USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 419 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 22 GLN : amide:sc= 0.0219 X(o=0.28,f=0.3) USER MOD Set 1.2: A 26 TYR OH : rot -176:sc= 0.256 USER MOD Set 2.1: A 1 THR OG1 : rot 80:sc= 0.408 USER MOD Set 2.2: A 16 LYS NZ :NH3+ -164:sc= 0.238! (180deg=-0.0349!) USER MOD Single : A 1 THR N :NH3+ 170:sc= -0.0607 (180deg=-0.16) USER MOD Single : A 5 THR OG1 : rot 150:sc= -0.0682 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.0975 K(o=-0.098,f=-13!) USER MOD Single : A 13 GLN : amide:sc= -0.0898 X(o=-0.09,f=-0.18) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.103 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -174:sc= 1.09 USER MOD Single : A 31 THR OG1 : rot 180:sc=-0.000577 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0399 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 60:sc= 0.654 USER MOD Single : A 44 THR OG1 : rot 164:sc= 1.06 USER MOD Single : A 47 TYR OH : rot 26:sc= 0.168 USER MOD Single : A 51 LYS NZ :NH3+ 161:sc= 2.11 (180deg=1.76) USER MOD Single : A 52 LYS NZ :NH3+ 165:sc= -0.302! (180deg=-2.23!) USER MOD Single : A 53 TYR OH : rot 151:sc= 1 USER MOD Single : A 59 THR OG1 : rot 77:sc= 2.69 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.354 7.764 10.139 1.00 0.00 N ATOM 2 CA THR A 1 2.340 7.019 8.881 1.00 0.00 C ATOM 3 C THR A 1 3.006 7.863 7.776 1.00 0.00 C ATOM 4 O THR A 1 2.334 8.480 6.956 1.00 0.00 O ATOM 5 CB THR A 1 0.901 6.595 8.476 1.00 0.00 C ATOM 6 OG1 THR A 1 0.809 6.211 7.108 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.121 7.718 8.717 1.00 0.00 C ATOM 0 H1 THR A 1 1.761 7.275 10.839 1.00 0.00 H new ATOM 0 H2 THR A 1 3.329 7.826 10.495 1.00 0.00 H new ATOM 0 H3 THR A 1 1.982 8.722 9.979 1.00 0.00 H new ATOM 0 HA THR A 1 2.908 6.099 9.018 1.00 0.00 H new ATOM 0 HB THR A 1 0.671 5.739 9.110 1.00 0.00 H new ATOM 0 HG1 THR A 1 1.135 5.293 7.003 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.113 7.377 8.420 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.130 7.981 9.775 1.00 0.00 H new ATOM 0 HG23 THR A 1 0.154 8.593 8.128 1.00 0.00 H new ATOM 17 N ALA A 2 4.351 7.844 7.820 1.00 0.00 N ATOM 18 CA ALA A 2 5.161 8.569 6.849 1.00 0.00 C ATOM 19 C ALA A 2 6.395 7.707 6.548 1.00 0.00 C ATOM 20 O ALA A 2 7.414 7.788 7.218 1.00 0.00 O ATOM 21 CB ALA A 2 5.568 9.929 7.430 1.00 0.00 C ATOM 0 H ALA A 2 4.890 7.333 8.519 1.00 0.00 H new ATOM 0 HA ALA A 2 4.605 8.756 5.930 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.174 10.469 6.702 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.674 10.509 7.660 1.00 0.00 H new ATOM 0 HB3 ALA A 2 6.146 9.777 8.341 1.00 0.00 H new ATOM 27 N LEU A 3 6.209 6.861 5.522 1.00 0.00 N ATOM 28 CA LEU A 3 7.235 5.934 5.076 1.00 0.00 C ATOM 29 C LEU A 3 7.603 6.306 3.633 1.00 0.00 C ATOM 30 O LEU A 3 6.729 6.532 2.806 1.00 0.00 O ATOM 31 CB LEU A 3 6.712 4.490 4.999 1.00 0.00 C ATOM 32 CG LEU A 3 6.262 3.770 6.286 1.00 0.00 C ATOM 33 CD1 LEU A 3 7.414 3.467 7.243 1.00 0.00 C ATOM 34 CD2 LEU A 3 5.088 4.440 6.992 1.00 0.00 C ATOM 0 H LEU A 3 5.342 6.808 4.987 1.00 0.00 H new ATOM 0 HA LEU A 3 8.065 5.994 5.779 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.866 4.486 4.311 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.495 3.884 4.544 1.00 0.00 H new ATOM 0 HG LEU A 3 5.887 2.807 5.940 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.028 2.960 8.128 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.141 2.825 6.745 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.895 4.399 7.540 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.831 3.874 7.888 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.364 5.457 7.272 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.229 4.468 6.322 1.00 0.00 H new ATOM 46 N PHE A 4 8.923 6.326 3.385 1.00 0.00 N ATOM 47 CA PHE A 4 9.457 6.616 2.051 1.00 0.00 C ATOM 48 C PHE A 4 9.054 5.479 1.083 1.00 0.00 C ATOM 49 O PHE A 4 8.821 4.358 1.519 1.00 0.00 O ATOM 50 CB PHE A 4 10.997 6.705 2.164 1.00 0.00 C ATOM 51 CG PHE A 4 11.423 7.658 3.250 1.00 0.00 C ATOM 52 CD1 PHE A 4 11.258 9.030 3.083 1.00 0.00 C ATOM 53 CD2 PHE A 4 11.980 7.184 4.435 1.00 0.00 C ATOM 54 CE1 PHE A 4 11.639 9.914 4.085 1.00 0.00 C ATOM 55 CE2 PHE A 4 12.360 8.065 5.438 1.00 0.00 C ATOM 56 CZ PHE A 4 12.190 9.431 5.264 1.00 0.00 C ATOM 0 H PHE A 4 9.636 6.145 4.092 1.00 0.00 H new ATOM 0 HA PHE A 4 9.059 7.556 1.668 1.00 0.00 H new ATOM 0 HB2 PHE A 4 11.404 5.715 2.369 1.00 0.00 H new ATOM 0 HB3 PHE A 4 11.413 7.030 1.211 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.830 9.411 2.167 1.00 0.00 H new ATOM 0 HD2 PHE A 4 12.117 6.122 4.575 1.00 0.00 H new ATOM 0 HE1 PHE A 4 11.506 10.977 3.947 1.00 0.00 H new ATOM 0 HE2 PHE A 4 12.788 7.687 6.355 1.00 0.00 H new ATOM 0 HZ PHE A 4 12.486 10.117 6.044 1.00 0.00 H new ATOM 66 N THR A 5 8.995 5.805 -0.228 1.00 0.00 N ATOM 67 CA THR A 5 8.631 4.797 -1.221 1.00 0.00 C ATOM 68 C THR A 5 9.900 4.357 -1.969 1.00 0.00 C ATOM 69 O THR A 5 10.975 4.921 -1.821 1.00 0.00 O ATOM 70 CB THR A 5 7.607 5.377 -2.227 1.00 0.00 C ATOM 71 OG1 THR A 5 8.177 6.358 -3.076 1.00 0.00 O ATOM 72 CG2 THR A 5 6.447 6.100 -1.550 1.00 0.00 C ATOM 0 H THR A 5 9.190 6.733 -0.605 1.00 0.00 H new ATOM 0 HA THR A 5 8.177 3.942 -0.719 1.00 0.00 H new ATOM 0 HB THR A 5 7.270 4.498 -2.776 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.716 6.350 -3.941 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.765 6.483 -2.309 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.914 5.405 -0.901 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.832 6.929 -0.956 1.00 0.00 H new ATOM 80 N MET A 6 9.667 3.325 -2.793 1.00 0.00 N ATOM 81 CA MET A 6 10.653 2.680 -3.645 1.00 0.00 C ATOM 82 C MET A 6 9.870 1.594 -4.401 1.00 0.00 C ATOM 83 O MET A 6 9.008 0.948 -3.815 1.00 0.00 O ATOM 84 CB MET A 6 11.818 2.084 -2.823 1.00 0.00 C ATOM 85 CG MET A 6 11.381 1.280 -1.586 1.00 0.00 C ATOM 86 SD MET A 6 12.779 0.506 -0.755 1.00 0.00 S ATOM 87 CE MET A 6 11.886 -0.186 0.650 1.00 0.00 C ATOM 0 H MET A 6 8.742 2.905 -2.881 1.00 0.00 H new ATOM 0 HA MET A 6 11.125 3.387 -4.327 1.00 0.00 H new ATOM 0 HB2 MET A 6 12.409 1.437 -3.471 1.00 0.00 H new ATOM 0 HB3 MET A 6 12.471 2.895 -2.501 1.00 0.00 H new ATOM 0 HG2 MET A 6 10.865 1.940 -0.889 1.00 0.00 H new ATOM 0 HG3 MET A 6 10.668 0.513 -1.886 1.00 0.00 H new ATOM 0 HE1 MET A 6 12.583 -0.716 1.299 1.00 0.00 H new ATOM 0 HE2 MET A 6 11.409 0.618 1.210 1.00 0.00 H new ATOM 0 HE3 MET A 6 11.125 -0.880 0.292 1.00 0.00 H new ATOM 97 N GLY A 7 10.159 1.457 -5.713 1.00 0.00 N ATOM 98 CA GLY A 7 9.470 0.469 -6.557 1.00 0.00 C ATOM 99 C GLY A 7 8.074 0.935 -7.031 1.00 0.00 C ATOM 100 O GLY A 7 7.759 0.935 -8.212 1.00 0.00 O ATOM 0 H GLY A 7 10.859 2.014 -6.203 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.088 0.252 -7.428 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.365 -0.463 -6.001 1.00 0.00 H new ATOM 104 N GLY A 8 7.296 1.322 -6.004 1.00 0.00 N ATOM 105 CA GLY A 8 5.924 1.824 -6.012 1.00 0.00 C ATOM 106 C GLY A 8 5.539 2.743 -7.179 1.00 0.00 C ATOM 107 O GLY A 8 6.373 3.260 -7.909 1.00 0.00 O ATOM 0 H GLY A 8 7.658 1.284 -5.051 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.248 0.969 -6.013 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.753 2.364 -5.081 1.00 0.00 H new ATOM 111 N ASN A 9 4.202 2.913 -7.293 1.00 0.00 N ATOM 112 CA ASN A 9 3.646 3.724 -8.386 1.00 0.00 C ATOM 113 C ASN A 9 2.948 4.988 -7.860 1.00 0.00 C ATOM 114 O ASN A 9 2.467 5.808 -8.631 1.00 0.00 O ATOM 115 CB ASN A 9 2.686 2.883 -9.267 1.00 0.00 C ATOM 116 CG ASN A 9 1.338 2.544 -8.597 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.026 3.021 -7.519 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.530 1.733 -9.294 1.00 0.00 N ATOM 0 H ASN A 9 3.511 2.511 -6.660 1.00 0.00 H new ATOM 0 HA ASN A 9 4.480 4.050 -9.007 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.492 3.426 -10.192 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.185 1.954 -9.542 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.390 1.491 -8.926 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.835 1.358 -10.192 1.00 0.00 H new ATOM 125 N ALA A 10 2.916 5.123 -6.521 1.00 0.00 N ATOM 126 CA ALA A 10 2.201 6.235 -5.904 1.00 0.00 C ATOM 127 C ALA A 10 2.870 7.624 -6.022 1.00 0.00 C ATOM 128 O ALA A 10 2.647 8.481 -5.179 1.00 0.00 O ATOM 129 CB ALA A 10 1.955 5.892 -4.436 1.00 0.00 C ATOM 0 H ALA A 10 3.369 4.487 -5.865 1.00 0.00 H new ATOM 0 HA ALA A 10 1.273 6.343 -6.466 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.421 6.712 -3.955 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.359 4.982 -4.370 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.910 5.737 -3.934 1.00 0.00 H new ATOM 135 N GLU A 11 3.685 7.825 -7.077 1.00 0.00 N ATOM 136 CA GLU A 11 4.316 9.122 -7.343 1.00 0.00 C ATOM 137 C GLU A 11 5.077 9.715 -6.130 1.00 0.00 C ATOM 138 O GLU A 11 5.131 10.921 -5.936 1.00 0.00 O ATOM 139 CB GLU A 11 3.247 10.091 -7.885 1.00 0.00 C ATOM 140 CG GLU A 11 2.684 9.642 -9.254 1.00 0.00 C ATOM 141 CD GLU A 11 1.200 9.978 -9.472 1.00 0.00 C ATOM 142 OE1 GLU A 11 0.558 10.575 -8.608 1.00 0.00 O ATOM 143 OE2 GLU A 11 0.634 9.554 -10.480 1.00 0.00 O ATOM 0 H GLU A 11 3.918 7.101 -7.756 1.00 0.00 H new ATOM 0 HA GLU A 11 5.091 8.966 -8.093 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.431 10.166 -7.166 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.679 11.087 -7.982 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.270 10.110 -10.045 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.818 8.565 -9.353 1.00 0.00 H new ATOM 150 N GLY A 12 5.680 8.798 -5.342 1.00 0.00 N ATOM 151 CA GLY A 12 6.486 9.228 -4.189 1.00 0.00 C ATOM 152 C GLY A 12 5.644 9.452 -2.918 1.00 0.00 C ATOM 153 O GLY A 12 6.188 9.751 -1.862 1.00 0.00 O ATOM 0 H GLY A 12 5.625 7.789 -5.479 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.249 8.477 -3.985 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.007 10.152 -4.441 1.00 0.00 H new ATOM 157 N GLN A 13 4.308 9.300 -3.043 1.00 0.00 N ATOM 158 CA GLN A 13 3.459 9.478 -1.867 1.00 0.00 C ATOM 159 C GLN A 13 3.801 8.382 -0.829 1.00 0.00 C ATOM 160 O GLN A 13 3.844 7.207 -1.163 1.00 0.00 O ATOM 161 CB GLN A 13 1.964 9.382 -2.229 1.00 0.00 C ATOM 162 CG GLN A 13 1.434 10.577 -3.046 1.00 0.00 C ATOM 163 CD GLN A 13 1.380 11.839 -2.177 1.00 0.00 C ATOM 164 OE1 GLN A 13 2.317 12.619 -2.108 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.234 11.985 -1.502 1.00 0.00 N ATOM 0 H GLN A 13 3.820 9.065 -3.908 1.00 0.00 H new ATOM 0 HA GLN A 13 3.646 10.470 -1.457 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.797 8.466 -2.796 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.384 9.299 -1.310 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.078 10.749 -3.909 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.440 10.350 -3.430 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.510 11.295 -1.605 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.105 12.786 -0.884 1.00 0.00 H new ATOM 174 N PRO A 14 4.050 8.792 0.442 1.00 0.00 N ATOM 175 CA PRO A 14 4.460 7.849 1.476 1.00 0.00 C ATOM 176 C PRO A 14 3.318 6.890 1.849 1.00 0.00 C ATOM 177 O PRO A 14 2.160 7.294 1.861 1.00 0.00 O ATOM 178 CB PRO A 14 4.838 8.749 2.663 1.00 0.00 C ATOM 179 CG PRO A 14 4.054 10.048 2.450 1.00 0.00 C ATOM 180 CD PRO A 14 3.938 10.166 0.930 1.00 0.00 C ATOM 0 HA PRO A 14 5.280 7.208 1.153 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.574 8.281 3.611 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.911 8.937 2.688 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.073 10.004 2.923 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.576 10.904 2.878 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.988 10.614 0.639 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.726 10.797 0.520 1.00 0.00 H new ATOM 188 N CYS A 15 3.693 5.619 2.159 1.00 0.00 N ATOM 189 CA CYS A 15 2.685 4.608 2.532 1.00 0.00 C ATOM 190 C CYS A 15 1.645 5.185 3.501 1.00 0.00 C ATOM 191 O CYS A 15 1.930 6.032 4.350 1.00 0.00 O ATOM 192 CB CYS A 15 3.297 3.429 3.306 1.00 0.00 C ATOM 193 SG CYS A 15 4.246 2.244 2.328 1.00 0.00 S ATOM 0 H CYS A 15 4.657 5.284 2.157 1.00 0.00 H new ATOM 0 HA CYS A 15 2.251 4.291 1.583 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.946 3.830 4.084 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.491 2.893 3.808 1.00 0.00 H new ATOM 198 N LYS A 16 0.413 4.679 3.314 1.00 0.00 N ATOM 199 CA LYS A 16 -0.687 5.149 4.130 1.00 0.00 C ATOM 200 C LYS A 16 -1.217 3.997 4.963 1.00 0.00 C ATOM 201 O LYS A 16 -1.610 2.955 4.464 1.00 0.00 O ATOM 202 CB LYS A 16 -1.739 5.800 3.220 1.00 0.00 C ATOM 203 CG LYS A 16 -2.662 6.847 3.908 1.00 0.00 C ATOM 204 CD LYS A 16 -1.895 8.111 4.363 1.00 0.00 C ATOM 205 CE LYS A 16 -0.958 8.018 5.578 1.00 0.00 C ATOM 206 NZ LYS A 16 0.490 7.981 5.308 1.00 0.00 N ATOM 0 H LYS A 16 0.172 3.967 2.624 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.368 5.916 4.836 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.226 6.284 2.389 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.363 5.014 2.795 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.454 7.137 3.217 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.144 6.389 4.772 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.303 8.459 3.517 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.633 8.885 4.575 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.159 8.871 6.226 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.220 7.121 6.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.993 7.651 6.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.679 7.332 4.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.821 8.935 5.059 1.00 0.00 H new ATOM 220 N PHE A 17 -1.144 4.261 6.276 1.00 0.00 N ATOM 221 CA PHE A 17 -1.584 3.303 7.273 1.00 0.00 C ATOM 222 C PHE A 17 -2.541 4.095 8.178 1.00 0.00 C ATOM 223 O PHE A 17 -2.147 5.150 8.666 1.00 0.00 O ATOM 224 CB PHE A 17 -0.391 2.789 8.118 1.00 0.00 C ATOM 225 CG PHE A 17 0.686 2.058 7.350 1.00 0.00 C ATOM 226 CD1 PHE A 17 0.390 1.151 6.338 1.00 0.00 C ATOM 227 CD2 PHE A 17 2.022 2.261 7.675 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.401 0.469 5.674 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.033 1.578 7.017 1.00 0.00 C ATOM 230 CZ PHE A 17 2.730 0.676 6.015 1.00 0.00 C ATOM 0 H PHE A 17 -0.783 5.133 6.662 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.049 2.432 6.812 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.064 3.639 8.627 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.776 2.124 8.891 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.640 0.975 6.065 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.277 2.964 8.454 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.151 -0.227 4.887 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.064 1.752 7.289 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.516 0.140 5.505 1.00 0.00 H new ATOM 240 N PRO A 18 -3.790 3.600 8.382 1.00 0.00 N ATOM 241 CA PRO A 18 -4.371 2.412 7.754 1.00 0.00 C ATOM 242 C PRO A 18 -4.926 2.708 6.341 1.00 0.00 C ATOM 243 O PRO A 18 -5.528 3.751 6.117 1.00 0.00 O ATOM 244 CB PRO A 18 -5.528 2.048 8.692 1.00 0.00 C ATOM 245 CG PRO A 18 -5.969 3.386 9.293 1.00 0.00 C ATOM 246 CD PRO A 18 -4.687 4.223 9.354 1.00 0.00 C ATOM 0 HA PRO A 18 -3.632 1.622 7.623 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.343 1.569 8.150 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.207 1.351 9.466 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.728 3.867 8.676 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.403 3.252 10.284 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.882 5.265 9.101 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.255 4.213 10.355 1.00 0.00 H new ATOM 254 N PHE A 19 -4.711 1.746 5.417 1.00 0.00 N ATOM 255 CA PHE A 19 -5.276 1.848 4.068 1.00 0.00 C ATOM 256 C PHE A 19 -6.347 0.754 3.960 1.00 0.00 C ATOM 257 O PHE A 19 -6.206 -0.334 4.507 1.00 0.00 O ATOM 258 CB PHE A 19 -4.251 1.725 2.917 1.00 0.00 C ATOM 259 CG PHE A 19 -3.539 0.346 2.851 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.494 0.028 3.750 1.00 0.00 C ATOM 261 CD2 PHE A 19 -3.875 -0.645 1.896 1.00 0.00 C ATOM 262 CE1 PHE A 19 -1.761 -1.177 3.623 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.162 -1.831 1.798 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.096 -2.087 2.638 1.00 0.00 C ATOM 0 H PHE A 19 -4.158 0.905 5.583 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.684 2.851 3.945 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.760 1.906 1.970 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.499 2.506 3.029 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.251 0.716 4.547 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.706 -0.473 1.228 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.941 -1.385 4.295 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.444 -2.563 1.056 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.525 -2.997 2.525 1.00 0.00 H new ATOM 274 N ARG A 20 -7.435 1.113 3.259 1.00 0.00 N ATOM 275 CA ARG A 20 -8.578 0.220 3.106 1.00 0.00 C ATOM 276 C ARG A 20 -8.541 -0.394 1.694 1.00 0.00 C ATOM 277 O ARG A 20 -8.505 0.322 0.700 1.00 0.00 O ATOM 278 CB ARG A 20 -9.848 1.063 3.325 1.00 0.00 C ATOM 279 CG ARG A 20 -11.078 0.292 3.819 1.00 0.00 C ATOM 280 CD ARG A 20 -11.674 -0.753 2.826 1.00 0.00 C ATOM 281 NE ARG A 20 -11.600 -0.388 1.385 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.116 0.744 0.865 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.681 1.680 1.613 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.033 0.931 -0.438 1.00 0.00 N ATOM 0 H ARG A 20 -7.540 2.014 2.793 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.560 -0.598 3.826 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.621 1.849 4.045 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.103 1.555 2.386 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.813 -0.224 4.742 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.857 1.012 4.069 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.155 -1.701 2.969 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.719 -0.920 3.087 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.130 -1.034 0.751 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.738 1.559 2.624 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.059 2.522 1.178 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.586 0.228 -1.027 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.415 1.779 -0.857 1.00 0.00 H new ATOM 298 N PHE A 21 -8.547 -1.738 1.665 1.00 0.00 N ATOM 299 CA PHE A 21 -8.484 -2.504 0.422 1.00 0.00 C ATOM 300 C PHE A 21 -9.424 -3.716 0.584 1.00 0.00 C ATOM 301 O PHE A 21 -9.513 -4.306 1.648 1.00 0.00 O ATOM 302 CB PHE A 21 -7.018 -2.910 0.220 1.00 0.00 C ATOM 303 CG PHE A 21 -6.818 -4.006 -0.787 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.220 -3.842 -2.100 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.203 -5.191 -0.419 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.933 -4.800 -3.064 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.924 -6.165 -1.367 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.270 -5.964 -2.698 1.00 0.00 C ATOM 0 H PHE A 21 -8.596 -2.316 2.504 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.806 -1.944 -0.456 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.450 -2.035 -0.094 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.606 -3.231 1.177 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.766 -2.954 -2.381 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.938 -5.358 0.615 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.224 -4.641 -4.092 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.437 -7.082 -1.070 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.025 -6.708 -3.442 1.00 0.00 H new ATOM 318 N GLN A 22 -10.148 -4.045 -0.494 1.00 0.00 N ATOM 319 CA GLN A 22 -11.110 -5.151 -0.505 1.00 0.00 C ATOM 320 C GLN A 22 -12.196 -5.040 0.601 1.00 0.00 C ATOM 321 O GLN A 22 -12.817 -6.031 0.959 1.00 0.00 O ATOM 322 CB GLN A 22 -10.452 -6.555 -0.363 1.00 0.00 C ATOM 323 CG GLN A 22 -9.376 -6.938 -1.402 1.00 0.00 C ATOM 324 CD GLN A 22 -8.542 -8.161 -0.962 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.352 -9.086 -1.738 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.056 -8.151 0.288 1.00 0.00 N ATOM 0 H GLN A 22 -10.082 -3.550 -1.383 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.571 -5.059 -1.488 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.003 -6.619 0.628 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.243 -7.304 -0.403 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.857 -7.154 -2.356 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.713 -6.088 -1.564 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.240 -7.357 0.901 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.502 -8.938 0.626 1.00 0.00 H new ATOM 335 N GLY A 23 -12.386 -3.819 1.141 1.00 0.00 N ATOM 336 CA GLY A 23 -13.366 -3.660 2.221 1.00 0.00 C ATOM 337 C GLY A 23 -12.773 -3.928 3.626 1.00 0.00 C ATOM 338 O GLY A 23 -13.471 -3.842 4.628 1.00 0.00 O ATOM 0 H GLY A 23 -11.897 -2.969 0.861 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.769 -2.648 2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.200 -4.341 2.050 1.00 0.00 H new ATOM 342 N THR A 24 -11.463 -4.231 3.642 1.00 0.00 N ATOM 343 CA THR A 24 -10.703 -4.545 4.849 1.00 0.00 C ATOM 344 C THR A 24 -9.669 -3.430 5.097 1.00 0.00 C ATOM 345 O THR A 24 -9.132 -2.847 4.166 1.00 0.00 O ATOM 346 CB THR A 24 -9.994 -5.888 4.585 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.001 -6.818 4.218 1.00 0.00 O ATOM 348 CG2 THR A 24 -9.206 -6.411 5.798 1.00 0.00 C ATOM 0 H THR A 24 -10.897 -4.263 2.794 1.00 0.00 H new ATOM 0 HA THR A 24 -11.344 -4.616 5.728 1.00 0.00 H new ATOM 0 HB THR A 24 -9.255 -5.748 3.796 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.591 -7.690 4.039 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.732 -7.359 5.543 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.441 -5.686 6.075 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.886 -6.559 6.637 1.00 0.00 H new ATOM 356 N SER A 25 -9.416 -3.164 6.391 1.00 0.00 N ATOM 357 CA SER A 25 -8.444 -2.163 6.809 1.00 0.00 C ATOM 358 C SER A 25 -7.095 -2.859 7.093 1.00 0.00 C ATOM 359 O SER A 25 -7.036 -3.903 7.730 1.00 0.00 O ATOM 360 CB SER A 25 -9.014 -1.489 8.065 1.00 0.00 C ATOM 361 OG SER A 25 -9.800 -2.438 8.782 1.00 0.00 O ATOM 0 H SER A 25 -9.881 -3.639 7.165 1.00 0.00 H new ATOM 0 HA SER A 25 -8.266 -1.411 6.040 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.205 -1.118 8.694 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.623 -0.628 7.788 1.00 0.00 H new ATOM 0 HG SER A 25 -10.167 -2.017 9.587 1.00 0.00 H new ATOM 367 N TYR A 26 -6.027 -2.227 6.570 1.00 0.00 N ATOM 368 CA TYR A 26 -4.666 -2.735 6.701 1.00 0.00 C ATOM 369 C TYR A 26 -3.771 -1.640 7.284 1.00 0.00 C ATOM 370 O TYR A 26 -3.815 -0.503 6.835 1.00 0.00 O ATOM 371 CB TYR A 26 -4.123 -3.069 5.311 1.00 0.00 C ATOM 372 CG TYR A 26 -4.924 -4.137 4.629 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.011 -3.806 3.831 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.581 -5.473 4.775 1.00 0.00 C ATOM 375 CE1 TYR A 26 -6.723 -4.802 3.187 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.303 -6.462 4.127 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.383 -6.131 3.328 1.00 0.00 C ATOM 378 OH TYR A 26 -7.120 -7.089 2.658 1.00 0.00 O ATOM 0 H TYR A 26 -6.093 -1.353 6.048 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.673 -3.615 7.344 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.125 -2.169 4.697 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.086 -3.394 5.397 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.300 -2.772 3.713 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.743 -5.745 5.400 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.562 -4.534 2.562 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.021 -7.498 4.246 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.799 -7.981 2.906 1.00 0.00 H new ATOM 388 N ASP A 27 -2.952 -2.049 8.273 1.00 0.00 N ATOM 389 CA ASP A 27 -2.021 -1.127 8.929 1.00 0.00 C ATOM 390 C ASP A 27 -0.571 -1.652 8.803 1.00 0.00 C ATOM 391 O ASP A 27 0.285 -1.425 9.645 1.00 0.00 O ATOM 392 CB ASP A 27 -2.478 -0.947 10.390 1.00 0.00 C ATOM 393 CG ASP A 27 -2.118 0.445 10.936 1.00 0.00 C ATOM 394 OD1 ASP A 27 -2.595 1.430 10.373 1.00 0.00 O ATOM 395 OD2 ASP A 27 -1.386 0.531 11.919 1.00 0.00 O ATOM 0 H ASP A 27 -2.920 -3.005 8.628 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.027 -0.149 8.448 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.556 -1.094 10.454 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.014 -1.712 11.012 1.00 0.00 H new ATOM 400 N SER A 28 -0.347 -2.395 7.699 1.00 0.00 N ATOM 401 CA SER A 28 0.971 -2.956 7.423 1.00 0.00 C ATOM 402 C SER A 28 0.936 -3.425 5.965 1.00 0.00 C ATOM 403 O SER A 28 -0.134 -3.509 5.369 1.00 0.00 O ATOM 404 CB SER A 28 1.276 -4.117 8.400 1.00 0.00 C ATOM 405 OG SER A 28 0.258 -5.103 8.344 1.00 0.00 O ATOM 0 H SER A 28 -1.057 -2.612 7.000 1.00 0.00 H new ATOM 0 HA SER A 28 1.766 -2.224 7.566 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.237 -4.566 8.150 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.359 -3.731 9.416 1.00 0.00 H new ATOM 0 HG SER A 28 0.471 -5.829 8.967 1.00 0.00 H new ATOM 411 N CYS A 29 2.135 -3.689 5.417 1.00 0.00 N ATOM 412 CA CYS A 29 2.222 -4.117 4.025 1.00 0.00 C ATOM 413 C CYS A 29 1.519 -5.491 3.826 1.00 0.00 C ATOM 414 O CYS A 29 1.695 -6.377 4.658 1.00 0.00 O ATOM 415 CB CYS A 29 3.688 -4.301 3.665 1.00 0.00 C ATOM 416 SG CYS A 29 4.758 -2.946 4.177 1.00 0.00 S ATOM 0 H CYS A 29 3.027 -3.615 5.905 1.00 0.00 H new ATOM 0 HA CYS A 29 1.742 -3.364 3.400 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.048 -5.224 4.120 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.771 -4.425 2.585 1.00 0.00 H new ATOM 421 N THR A 30 0.766 -5.665 2.716 1.00 0.00 N ATOM 422 CA THR A 30 0.113 -6.951 2.427 1.00 0.00 C ATOM 423 C THR A 30 0.667 -7.514 1.109 1.00 0.00 C ATOM 424 O THR A 30 1.259 -6.794 0.322 1.00 0.00 O ATOM 425 CB THR A 30 -1.418 -6.801 2.364 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.951 -8.106 2.200 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.889 -5.879 1.215 1.00 0.00 C ATOM 0 H THR A 30 0.600 -4.940 2.018 1.00 0.00 H new ATOM 0 HA THR A 30 0.332 -7.648 3.236 1.00 0.00 H new ATOM 0 HB THR A 30 -1.771 -6.329 3.281 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.919 -8.049 2.059 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.977 -5.814 1.224 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.465 -4.884 1.350 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.558 -6.289 0.261 1.00 0.00 H new ATOM 435 N THR A 31 0.438 -8.828 0.920 1.00 0.00 N ATOM 436 CA THR A 31 0.879 -9.528 -0.291 1.00 0.00 C ATOM 437 C THR A 31 -0.304 -9.836 -1.221 1.00 0.00 C ATOM 438 O THR A 31 -0.131 -10.342 -2.323 1.00 0.00 O ATOM 439 CB THR A 31 1.651 -10.819 0.068 1.00 0.00 C ATOM 440 OG1 THR A 31 1.944 -10.824 1.461 1.00 0.00 O ATOM 441 CG2 THR A 31 2.945 -10.931 -0.759 1.00 0.00 C ATOM 0 H THR A 31 -0.049 -9.421 1.592 1.00 0.00 H new ATOM 0 HA THR A 31 1.558 -8.865 -0.828 1.00 0.00 H new ATOM 0 HB THR A 31 1.029 -11.682 -0.170 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.432 -11.643 1.690 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.471 -11.847 -0.489 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.698 -10.954 -1.820 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.584 -10.072 -0.554 1.00 0.00 H new ATOM 449 N GLU A 32 -1.517 -9.518 -0.734 1.00 0.00 N ATOM 450 CA GLU A 32 -2.702 -9.794 -1.539 1.00 0.00 C ATOM 451 C GLU A 32 -2.622 -9.051 -2.887 1.00 0.00 C ATOM 452 O GLU A 32 -2.576 -7.829 -2.933 1.00 0.00 O ATOM 453 CB GLU A 32 -3.924 -9.297 -0.768 1.00 0.00 C ATOM 454 CG GLU A 32 -4.223 -10.103 0.509 1.00 0.00 C ATOM 455 CD GLU A 32 -5.099 -9.264 1.444 1.00 0.00 C ATOM 456 OE1 GLU A 32 -4.695 -8.158 1.783 1.00 0.00 O ATOM 457 OE2 GLU A 32 -6.184 -9.690 1.824 1.00 0.00 O ATOM 0 H GLU A 32 -1.692 -9.088 0.174 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.771 -10.864 -1.734 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.772 -8.252 -0.499 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.795 -9.335 -1.422 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.730 -11.034 0.255 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.293 -10.373 1.009 1.00 0.00 H new ATOM 464 N GLY A 33 -2.612 -9.857 -3.965 1.00 0.00 N ATOM 465 CA GLY A 33 -2.570 -9.294 -5.312 1.00 0.00 C ATOM 466 C GLY A 33 -1.196 -9.423 -5.982 1.00 0.00 C ATOM 467 O GLY A 33 -1.083 -9.207 -7.181 1.00 0.00 O ATOM 0 H GLY A 33 -2.632 -10.876 -3.925 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.316 -9.793 -5.930 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.847 -8.241 -5.267 1.00 0.00 H new ATOM 471 N ARG A 34 -0.169 -9.789 -5.185 1.00 0.00 N ATOM 472 CA ARG A 34 1.165 -9.943 -5.806 1.00 0.00 C ATOM 473 C ARG A 34 1.620 -11.400 -5.682 1.00 0.00 C ATOM 474 O ARG A 34 1.554 -12.017 -4.628 1.00 0.00 O ATOM 475 CB ARG A 34 2.191 -9.055 -5.097 1.00 0.00 C ATOM 476 CG ARG A 34 1.870 -7.562 -5.248 1.00 0.00 C ATOM 477 CD ARG A 34 3.116 -6.684 -5.013 1.00 0.00 C ATOM 478 NE ARG A 34 3.953 -6.713 -6.224 1.00 0.00 N ATOM 479 CZ ARG A 34 3.868 -5.775 -7.197 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.018 -4.761 -7.084 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.639 -5.883 -8.270 1.00 0.00 N ATOM 0 H ARG A 34 -0.224 -9.972 -4.183 1.00 0.00 H new ATOM 0 HA ARG A 34 1.094 -9.652 -6.854 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.222 -9.313 -4.038 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.183 -9.254 -5.503 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.475 -7.374 -6.246 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.090 -7.284 -4.539 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.819 -5.661 -4.784 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.680 -7.051 -4.156 1.00 0.00 H new ATOM 0 HE ARG A 34 4.625 -7.472 -6.335 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.423 -4.684 -6.259 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.961 -4.059 -7.822 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.287 -6.666 -8.356 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.584 -5.183 -9.010 1.00 0.00 H new ATOM 495 N THR A 35 2.115 -11.888 -6.829 1.00 0.00 N ATOM 496 CA THR A 35 2.617 -13.245 -6.959 1.00 0.00 C ATOM 497 C THR A 35 4.138 -13.232 -7.212 1.00 0.00 C ATOM 498 O THR A 35 4.717 -14.232 -7.615 1.00 0.00 O ATOM 499 CB THR A 35 1.869 -13.855 -8.153 1.00 0.00 C ATOM 500 OG1 THR A 35 1.842 -12.857 -9.165 1.00 0.00 O ATOM 501 CG2 THR A 35 0.433 -14.245 -7.764 1.00 0.00 C ATOM 0 H THR A 35 2.174 -11.343 -7.689 1.00 0.00 H new ATOM 0 HA THR A 35 2.453 -13.826 -6.051 1.00 0.00 H new ATOM 0 HB THR A 35 2.368 -14.762 -8.495 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.373 -13.203 -9.953 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.074 -14.674 -8.628 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.461 -14.978 -6.958 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.107 -13.359 -7.430 1.00 0.00 H new ATOM 509 N ASP A 36 4.746 -12.057 -6.938 1.00 0.00 N ATOM 510 CA ASP A 36 6.180 -11.863 -7.156 1.00 0.00 C ATOM 511 C ASP A 36 6.980 -11.886 -5.835 1.00 0.00 C ATOM 512 O ASP A 36 8.202 -11.797 -5.841 1.00 0.00 O ATOM 513 CB ASP A 36 6.401 -10.549 -7.931 1.00 0.00 C ATOM 514 CG ASP A 36 5.878 -9.285 -7.227 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.495 -9.338 -6.060 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.855 -8.231 -7.857 1.00 0.00 O ATOM 0 H ASP A 36 4.262 -11.239 -6.568 1.00 0.00 H new ATOM 0 HA ASP A 36 6.557 -12.696 -7.749 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.468 -10.429 -8.116 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.916 -10.632 -8.904 1.00 0.00 H new ATOM 521 N GLY A 37 6.240 -12.058 -4.716 1.00 0.00 N ATOM 522 CA GLY A 37 6.883 -12.198 -3.412 1.00 0.00 C ATOM 523 C GLY A 37 6.916 -10.914 -2.580 1.00 0.00 C ATOM 524 O GLY A 37 7.269 -10.950 -1.408 1.00 0.00 O ATOM 0 H GLY A 37 5.221 -12.101 -4.699 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.362 -12.970 -2.845 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.905 -12.546 -3.560 1.00 0.00 H new ATOM 528 N TYR A 38 6.577 -9.780 -3.220 1.00 0.00 N ATOM 529 CA TYR A 38 6.714 -8.505 -2.513 1.00 0.00 C ATOM 530 C TYR A 38 5.399 -8.091 -1.841 1.00 0.00 C ATOM 531 O TYR A 38 4.305 -8.370 -2.315 1.00 0.00 O ATOM 532 CB TYR A 38 7.285 -7.460 -3.491 1.00 0.00 C ATOM 533 CG TYR A 38 8.459 -8.058 -4.228 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.515 -8.653 -3.550 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.487 -8.102 -5.610 1.00 0.00 C ATOM 536 CE1 TYR A 38 10.514 -9.317 -4.225 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.483 -8.766 -6.288 1.00 0.00 C ATOM 538 CZ TYR A 38 10.503 -9.395 -5.602 1.00 0.00 C ATOM 539 OH TYR A 38 11.478 -10.100 -6.272 1.00 0.00 O ATOM 0 H TYR A 38 6.225 -9.722 -4.175 1.00 0.00 H new ATOM 0 HA TYR A 38 7.419 -8.599 -1.687 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.517 -7.149 -4.199 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.598 -6.568 -2.947 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.553 -8.594 -2.472 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.709 -7.604 -6.170 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.315 -9.782 -3.670 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.467 -8.796 -7.367 1.00 0.00 H new ATOM 0 HH TYR A 38 11.314 -10.049 -7.237 1.00 0.00 H new ATOM 549 N ARG A 39 5.597 -7.417 -0.692 1.00 0.00 N ATOM 550 CA ARG A 39 4.436 -6.910 0.073 1.00 0.00 C ATOM 551 C ARG A 39 4.344 -5.410 -0.262 1.00 0.00 C ATOM 552 O ARG A 39 5.367 -4.736 -0.328 1.00 0.00 O ATOM 553 CB ARG A 39 4.674 -7.157 1.579 1.00 0.00 C ATOM 554 CG ARG A 39 4.776 -8.638 1.967 1.00 0.00 C ATOM 555 CD ARG A 39 4.906 -8.800 3.499 1.00 0.00 C ATOM 556 NE ARG A 39 3.653 -8.450 4.186 1.00 0.00 N ATOM 557 CZ ARG A 39 2.734 -9.353 4.599 1.00 0.00 C ATOM 558 NH1 ARG A 39 2.916 -10.653 4.396 1.00 0.00 N ATOM 559 NH2 ARG A 39 1.642 -8.917 5.218 1.00 0.00 N ATOM 0 H ARG A 39 6.510 -7.215 -0.284 1.00 0.00 H new ATOM 0 HA ARG A 39 3.502 -7.411 -0.183 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.592 -6.651 1.878 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.861 -6.701 2.143 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.893 -9.172 1.615 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.638 -9.088 1.475 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.177 -9.829 3.736 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.713 -8.166 3.866 1.00 0.00 H new ATOM 0 HE ARG A 39 3.465 -7.463 4.362 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.758 -10.982 3.923 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.214 -11.322 4.713 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.509 -7.918 5.374 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.937 -9.581 5.537 1.00 0.00 H new ATOM 573 N TRP A 40 3.103 -4.933 -0.500 1.00 0.00 N ATOM 574 CA TRP A 40 2.842 -3.551 -0.874 1.00 0.00 C ATOM 575 C TRP A 40 1.954 -2.874 0.186 1.00 0.00 C ATOM 576 O TRP A 40 1.312 -3.536 0.994 1.00 0.00 O ATOM 577 CB TRP A 40 2.166 -3.524 -2.262 1.00 0.00 C ATOM 578 CG TRP A 40 0.814 -4.224 -2.249 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.597 -5.593 -2.439 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.494 -3.638 -2.060 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.728 -5.856 -2.384 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.432 -4.690 -2.150 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.931 -2.363 -1.819 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.766 -4.441 -2.008 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.298 -2.099 -1.666 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.216 -3.147 -1.762 1.00 0.00 C ATOM 0 H TRP A 40 2.262 -5.506 -0.435 1.00 0.00 H new ATOM 0 HA TRP A 40 3.780 -2.998 -0.926 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.036 -2.490 -2.583 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.817 -4.005 -2.992 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.371 -6.328 -2.605 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.146 -6.779 -2.498 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.217 -1.556 -1.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.476 -5.251 -2.087 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.640 -1.092 -1.475 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.272 -2.954 -1.646 1.00 0.00 H new ATOM 597 N CYS A 41 1.944 -1.527 0.128 1.00 0.00 N ATOM 598 CA CYS A 41 1.110 -0.710 0.998 1.00 0.00 C ATOM 599 C CYS A 41 0.271 0.225 0.117 1.00 0.00 C ATOM 600 O CYS A 41 0.737 0.700 -0.913 1.00 0.00 O ATOM 601 CB CYS A 41 1.989 0.140 1.921 1.00 0.00 C ATOM 602 SG CYS A 41 2.911 1.428 1.017 1.00 0.00 S ATOM 0 H CYS A 41 2.515 -0.988 -0.524 1.00 0.00 H new ATOM 0 HA CYS A 41 0.471 -1.352 1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.364 0.610 2.680 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.693 -0.507 2.444 1.00 0.00 H new ATOM 607 N GLY A 42 -0.972 0.481 0.565 1.00 0.00 N ATOM 608 CA GLY A 42 -1.788 1.453 -0.154 1.00 0.00 C ATOM 609 C GLY A 42 -1.293 2.848 0.242 1.00 0.00 C ATOM 610 O GLY A 42 -0.657 3.010 1.278 1.00 0.00 O ATOM 0 H GLY A 42 -1.409 0.049 1.380 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.701 1.306 -1.231 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.841 1.333 0.100 1.00 0.00 H new ATOM 614 N THR A 43 -1.603 3.833 -0.621 1.00 0.00 N ATOM 615 CA THR A 43 -1.130 5.197 -0.358 1.00 0.00 C ATOM 616 C THR A 43 -2.277 6.184 -0.122 1.00 0.00 C ATOM 617 O THR A 43 -2.086 7.392 -0.163 1.00 0.00 O ATOM 618 CB THR A 43 -0.212 5.660 -1.509 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.155 4.712 -2.556 1.00 0.00 O ATOM 620 CG2 THR A 43 1.225 5.818 -1.029 1.00 0.00 C ATOM 0 H THR A 43 -2.155 3.716 -1.471 1.00 0.00 H new ATOM 0 HA THR A 43 -0.557 5.179 0.569 1.00 0.00 H new ATOM 0 HB THR A 43 -0.635 6.602 -1.857 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.055 4.566 -2.915 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.852 6.145 -1.859 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.263 6.560 -0.231 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.590 4.862 -0.653 1.00 0.00 H new ATOM 628 N THR A 44 -3.462 5.615 0.143 1.00 0.00 N ATOM 629 CA THR A 44 -4.626 6.433 0.426 1.00 0.00 C ATOM 630 C THR A 44 -5.452 5.666 1.456 1.00 0.00 C ATOM 631 O THR A 44 -5.188 4.504 1.746 1.00 0.00 O ATOM 632 CB THR A 44 -5.426 6.692 -0.864 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.828 5.441 -1.406 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.601 7.484 -1.890 1.00 0.00 C ATOM 0 H THR A 44 -3.628 4.609 0.165 1.00 0.00 H new ATOM 0 HA THR A 44 -4.345 7.411 0.816 1.00 0.00 H new ATOM 0 HB THR A 44 -6.302 7.295 -0.625 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.534 5.584 -2.070 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.197 7.648 -2.788 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.315 8.445 -1.463 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.704 6.921 -2.148 1.00 0.00 H new ATOM 642 N GLU A 45 -6.454 6.388 1.986 1.00 0.00 N ATOM 643 CA GLU A 45 -7.383 5.786 2.935 1.00 0.00 C ATOM 644 C GLU A 45 -8.229 4.710 2.221 1.00 0.00 C ATOM 645 O GLU A 45 -8.497 3.649 2.769 1.00 0.00 O ATOM 646 CB GLU A 45 -8.238 6.844 3.684 1.00 0.00 C ATOM 647 CG GLU A 45 -8.470 8.199 2.978 1.00 0.00 C ATOM 648 CD GLU A 45 -9.092 8.071 1.582 1.00 0.00 C ATOM 649 OE1 GLU A 45 -10.312 8.046 1.470 1.00 0.00 O ATOM 650 OE2 GLU A 45 -8.352 7.995 0.602 1.00 0.00 O ATOM 0 H GLU A 45 -6.633 7.370 1.774 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.809 5.292 3.719 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.212 6.402 3.894 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.763 7.042 4.645 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.119 8.816 3.600 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.518 8.722 2.895 1.00 0.00 H new ATOM 657 N ASP A 46 -8.600 5.040 0.968 1.00 0.00 N ATOM 658 CA ASP A 46 -9.395 4.139 0.126 1.00 0.00 C ATOM 659 C ASP A 46 -8.517 3.700 -1.057 1.00 0.00 C ATOM 660 O ASP A 46 -8.416 4.367 -2.081 1.00 0.00 O ATOM 661 CB ASP A 46 -10.699 4.828 -0.340 1.00 0.00 C ATOM 662 CG ASP A 46 -11.703 3.808 -0.869 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.423 3.148 -1.865 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.753 3.619 -0.258 1.00 0.00 O ATOM 0 H ASP A 46 -8.359 5.925 0.521 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.702 3.259 0.691 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.140 5.379 0.491 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.471 5.555 -1.119 1.00 0.00 H new ATOM 669 N TYR A 47 -7.860 2.543 -0.843 1.00 0.00 N ATOM 670 CA TYR A 47 -6.952 2.053 -1.887 1.00 0.00 C ATOM 671 C TYR A 47 -7.727 1.618 -3.135 1.00 0.00 C ATOM 672 O TYR A 47 -7.285 1.821 -4.260 1.00 0.00 O ATOM 673 CB TYR A 47 -6.113 0.863 -1.377 1.00 0.00 C ATOM 674 CG TYR A 47 -5.284 0.297 -2.497 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.140 0.942 -2.932 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.673 -0.869 -3.142 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.396 0.413 -3.968 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.916 -1.412 -4.166 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.763 -0.768 -4.582 1.00 0.00 C ATOM 680 OH TYR A 47 -2.973 -1.278 -5.591 1.00 0.00 O ATOM 0 H TYR A 47 -7.935 1.963 -0.007 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.288 2.878 -2.147 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.465 1.187 -0.563 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.769 0.092 -0.974 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.828 1.862 -2.460 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.585 -1.362 -2.839 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.511 0.933 -4.304 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.223 -2.333 -4.638 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.052 -0.965 -5.475 1.00 0.00 H new ATOM 690 N ASP A 48 -8.883 0.980 -2.872 1.00 0.00 N ATOM 691 CA ASP A 48 -9.660 0.427 -3.974 1.00 0.00 C ATOM 692 C ASP A 48 -9.977 1.508 -5.029 1.00 0.00 C ATOM 693 O ASP A 48 -9.935 1.276 -6.234 1.00 0.00 O ATOM 694 CB ASP A 48 -10.956 -0.228 -3.450 1.00 0.00 C ATOM 695 CG ASP A 48 -10.658 -1.412 -2.508 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.044 -2.377 -2.946 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.040 -1.368 -1.337 1.00 0.00 O ATOM 0 H ASP A 48 -9.280 0.843 -1.942 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.059 -0.343 -4.458 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.552 0.516 -2.921 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.554 -0.575 -4.292 1.00 0.00 H new ATOM 702 N ARG A 49 -10.291 2.705 -4.503 1.00 0.00 N ATOM 703 CA ARG A 49 -10.586 3.845 -5.360 1.00 0.00 C ATOM 704 C ARG A 49 -9.360 4.246 -6.224 1.00 0.00 C ATOM 705 O ARG A 49 -9.436 4.209 -7.449 1.00 0.00 O ATOM 706 CB ARG A 49 -11.115 5.008 -4.487 1.00 0.00 C ATOM 707 CG ARG A 49 -11.401 6.337 -5.215 1.00 0.00 C ATOM 708 CD ARG A 49 -10.640 7.503 -4.531 1.00 0.00 C ATOM 709 NE ARG A 49 -11.306 7.853 -3.268 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.676 7.991 -2.074 1.00 0.00 C ATOM 711 NH1 ARG A 49 -9.365 7.840 -1.934 1.00 0.00 N ATOM 712 NH2 ARG A 49 -11.397 8.265 -0.993 1.00 0.00 N ATOM 0 H ARG A 49 -10.344 2.898 -3.503 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.364 3.573 -6.073 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.034 4.680 -4.001 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.388 5.200 -3.698 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.098 6.260 -6.259 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.472 6.540 -5.208 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.606 7.214 -4.341 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.612 8.370 -5.192 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.315 8.003 -3.291 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -8.789 7.611 -2.744 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.934 7.953 -1.017 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -12.409 8.369 -1.068 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -10.939 8.372 -0.088 1.00 0.00 H new ATOM 726 N ASP A 50 -8.269 4.649 -5.543 1.00 0.00 N ATOM 727 CA ASP A 50 -7.091 5.201 -6.225 1.00 0.00 C ATOM 728 C ASP A 50 -6.270 4.192 -7.061 1.00 0.00 C ATOM 729 O ASP A 50 -5.883 4.474 -8.187 1.00 0.00 O ATOM 730 CB ASP A 50 -6.182 5.876 -5.184 1.00 0.00 C ATOM 731 CG ASP A 50 -6.969 6.946 -4.419 1.00 0.00 C ATOM 732 OD1 ASP A 50 -7.174 8.036 -4.941 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.386 6.678 -3.299 1.00 0.00 O ATOM 0 H ASP A 50 -8.183 4.601 -4.528 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.478 5.915 -6.952 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.795 5.131 -4.489 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.322 6.328 -5.678 1.00 0.00 H new ATOM 738 N LYS A 51 -5.984 3.037 -6.429 1.00 0.00 N ATOM 739 CA LYS A 51 -5.192 1.946 -7.020 1.00 0.00 C ATOM 740 C LYS A 51 -3.696 2.279 -7.123 1.00 0.00 C ATOM 741 O LYS A 51 -2.981 1.749 -7.967 1.00 0.00 O ATOM 742 CB LYS A 51 -5.694 1.468 -8.385 1.00 0.00 C ATOM 743 CG LYS A 51 -7.235 1.224 -8.341 1.00 0.00 C ATOM 744 CD LYS A 51 -7.875 2.009 -9.479 1.00 0.00 C ATOM 745 CE LYS A 51 -9.338 1.657 -9.754 1.00 0.00 C ATOM 746 NZ LYS A 51 -10.193 2.089 -8.657 1.00 0.00 N ATOM 0 H LYS A 51 -6.302 2.835 -5.481 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.329 1.127 -6.314 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.458 2.211 -9.147 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.181 0.548 -8.667 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.454 0.161 -8.442 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.643 1.544 -7.382 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.808 3.073 -9.251 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.298 1.841 -10.388 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.662 2.131 -10.681 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.437 0.581 -9.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.179 2.140 -8.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.124 1.408 -7.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.888 3.027 -8.328 1.00 0.00 H new ATOM 760 N LYS A 52 -3.265 3.187 -6.232 1.00 0.00 N ATOM 761 CA LYS A 52 -1.869 3.594 -6.231 1.00 0.00 C ATOM 762 C LYS A 52 -1.256 3.118 -4.905 1.00 0.00 C ATOM 763 O LYS A 52 -1.870 3.261 -3.848 1.00 0.00 O ATOM 764 CB LYS A 52 -1.768 5.118 -6.412 1.00 0.00 C ATOM 765 CG LYS A 52 -2.197 5.592 -7.824 1.00 0.00 C ATOM 766 CD LYS A 52 -1.002 6.030 -8.696 1.00 0.00 C ATOM 767 CE LYS A 52 -0.402 7.382 -8.262 1.00 0.00 C ATOM 768 NZ LYS A 52 -1.070 8.541 -8.848 1.00 0.00 N ATOM 0 H LYS A 52 -3.850 3.636 -5.527 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.318 3.148 -7.059 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.392 5.609 -5.665 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.741 5.433 -6.226 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.731 4.786 -8.326 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.894 6.424 -7.727 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.227 5.264 -8.652 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.324 6.099 -9.735 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.450 7.458 -7.176 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.653 7.405 -8.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.793 9.400 -8.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.792 8.634 -9.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.101 8.416 -8.786 1.00 0.00 H new ATOM 782 N TYR A 53 -0.067 2.490 -5.035 1.00 0.00 N ATOM 783 CA TYR A 53 0.617 1.849 -3.922 1.00 0.00 C ATOM 784 C TYR A 53 2.138 2.103 -3.965 1.00 0.00 C ATOM 785 O TYR A 53 2.713 2.649 -4.904 1.00 0.00 O ATOM 786 CB TYR A 53 0.354 0.321 -3.985 1.00 0.00 C ATOM 787 CG TYR A 53 0.968 -0.373 -5.176 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.272 -0.489 -6.371 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.235 -0.938 -5.089 1.00 0.00 C ATOM 790 CE1 TYR A 53 0.812 -1.182 -7.447 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.781 -1.629 -6.157 1.00 0.00 C ATOM 792 CZ TYR A 53 2.069 -1.765 -7.337 1.00 0.00 C ATOM 793 OH TYR A 53 2.623 -2.500 -8.372 1.00 0.00 O ATOM 0 H TYR A 53 0.435 2.421 -5.920 1.00 0.00 H new ATOM 0 HA TYR A 53 0.231 2.272 -2.994 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.739 -0.139 -3.075 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.723 0.151 -3.997 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.703 -0.034 -6.466 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.802 -0.836 -4.175 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.255 -1.268 -8.369 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.766 -2.064 -6.070 1.00 0.00 H new ATOM 0 HH TYR A 53 3.600 -2.435 -8.333 1.00 0.00 H new ATOM 803 N GLY A 54 2.725 1.589 -2.873 1.00 0.00 N ATOM 804 CA GLY A 54 4.168 1.562 -2.627 1.00 0.00 C ATOM 805 C GLY A 54 4.563 0.114 -2.244 1.00 0.00 C ATOM 806 O GLY A 54 3.689 -0.719 -2.031 1.00 0.00 O ATOM 0 H GLY A 54 2.188 1.168 -2.115 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.712 1.883 -3.516 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.431 2.253 -1.826 1.00 0.00 H new ATOM 810 N PHE A 55 5.887 -0.159 -2.148 1.00 0.00 N ATOM 811 CA PHE A 55 6.366 -1.486 -1.741 1.00 0.00 C ATOM 812 C PHE A 55 6.699 -1.333 -0.261 1.00 0.00 C ATOM 813 O PHE A 55 6.865 -0.220 0.216 1.00 0.00 O ATOM 814 CB PHE A 55 7.611 -1.994 -2.499 1.00 0.00 C ATOM 815 CG PHE A 55 7.296 -2.443 -3.901 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.770 -1.557 -4.828 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.540 -3.753 -4.298 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.509 -1.953 -6.130 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.266 -4.161 -5.596 1.00 0.00 C ATOM 820 CZ PHE A 55 6.755 -3.260 -6.519 1.00 0.00 C ATOM 0 H PHE A 55 6.626 0.516 -2.345 1.00 0.00 H new ATOM 0 HA PHE A 55 5.599 -2.227 -1.963 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.358 -1.201 -2.535 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.054 -2.823 -1.947 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.560 -0.540 -4.530 1.00 0.00 H new ATOM 0 HD2 PHE A 55 7.947 -4.460 -3.590 1.00 0.00 H new ATOM 0 HE1 PHE A 55 6.114 -1.243 -6.842 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.451 -5.184 -5.889 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.551 -3.575 -7.532 1.00 0.00 H new ATOM 830 N CYS A 56 6.719 -2.490 0.426 1.00 0.00 N ATOM 831 CA CYS A 56 6.878 -2.454 1.913 1.00 0.00 C ATOM 832 C CYS A 56 8.098 -1.619 2.363 1.00 0.00 C ATOM 833 O CYS A 56 9.231 -2.019 2.118 1.00 0.00 O ATOM 834 CB CYS A 56 7.105 -3.880 2.503 1.00 0.00 C ATOM 835 SG CYS A 56 6.570 -3.890 4.234 1.00 0.00 S ATOM 0 H CYS A 56 6.633 -3.420 0.015 1.00 0.00 H new ATOM 0 HA CYS A 56 5.951 -2.009 2.276 1.00 0.00 H new ATOM 0 HB2 CYS A 56 6.544 -4.619 1.931 1.00 0.00 H new ATOM 0 HB3 CYS A 56 8.158 -4.154 2.432 1.00 0.00 H new ATOM 840 N PRO A 57 7.863 -0.466 3.063 1.00 0.00 N ATOM 841 CA PRO A 57 8.982 0.254 3.663 1.00 0.00 C ATOM 842 C PRO A 57 9.169 0.002 5.168 1.00 0.00 C ATOM 843 O PRO A 57 10.101 0.497 5.787 1.00 0.00 O ATOM 844 CB PRO A 57 8.613 1.715 3.416 1.00 0.00 C ATOM 845 CG PRO A 57 7.088 1.734 3.202 1.00 0.00 C ATOM 846 CD PRO A 57 6.600 0.288 3.158 1.00 0.00 C ATOM 0 HA PRO A 57 9.929 -0.066 3.229 1.00 0.00 H new ATOM 0 HB2 PRO A 57 8.896 2.338 4.264 1.00 0.00 H new ATOM 0 HB3 PRO A 57 9.135 2.108 2.543 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.597 2.278 4.009 1.00 0.00 H new ATOM 0 HG3 PRO A 57 6.840 2.248 2.274 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.034 0.022 4.051 1.00 0.00 H new ATOM 0 HD3 PRO A 57 5.951 0.104 2.302 1.00 0.00 H new ATOM 854 N GLU A 58 8.220 -0.785 5.693 1.00 0.00 N ATOM 855 CA GLU A 58 8.159 -1.158 7.098 1.00 0.00 C ATOM 856 C GLU A 58 6.994 -2.142 7.259 1.00 0.00 C ATOM 857 O GLU A 58 5.930 -1.937 6.692 1.00 0.00 O ATOM 858 CB GLU A 58 7.911 0.085 7.973 1.00 0.00 C ATOM 859 CG GLU A 58 7.795 -0.203 9.482 1.00 0.00 C ATOM 860 CD GLU A 58 9.046 -0.910 10.027 1.00 0.00 C ATOM 861 OE1 GLU A 58 9.131 -2.131 9.897 1.00 0.00 O ATOM 862 OE2 GLU A 58 9.916 -0.235 10.571 1.00 0.00 O ATOM 0 H GLU A 58 7.463 -1.183 5.137 1.00 0.00 H new ATOM 0 HA GLU A 58 9.100 -1.610 7.411 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.724 0.793 7.814 1.00 0.00 H new ATOM 0 HB3 GLU A 58 6.995 0.571 7.638 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.643 0.733 10.020 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.918 -0.823 9.667 1.00 0.00 H new ATOM 869 N THR A 59 7.280 -3.195 8.043 1.00 0.00 N ATOM 870 CA THR A 59 6.404 -4.303 8.429 1.00 0.00 C ATOM 871 C THR A 59 7.294 -5.315 9.171 1.00 0.00 C ATOM 872 O THR A 59 6.959 -5.815 10.238 1.00 0.00 O ATOM 873 CB THR A 59 5.659 -4.988 7.250 1.00 0.00 C ATOM 874 OG1 THR A 59 4.632 -4.165 6.725 1.00 0.00 O ATOM 875 CG2 THR A 59 4.932 -6.278 7.658 1.00 0.00 C ATOM 0 H THR A 59 8.208 -3.297 8.455 1.00 0.00 H new ATOM 0 HA THR A 59 5.601 -3.909 9.051 1.00 0.00 H new ATOM 0 HB THR A 59 6.451 -5.188 6.529 1.00 0.00 H new ATOM 0 HG1 THR A 59 5.028 -3.467 6.162 1.00 0.00 H new ATOM 0 HG21 THR A 59 4.433 -6.705 6.788 1.00 0.00 H new ATOM 0 HG22 THR A 59 5.654 -6.994 8.050 1.00 0.00 H new ATOM 0 HG23 THR A 59 4.192 -6.051 8.426 1.00 0.00 H new ATOM 883 N ALA A 60 8.440 -5.569 8.515 1.00 0.00 N ATOM 884 CA ALA A 60 9.466 -6.477 8.996 1.00 0.00 C ATOM 885 C ALA A 60 10.687 -6.319 8.072 1.00 0.00 C ATOM 886 O ALA A 60 11.776 -6.743 8.454 1.00 0.00 O ATOM 887 CB ALA A 60 8.971 -7.930 8.968 1.00 0.00 C ATOM 888 OXT ALA A 60 10.529 -5.771 6.978 1.00 0.00 O ATOM 0 H ALA A 60 8.672 -5.136 7.621 1.00 0.00 H new ATOM 0 HA ALA A 60 9.722 -6.240 10.028 1.00 0.00 H new ATOM 0 HB1 ALA A 60 9.758 -8.590 9.333 1.00 0.00 H new ATOM 0 HB2 ALA A 60 8.092 -8.027 9.605 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.711 -8.206 7.946 1.00 0.00 H new TER 894 ALA A 60