 0 HE2 TYR A 43 11.996 -0.379 7.416 1.00 0.00 H new ATOM 0 HH TYR A 43 12.760 -2.182 8.487 1.00 0.00 H new ATOM 652 N GLN A 44 4.501 0.396 6.441 1.00 0.00 N ATOM 653 CA GLN A 44 3.066 0.401 6.840 1.00 0.00 C ATOM 654 C GLN A 44 2.229 -0.266 5.746 1.00 0.00 C ATOM 655 O GLN A 44 1.359 -1.070 6.020 1.00 0.00 O ATOM 656 CB GLN A 44 2.597 1.843 7.034 1.00 0.00 C ATOM 657 CG GLN A 44 2.386 2.112 8.525 1.00 0.00 C ATOM 658 CD GLN A 44 2.378 3.622 8.778 1.00 0.00 C ATOM 659 OE1 GLN A 44 1.331 4.240 8.797 1.00 0.00 O ATOM 660 NE2 GLN A 44 3.507 4.245 8.974 1.00 0.00 N ATOM 0 H GLN A 44 4.910 1.317 6.283 1.00 0.00 H new ATOM 0 HA GLN A 44 2.946 -0.149 7.773 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.336 2.535 6.629 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.669 2.012 6.488 1.00 0.00 H new ATOM 0 HG2 GLN A 44 1.444 1.673 8.854 1.00 0.00 H new ATOM 0 HG3 GLN A 44 3.178 1.640 9.106 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.385 3.726 8.958 1.00 0.00 H new ATOM 0 HE22 GLN A 44 3.512 5.251 9.143 1.00 0.00 H new ATOM 669 N LEU A 45 2.484 0.059 4.509 1.00 0.00 N ATOM 670 CA LEU A 45 1.705 -0.557 3.398 1.00 0.00 C ATOM 671 C LEU A 45 1.823 -2.083 3.484 1.00 0.00 C ATOM 672 O LEU A 45 0.883 -2.805 3.215 1.00 0.00 O ATOM 673 CB LEU A 45 2.263 -0.058 2.058 1.00 0.00 C ATOM 674 CG LEU A 45 1.857 -1.010 0.929 1.00 0.00 C ATOM 675 CD1 LEU A 45 1.522 -0.206 -0.328 1.00 0.00 C ATOM 676 CD2 LEU A 45 3.015 -1.962 0.628 1.00 0.00 C ATOM 0 H LEU A 45 3.199 0.726 4.219 1.00 0.00 H new ATOM 0 HA LEU A 45 0.655 -0.277 3.476 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.889 0.944 1.851 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.349 0.012 2.112 1.00 0.00 H new ATOM 0 HG LEU A 45 0.981 -1.582 1.236 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.234 -0.887 -1.129 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.697 0.475 -0.116 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.396 0.368 -0.636 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.729 -2.641 -0.175 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.889 -1.387 0.323 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.254 -2.538 1.522 1.00 0.00 H new ATOM 688 N GLU A 46 2.972 -2.576 3.860 1.00 0.00 N ATOM 689 CA GLU A 46 3.158 -4.053 3.968 1.00 0.00 C ATOM 690 C GLU A 46 2.198 -4.626 5.017 1.00 0.00 C ATOM 691 O GLU A 46 2.052 -5.826 5.141 1.00 0.00 O ATOM 692 CB GLU A 46 4.599 -4.355 4.388 1.00 0.00 C ATOM 693 CG GLU A 46 5.347 -5.009 3.226 1.00 0.00 C ATOM 694 CD GLU A 46 4.950 -6.485 3.123 1.00 0.00 C ATOM 695 OE1 GLU A 46 3.767 -6.767 3.209 1.00 0.00 O ATOM 696 OE2 GLU A 46 5.838 -7.306 2.958 1.00 0.00 O ATOM 0 H GLU A 46 3.792 -2.019 4.098 1.00 0.00 H new ATOM 0 HA GLU A 46 2.950 -4.510 3.000 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.102 -3.435 4.685 1.00 0.00 H new ATOM 0 HB3 GLU A 46 4.605 -5.016 5.255 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.114 -4.494 2.294 1.00 0.00 H new ATOM 0 HG3 GLU A 46 6.423 -4.921 3.378 1.00 0.00 H new ATOM 703 N ASN A 47 1.545 -3.786 5.777 1.00 0.00 N ATOM 704 CA ASN A 47 0.605 -4.301 6.815 1.00 0.00 C ATOM 705 C ASN A 47 -0.726 -4.709 6.172 1.00 0.00 C ATOM 706 O ASN A 47 -1.698 -4.960 6.856 1.00 0.00 O ATOM 707 CB ASN A 47 0.346 -3.216 7.865 1.00 0.00 C ATOM 708 CG ASN A 47 -0.550 -3.782 8.969 1.00 0.00 C ATOM 709 OD1 ASN A 47 -0.676 -4.982 9.110 1.00 0.00 O ATOM 710 ND2 ASN A 47 -1.182 -2.963 9.767 1.00 0.00 N ATOM 0 H ASN A 47 1.622 -2.770 5.724 1.00 0.00 H new ATOM 0 HA ASN A 47 1.055 -5.172 7.290 1.00 0.00 H new ATOM 0 HB2 ASN A 47 1.289 -2.871 8.288 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -0.130 -2.352 7.402 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -1.780 -3.332 10.507 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -1.078 -1.955 9.650 1.00 0.00 H new ATOM 717 N TYR A 48 -0.787 -4.791 4.869 1.00 0.00 N ATOM 718 CA TYR A 48 -2.058 -5.194 4.212 1.00 0.00 C ATOM 719 C TYR A 48 -1.766 -6.365 3.279 1.00 0.00 C ATOM 720 O TYR A 48 -2.416 -6.552 2.270 1.00 0.00 O ATOM 721 CB TYR A 48 -2.618 -4.017 3.407 1.00 0.00 C ATOM 722 CG TYR A 48 -2.580 -2.764 4.251 1.00 0.00 C ATOM 723 CD1 TYR A 48 -3.231 -2.734 5.492 1.00 0.00 C ATOM 724 CD2 TYR A 48 -1.893 -1.631 3.792 1.00 0.00 C ATOM 725 CE1 TYR A 48 -3.194 -1.572 6.274 1.00 0.00 C ATOM 726 CE2 TYR A 48 -1.857 -0.469 4.575 1.00 0.00 C ATOM 727 CZ TYR A 48 -2.507 -0.439 5.816 1.00 0.00 C ATOM 728 OH TYR A 48 -2.472 0.703 6.589 1.00 0.00 O ATOM 0 H TYR A 48 -0.012 -4.596 4.235 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.793 -5.487 4.962 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.034 -3.874 2.498 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -3.642 -4.229 3.098 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -3.761 -3.606 5.845 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.392 -1.654 2.836 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.695 -1.549 7.230 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -1.328 0.404 4.222 1.00 0.00 H new ATOM 0 HH TYR A 48 -1.954 1.395 6.127 1.00 0.00 H new ATOM 738 N CYS A 49 -0.777 -7.153 3.610 1.00 0.00 N ATOM 739 CA CYS A 49 -0.425 -8.309 2.744 1.00 0.00 C ATOM 740 C CYS A 49 0.479 -9.272 3.517 1.00 0.00 C ATOM 741 O CYS A 49 1.054 -8.922 4.529 1.00 0.00 O ATOM 742 CB CYS A 49 0.304 -7.791 1.505 1.00 0.00 C ATOM 743 SG CYS A 49 0.583 -9.154 0.347 1.00 0.00 S ATOM 0 H CYS A 49 -0.199 -7.043 4.444 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.329 -8.839 2.443 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.284 -7.008 1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.256 -7.344 1.792 1.00 0.00 H new ATOM 748 N ASN A 50 0.604 -10.488 3.056 1.00 0.00 N ATOM 749 CA ASN A 50 1.465 -11.470 3.775 1.00 0.00 C ATOM 750 C ASN A 50 2.887 -11.414 3.212 1.00 0.00 C ATOM 751 O ASN A 50 3.480 -12.468 3.049 1.00 0.00 O ATOM 752 CB ASN A 50 0.899 -12.881 3.595 1.00 0.00 C ATOM 753 CG ASN A 50 0.093 -13.269 4.838 1.00 0.00 C ATOM 754 OD1 ASN A 50 0.650 -13.480 5.896 1.00 0.00 O ATOM 755 ND2 ASN A 50 -1.205 -13.372 4.752 1.00 0.00 N ATOM 756 OXT ASN A 50 3.360 -10.318 2.960 1.00 0.00 O ATOM 0 H ASN A 50 0.148 -10.842 2.215 1.00 0.00 H new ATOM 0 HA ASN A 50 1.485 -11.222 4.836 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.264 -12.920 2.710 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.710 -13.592 3.437 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.752 -13.630 5.574 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -1.673 -13.195 3.863 1.00 0.00 H new