USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 406 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 6 CYS SG : rot -135:sc= 0.239 USER MOD Set 1.2: A 9 CYS SG : rot 150:sc= 0.63 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -0.172 K(o=0.71,f=-1.1) USER MOD Set 1.4: A 30 HIS : no HD1:sc= 0.0107 X(o=0.71,f=0.31) USER MOD Single : A 3 LYS NZ :NH3+ 168:sc= 0.188 (180deg=0.146) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 130:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0686 USER MOD Single : A 12 TYR OH : rot 165:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.15 K(o=-2.1,f=-1.6) USER MOD Single : A 17 SER OG : rot 180:sc= -1.44! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 66:sc= 0.772 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.0165) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.0948 K(o=-0.095,f=-0.97) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.128 K(o=-0.13,f=-1.4!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 147:sc= -6.7! (180deg=-8!) USER MOD Single : A 45 GLN : amide:sc= -0.144 K(o=-0.14,f=-1.5) USER MOD Single : A 47 GLN : amide:sc= -0.217 K(o=-0.22,f=-1.4!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 94:sc= 0.00785 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -5.452 10.929 -11.745 1.00 0.00 N ATOM 35 CA LYS A 3 -5.991 9.948 -10.754 1.00 0.00 C ATOM 36 C LYS A 3 -4.861 9.038 -10.245 1.00 0.00 C ATOM 37 O LYS A 3 -3.949 8.709 -10.982 1.00 0.00 O ATOM 38 CB LYS A 3 -7.031 9.136 -11.527 1.00 0.00 C ATOM 39 CG LYS A 3 -8.146 10.066 -12.013 1.00 0.00 C ATOM 40 CD LYS A 3 -9.471 9.301 -12.058 1.00 0.00 C ATOM 41 CE LYS A 3 -9.667 8.704 -13.454 1.00 0.00 C ATOM 42 NZ LYS A 3 -10.665 7.614 -13.267 1.00 0.00 N ATOM 0 HA LYS A 3 -6.424 10.435 -9.880 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.562 8.638 -12.376 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.446 8.355 -10.889 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.233 10.925 -11.347 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.904 10.453 -13.003 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.472 8.509 -11.309 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.298 9.969 -11.817 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.028 9.454 -14.158 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.730 8.317 -13.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.005 7.292 -14.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.220 6.819 -12.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.467 7.970 -12.709 1.00 0.00 H new ATOM 56 N PHE A 4 -4.908 8.627 -8.994 1.00 0.00 N ATOM 57 CA PHE A 4 -3.826 7.741 -8.455 1.00 0.00 C ATOM 58 C PHE A 4 -4.356 6.307 -8.263 1.00 0.00 C ATOM 59 O PHE A 4 -5.551 6.086 -8.214 1.00 0.00 O ATOM 60 CB PHE A 4 -3.423 8.367 -7.111 1.00 0.00 C ATOM 61 CG PHE A 4 -2.353 7.527 -6.451 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.652 6.808 -5.288 1.00 0.00 C ATOM 63 CD2 PHE A 4 -1.069 7.464 -7.004 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.667 6.025 -4.677 1.00 0.00 C ATOM 65 CE2 PHE A 4 -0.083 6.681 -6.392 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.382 5.961 -5.229 1.00 0.00 C ATOM 0 H PHE A 4 -5.644 8.866 -8.330 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.975 7.669 -9.132 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.056 9.381 -7.268 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.293 8.441 -6.459 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.643 6.858 -4.862 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.839 8.019 -7.902 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.898 5.470 -3.780 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.909 6.632 -6.817 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.379 5.356 -4.758 1.00 0.00 H new ATOM 76 N TYR A 5 -3.475 5.331 -8.161 1.00 0.00 N ATOM 77 CA TYR A 5 -3.929 3.919 -7.980 1.00 0.00 C ATOM 78 C TYR A 5 -3.116 3.239 -6.861 1.00 0.00 C ATOM 79 O TYR A 5 -1.905 3.349 -6.823 1.00 0.00 O ATOM 80 CB TYR A 5 -3.652 3.252 -9.331 1.00 0.00 C ATOM 81 CG TYR A 5 -4.070 1.800 -9.287 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.375 1.459 -8.918 1.00 0.00 C ATOM 83 CD2 TYR A 5 -3.153 0.797 -9.620 1.00 0.00 C ATOM 84 CE1 TYR A 5 -5.764 0.115 -8.880 1.00 0.00 C ATOM 85 CE2 TYR A 5 -3.541 -0.547 -9.583 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.847 -0.888 -9.213 1.00 0.00 C ATOM 87 OH TYR A 5 -5.230 -2.213 -9.176 1.00 0.00 O ATOM 0 H TYR A 5 -2.464 5.458 -8.196 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.978 3.848 -7.693 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.195 3.771 -10.120 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.592 3.326 -9.572 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.083 2.233 -8.662 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.145 1.060 -9.906 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.772 -0.148 -8.594 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.833 -1.321 -9.840 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.474 -2.779 -9.436 1.00 0.00 H new ATOM 97 N CYS A 6 -3.766 2.530 -5.957 1.00 0.00 N ATOM 98 CA CYS A 6 -3.013 1.847 -4.860 1.00 0.00 C ATOM 99 C CYS A 6 -3.139 0.322 -5.001 1.00 0.00 C ATOM 100 O CYS A 6 -4.108 -0.263 -4.554 1.00 0.00 O ATOM 101 CB CYS A 6 -3.669 2.314 -3.557 1.00 0.00 C ATOM 102 SG CYS A 6 -2.694 1.724 -2.150 1.00 0.00 S ATOM 0 H CYS A 6 -4.777 2.399 -5.936 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.951 2.089 -4.887 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.733 3.402 -3.539 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.688 1.933 -3.493 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.490 1.237 -1.245 1.00 0.00 H new ATOM 107 N ASP A 7 -2.169 -0.336 -5.612 1.00 0.00 N ATOM 108 CA ASP A 7 -2.261 -1.838 -5.763 1.00 0.00 C ATOM 109 C ASP A 7 -2.501 -2.502 -4.392 1.00 0.00 C ATOM 110 O ASP A 7 -3.223 -3.477 -4.295 1.00 0.00 O ATOM 111 CB ASP A 7 -0.922 -2.310 -6.359 1.00 0.00 C ATOM 112 CG ASP A 7 0.232 -1.895 -5.442 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.859 -2.774 -4.876 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.467 -0.704 -5.324 1.00 0.00 O ATOM 0 H ASP A 7 -1.331 0.092 -6.007 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.094 -2.113 -6.410 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.930 -3.393 -6.481 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.783 -1.879 -7.350 1.00 0.00 H new ATOM 119 N TYR A 8 -1.918 -1.978 -3.329 1.00 0.00 N ATOM 120 CA TYR A 8 -2.148 -2.595 -1.971 1.00 0.00 C ATOM 121 C TYR A 8 -3.643 -2.533 -1.607 1.00 0.00 C ATOM 122 O TYR A 8 -4.152 -3.411 -0.934 1.00 0.00 O ATOM 123 CB TYR A 8 -1.331 -1.770 -0.964 1.00 0.00 C ATOM 124 CG TYR A 8 0.144 -1.940 -1.242 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.847 -0.947 -1.933 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.807 -3.093 -0.807 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.214 -1.106 -2.190 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.174 -3.254 -1.064 1.00 0.00 C ATOM 129 CZ TYR A 8 2.877 -2.260 -1.756 1.00 0.00 C ATOM 130 OH TYR A 8 4.224 -2.419 -2.009 1.00 0.00 O ATOM 0 H TYR A 8 -1.303 -1.164 -3.341 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.843 -3.642 -1.962 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.605 -0.717 -1.035 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.558 -2.091 0.053 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.335 -0.057 -2.268 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.264 -3.859 -0.273 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.757 -0.339 -2.723 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.686 -4.144 -0.729 1.00 0.00 H new ATOM 0 HH TYR A 8 4.686 -2.663 -1.180 1.00 0.00 H new ATOM 140 N CYS A 9 -4.357 -1.510 -2.042 1.00 0.00 N ATOM 141 CA CYS A 9 -5.819 -1.416 -1.706 1.00 0.00 C ATOM 142 C CYS A 9 -6.715 -1.952 -2.846 1.00 0.00 C ATOM 143 O CYS A 9 -7.921 -2.014 -2.692 1.00 0.00 O ATOM 144 CB CYS A 9 -6.093 0.078 -1.486 1.00 0.00 C ATOM 145 SG CYS A 9 -5.489 0.569 0.143 1.00 0.00 S ATOM 0 H CYS A 9 -3.992 -0.745 -2.609 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.049 -2.021 -0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.601 0.666 -2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.162 0.278 -1.565 1.00 0.00 H new ATOM 0 HG CYS A 9 -5.130 1.818 0.114 1.00 0.00 H new ATOM 150 N ASP A 10 -6.164 -2.336 -3.991 1.00 0.00 N ATOM 151 CA ASP A 10 -7.021 -2.852 -5.109 1.00 0.00 C ATOM 152 C ASP A 10 -8.138 -1.844 -5.440 1.00 0.00 C ATOM 153 O ASP A 10 -9.262 -2.226 -5.706 1.00 0.00 O ATOM 154 CB ASP A 10 -7.616 -4.169 -4.599 1.00 0.00 C ATOM 155 CG ASP A 10 -6.617 -5.304 -4.831 1.00 0.00 C ATOM 156 OD1 ASP A 10 -5.459 -5.128 -4.488 1.00 0.00 O ATOM 157 OD2 ASP A 10 -7.027 -6.331 -5.345 1.00 0.00 O ATOM 0 H ASP A 10 -5.164 -2.311 -4.190 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.447 -2.999 -6.024 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.850 -4.088 -3.538 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.551 -4.382 -5.116 1.00 0.00 H new ATOM 162 N THR A 11 -7.836 -0.561 -5.426 1.00 0.00 N ATOM 163 CA THR A 11 -8.880 0.460 -5.741 1.00 0.00 C ATOM 164 C THR A 11 -8.266 1.606 -6.559 1.00 0.00 C ATOM 165 O THR A 11 -7.063 1.671 -6.729 1.00 0.00 O ATOM 166 CB THR A 11 -9.377 0.966 -4.380 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.381 1.950 -4.583 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.217 1.576 -3.588 1.00 0.00 C ATOM 0 H THR A 11 -6.913 -0.184 -5.210 1.00 0.00 H new ATOM 0 HA THR A 11 -9.695 0.047 -6.336 1.00 0.00 H new ATOM 0 HB THR A 11 -9.789 0.129 -3.816 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.702 2.274 -3.715 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.582 1.932 -2.624 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.448 0.820 -3.429 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.794 2.411 -4.147 1.00 0.00 H new ATOM 176 N TYR A 12 -9.077 2.509 -7.067 1.00 0.00 N ATOM 177 CA TYR A 12 -8.525 3.638 -7.874 1.00 0.00 C ATOM 178 C TYR A 12 -8.847 4.982 -7.202 1.00 0.00 C ATOM 179 O TYR A 12 -9.971 5.221 -6.800 1.00 0.00 O ATOM 180 CB TYR A 12 -9.228 3.527 -9.224 1.00 0.00 C ATOM 181 CG TYR A 12 -8.405 4.218 -10.284 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.259 3.595 -10.789 1.00 0.00 C ATOM 183 CD2 TYR A 12 -8.786 5.476 -10.765 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.492 4.227 -11.773 1.00 0.00 C ATOM 185 CE2 TYR A 12 -8.021 6.109 -11.751 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.873 5.484 -12.255 1.00 0.00 C ATOM 187 OH TYR A 12 -6.117 6.109 -13.227 1.00 0.00 O ATOM 0 H TYR A 12 -10.091 2.509 -6.956 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.440 3.590 -7.971 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.370 2.478 -9.486 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.219 3.978 -9.167 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.966 2.624 -10.418 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.670 5.958 -10.375 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.606 3.745 -12.160 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.316 7.079 -12.123 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.632 6.844 -13.620 1.00 0.00 H new ATOM 197 N LEU A 13 -7.876 5.867 -7.082 1.00 0.00 N ATOM 198 CA LEU A 13 -8.158 7.196 -6.438 1.00 0.00 C ATOM 199 C LEU A 13 -8.621 8.202 -7.504 1.00 0.00 C ATOM 200 O LEU A 13 -8.477 7.959 -8.688 1.00 0.00 O ATOM 201 CB LEU A 13 -6.837 7.654 -5.799 1.00 0.00 C ATOM 202 CG LEU A 13 -6.613 6.894 -4.489 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.806 5.624 -4.767 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.844 7.782 -3.507 1.00 0.00 C ATOM 0 H LEU A 13 -6.916 5.729 -7.397 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.948 7.123 -5.690 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.008 7.473 -6.483 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.865 8.727 -5.609 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.577 6.625 -4.057 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.646 5.083 -3.834 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.353 4.991 -5.465 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.842 5.893 -5.200 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.685 7.240 -2.575 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.880 8.052 -3.939 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.419 8.687 -3.308 1.00 0.00 H new ATOM 216 N THR A 14 -9.185 9.324 -7.102 1.00 0.00 N ATOM 217 CA THR A 14 -9.658 10.325 -8.119 1.00 0.00 C ATOM 218 C THR A 14 -8.637 11.465 -8.315 1.00 0.00 C ATOM 219 O THR A 14 -8.548 12.025 -9.391 1.00 0.00 O ATOM 220 CB THR A 14 -11.008 10.864 -7.599 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.584 11.704 -8.589 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.823 11.667 -6.303 1.00 0.00 C ATOM 0 H THR A 14 -9.336 9.586 -6.128 1.00 0.00 H new ATOM 0 HA THR A 14 -9.771 9.859 -9.098 1.00 0.00 H new ATOM 0 HB THR A 14 -11.661 10.017 -7.389 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.443 12.049 -8.266 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.791 12.034 -5.961 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.386 11.026 -5.537 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.160 12.512 -6.490 1.00 0.00 H new ATOM 230 N HIS A 15 -7.868 11.818 -7.302 1.00 0.00 N ATOM 231 CA HIS A 15 -6.873 12.922 -7.475 1.00 0.00 C ATOM 232 C HIS A 15 -5.444 12.359 -7.435 1.00 0.00 C ATOM 233 O HIS A 15 -5.171 11.406 -6.728 1.00 0.00 O ATOM 234 CB HIS A 15 -7.104 13.872 -6.297 1.00 0.00 C ATOM 235 CG HIS A 15 -8.504 14.421 -6.351 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.077 14.876 -7.529 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.456 14.596 -5.379 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.321 15.298 -7.237 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.602 15.149 -5.940 1.00 0.00 N ATOM 0 H HIS A 15 -7.890 11.391 -6.376 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.993 13.430 -8.432 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.947 13.344 -5.356 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.382 14.688 -6.329 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.334 14.343 -4.336 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.008 15.707 -7.963 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.471 15.389 -5.463 1.00 0.00 H new ATOM 247 N ASP A 16 -4.529 12.937 -8.185 1.00 0.00 N ATOM 248 CA ASP A 16 -3.126 12.431 -8.180 1.00 0.00 C ATOM 249 C ASP A 16 -2.162 13.579 -7.840 1.00 0.00 C ATOM 250 O ASP A 16 -1.738 14.313 -8.712 1.00 0.00 O ATOM 251 CB ASP A 16 -2.887 11.921 -9.601 1.00 0.00 C ATOM 252 CG ASP A 16 -1.466 11.367 -9.722 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.598 12.105 -10.159 1.00 0.00 O ATOM 254 OD2 ASP A 16 -1.269 10.214 -9.375 1.00 0.00 O ATOM 0 H ASP A 16 -4.699 13.735 -8.797 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.962 11.648 -7.439 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.612 11.144 -9.845 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.034 12.730 -10.317 1.00 0.00 H new ATOM 259 N SER A 17 -1.819 13.747 -6.579 1.00 0.00 N ATOM 260 CA SER A 17 -0.892 14.854 -6.196 1.00 0.00 C ATOM 261 C SER A 17 0.027 14.403 -5.048 1.00 0.00 C ATOM 262 O SER A 17 -0.090 13.290 -4.576 1.00 0.00 O ATOM 263 CB SER A 17 -1.811 15.993 -5.741 1.00 0.00 C ATOM 264 OG SER A 17 -1.450 17.187 -6.423 1.00 0.00 O ATOM 0 H SER A 17 -2.142 13.165 -5.806 1.00 0.00 H new ATOM 0 HA SER A 17 -0.242 15.158 -7.017 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.851 15.742 -5.949 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.727 16.136 -4.664 1.00 0.00 H new ATOM 0 HG SER A 17 -2.037 17.918 -6.136 1.00 0.00 H new ATOM 270 N PRO A 18 0.916 15.279 -4.629 1.00 0.00 N ATOM 271 CA PRO A 18 1.845 14.931 -3.523 1.00 0.00 C ATOM 272 C PRO A 18 1.097 14.859 -2.177 1.00 0.00 C ATOM 273 O PRO A 18 1.471 14.093 -1.308 1.00 0.00 O ATOM 274 CB PRO A 18 2.861 16.068 -3.529 1.00 0.00 C ATOM 275 CG PRO A 18 2.151 17.222 -4.159 1.00 0.00 C ATOM 276 CD PRO A 18 1.146 16.648 -5.123 1.00 0.00 C ATOM 0 HA PRO A 18 2.310 13.954 -3.654 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.187 16.310 -2.518 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.752 15.797 -4.095 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.656 17.830 -3.402 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.856 17.872 -4.678 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.224 17.229 -5.131 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.529 16.645 -6.143 1.00 0.00 H new ATOM 284 N SER A 19 0.043 15.637 -1.992 1.00 0.00 N ATOM 285 CA SER A 19 -0.704 15.575 -0.689 1.00 0.00 C ATOM 286 C SER A 19 -1.817 14.517 -0.771 1.00 0.00 C ATOM 287 O SER A 19 -2.040 13.782 0.171 1.00 0.00 O ATOM 288 CB SER A 19 -1.304 16.970 -0.468 1.00 0.00 C ATOM 289 OG SER A 19 -1.244 17.294 0.914 1.00 0.00 O ATOM 0 H SER A 19 -0.324 16.299 -2.676 1.00 0.00 H new ATOM 0 HA SER A 19 -0.048 15.296 0.135 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.756 17.710 -1.051 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.337 16.993 -0.814 1.00 0.00 H new ATOM 0 HG SER A 19 -1.625 18.185 1.058 1.00 0.00 H new ATOM 295 N VAL A 20 -2.515 14.427 -1.888 1.00 0.00 N ATOM 296 CA VAL A 20 -3.612 13.394 -1.999 1.00 0.00 C ATOM 297 C VAL A 20 -3.018 11.987 -1.814 1.00 0.00 C ATOM 298 O VAL A 20 -3.511 11.208 -1.020 1.00 0.00 O ATOM 299 CB VAL A 20 -4.224 13.540 -3.407 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.335 12.498 -3.612 1.00 0.00 C ATOM 301 CG2 VAL A 20 -4.811 14.948 -3.561 1.00 0.00 C ATOM 0 H VAL A 20 -2.378 15.011 -2.713 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.374 13.539 -1.233 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.445 13.380 -4.153 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.760 12.611 -4.609 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.918 11.496 -3.506 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.116 12.647 -2.866 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.245 15.055 -4.555 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.585 15.104 -2.809 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.022 15.688 -3.428 1.00 0.00 H new ATOM 311 N ARG A 21 -1.961 11.652 -2.532 1.00 0.00 N ATOM 312 CA ARG A 21 -1.353 10.281 -2.366 1.00 0.00 C ATOM 313 C ARG A 21 -0.921 10.085 -0.906 1.00 0.00 C ATOM 314 O ARG A 21 -1.278 9.105 -0.280 1.00 0.00 O ATOM 315 CB ARG A 21 -0.129 10.215 -3.295 1.00 0.00 C ATOM 316 CG ARG A 21 -0.588 10.247 -4.754 1.00 0.00 C ATOM 317 CD ARG A 21 0.620 10.055 -5.677 1.00 0.00 C ATOM 318 NE ARG A 21 0.434 11.051 -6.770 1.00 0.00 N ATOM 319 CZ ARG A 21 1.379 11.910 -7.037 1.00 0.00 C ATOM 320 NH1 ARG A 21 1.962 12.560 -6.067 1.00 0.00 N ATOM 321 NH2 ARG A 21 1.739 12.122 -8.273 1.00 0.00 N ATOM 0 H ARG A 21 -1.500 12.256 -3.213 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.068 9.498 -2.617 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.538 11.054 -3.095 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.438 9.304 -3.102 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.323 9.462 -4.932 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.077 11.197 -4.971 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.555 10.225 -5.143 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.658 9.039 -6.071 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.432 11.061 -7.309 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.679 12.396 -5.101 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.701 13.232 -6.275 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.282 11.616 -9.031 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.478 12.794 -8.481 1.00 0.00 H new ATOM 335 N LYS A 22 -0.174 11.019 -0.346 1.00 0.00 N ATOM 336 CA LYS A 22 0.243 10.867 1.094 1.00 0.00 C ATOM 337 C LYS A 22 -1.015 10.839 1.974 1.00 0.00 C ATOM 338 O LYS A 22 -1.108 10.053 2.897 1.00 0.00 O ATOM 339 CB LYS A 22 1.118 12.082 1.442 1.00 0.00 C ATOM 340 CG LYS A 22 2.569 11.795 1.052 1.00 0.00 C ATOM 341 CD LYS A 22 3.507 12.663 1.894 1.00 0.00 C ATOM 342 CE LYS A 22 3.310 14.135 1.524 1.00 0.00 C ATOM 343 NZ LYS A 22 3.664 14.891 2.757 1.00 0.00 N ATOM 0 H LYS A 22 0.159 11.863 -0.813 1.00 0.00 H new ATOM 0 HA LYS A 22 0.800 9.944 1.259 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.757 12.966 0.916 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.053 12.297 2.509 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.796 10.740 1.207 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.719 12.001 -0.008 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.304 12.513 2.954 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.543 12.369 1.723 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.949 14.421 0.688 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.282 14.332 1.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.554 15.910 2.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.035 14.602 3.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.650 14.689 3.017 1.00 0.00 H new ATOM 357 N THR A 23 -2.007 11.669 1.678 1.00 0.00 N ATOM 358 CA THR A 23 -3.277 11.640 2.499 1.00 0.00 C ATOM 359 C THR A 23 -3.819 10.199 2.503 1.00 0.00 C ATOM 360 O THR A 23 -4.205 9.678 3.532 1.00 0.00 O ATOM 361 CB THR A 23 -4.274 12.597 1.804 1.00 0.00 C ATOM 362 OG1 THR A 23 -3.756 13.933 1.811 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.630 12.560 2.525 1.00 0.00 C ATOM 0 H THR A 23 -1.992 12.351 0.919 1.00 0.00 H new ATOM 0 HA THR A 23 -3.113 11.951 3.531 1.00 0.00 H new ATOM 0 HB THR A 23 -4.412 12.273 0.772 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.955 13.976 1.248 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.325 13.237 2.028 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.029 11.546 2.498 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.499 12.871 3.562 1.00 0.00 H new ATOM 371 N HIS A 24 -3.809 9.541 1.358 1.00 0.00 N ATOM 372 CA HIS A 24 -4.281 8.114 1.316 1.00 0.00 C ATOM 373 C HIS A 24 -3.362 7.255 2.206 1.00 0.00 C ATOM 374 O HIS A 24 -3.816 6.346 2.876 1.00 0.00 O ATOM 375 CB HIS A 24 -4.174 7.663 -0.156 1.00 0.00 C ATOM 376 CG HIS A 24 -4.557 6.210 -0.271 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.862 5.794 -0.482 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.812 5.064 -0.170 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.858 4.448 -0.496 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.631 3.952 -0.308 1.00 0.00 N ATOM 0 H HIS A 24 -3.499 9.925 0.465 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.303 8.010 1.680 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.827 8.272 -0.781 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.157 7.811 -0.519 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.676 6.397 -0.604 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.745 5.031 -0.007 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.740 3.842 -0.642 1.00 0.00 H new ATOM 388 N CYS A 25 -2.069 7.532 2.216 1.00 0.00 N ATOM 389 CA CYS A 25 -1.134 6.724 3.061 1.00 0.00 C ATOM 390 C CYS A 25 -0.845 7.449 4.386 1.00 0.00 C ATOM 391 O CYS A 25 0.298 7.573 4.788 1.00 0.00 O ATOM 392 CB CYS A 25 0.149 6.605 2.233 1.00 0.00 C ATOM 393 SG CYS A 25 1.110 5.180 2.801 1.00 0.00 S ATOM 0 H CYS A 25 -1.630 8.279 1.677 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.552 5.750 3.315 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.097 6.493 1.177 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.740 7.516 2.327 1.00 0.00 H new ATOM 0 HG CYS A 25 2.197 5.081 2.095 1.00 0.00 H new ATOM 399 N SER A 26 -1.863 7.923 5.073 1.00 0.00 N ATOM 400 CA SER A 26 -1.625 8.629 6.368 1.00 0.00 C ATOM 401 C SER A 26 -2.282 7.857 7.523 1.00 0.00 C ATOM 402 O SER A 26 -2.821 8.453 8.437 1.00 0.00 O ATOM 403 CB SER A 26 -2.277 10.001 6.196 1.00 0.00 C ATOM 404 OG SER A 26 -1.428 10.996 6.752 1.00 0.00 O ATOM 0 H SER A 26 -2.841 7.850 4.791 1.00 0.00 H new ATOM 0 HA SER A 26 -0.564 8.710 6.606 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.451 10.204 5.139 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.249 10.019 6.689 1.00 0.00 H new ATOM 0 HG SER A 26 -1.842 11.878 6.642 1.00 0.00 H new ATOM 410 N GLY A 27 -2.246 6.538 7.494 1.00 0.00 N ATOM 411 CA GLY A 27 -2.873 5.752 8.594 1.00 0.00 C ATOM 412 C GLY A 27 -2.031 4.504 8.883 1.00 0.00 C ATOM 413 O GLY A 27 -1.726 3.741 7.983 1.00 0.00 O ATOM 0 H GLY A 27 -1.810 5.983 6.757 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.952 6.365 9.492 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.886 5.462 8.315 1.00 0.00 H new ATOM 417 N ARG A 28 -1.663 4.272 10.128 1.00 0.00 N ATOM 418 CA ARG A 28 -0.850 3.041 10.449 1.00 0.00 C ATOM 419 C ARG A 28 -1.568 1.773 9.934 1.00 0.00 C ATOM 420 O ARG A 28 -0.928 0.790 9.609 1.00 0.00 O ATOM 421 CB ARG A 28 -0.719 2.993 11.979 1.00 0.00 C ATOM 422 CG ARG A 28 0.141 1.794 12.392 1.00 0.00 C ATOM 423 CD ARG A 28 -0.396 1.205 13.699 1.00 0.00 C ATOM 424 NE ARG A 28 -0.182 2.272 14.717 1.00 0.00 N ATOM 425 CZ ARG A 28 -1.205 2.910 15.217 1.00 0.00 C ATOM 426 NH1 ARG A 28 -1.460 4.133 14.837 1.00 0.00 N ATOM 427 NH2 ARG A 28 -1.972 2.326 16.097 1.00 0.00 N ATOM 0 H ARG A 28 -1.885 4.869 10.925 1.00 0.00 H new ATOM 0 HA ARG A 28 0.128 3.080 9.969 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.269 3.917 12.343 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.706 2.918 12.435 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.129 1.037 11.608 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.178 2.104 12.520 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.452 0.948 13.612 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.134 0.291 13.967 1.00 0.00 H new ATOM 0 HE ARG A 28 0.763 2.504 15.023 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.860 4.589 14.150 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.259 4.632 15.227 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.772 1.371 16.394 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.771 2.825 16.488 1.00 0.00 H new ATOM 441 N LYS A 29 -2.890 1.782 9.850 1.00 0.00 N ATOM 442 CA LYS A 29 -3.614 0.560 9.346 1.00 0.00 C ATOM 443 C LYS A 29 -3.148 0.210 7.922 1.00 0.00 C ATOM 444 O LYS A 29 -3.064 -0.952 7.571 1.00 0.00 O ATOM 445 CB LYS A 29 -5.113 0.901 9.338 1.00 0.00 C ATOM 446 CG LYS A 29 -5.683 0.735 10.749 1.00 0.00 C ATOM 447 CD LYS A 29 -7.211 0.765 10.689 1.00 0.00 C ATOM 448 CE LYS A 29 -7.727 -0.569 10.145 1.00 0.00 C ATOM 449 NZ LYS A 29 -7.816 -1.459 11.336 1.00 0.00 N ATOM 0 H LYS A 29 -3.487 2.569 10.104 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.409 -0.300 9.983 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.262 1.924 8.992 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.641 0.249 8.642 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.344 -0.206 11.181 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.318 1.533 11.396 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.621 0.948 11.682 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.544 1.583 10.051 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.699 -0.451 9.666 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.050 -0.979 9.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.709 -2.450 11.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.061 -1.216 12.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.741 -1.334 11.795 1.00 0.00 H new ATOM 463 N HIS A 30 -2.851 1.197 7.091 1.00 0.00 N ATOM 464 CA HIS A 30 -2.398 0.882 5.680 1.00 0.00 C ATOM 465 C HIS A 30 -1.244 -0.138 5.699 1.00 0.00 C ATOM 466 O HIS A 30 -1.191 -1.027 4.870 1.00 0.00 O ATOM 467 CB HIS A 30 -1.918 2.205 5.063 1.00 0.00 C ATOM 468 CG HIS A 30 -1.994 2.114 3.563 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.877 1.889 2.773 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.051 2.212 2.694 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.286 1.861 1.491 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.605 2.053 1.387 1.00 0.00 N ATOM 0 H HIS A 30 -2.901 2.189 7.322 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.213 0.448 5.101 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.534 3.030 5.420 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.894 2.414 5.374 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.077 2.387 2.982 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.629 1.703 0.649 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.163 2.078 0.534 1.00 0.00 H new ATOM 480 N LYS A 31 -0.325 -0.027 6.641 1.00 0.00 N ATOM 481 CA LYS A 31 0.808 -1.021 6.690 1.00 0.00 C ATOM 482 C LYS A 31 0.237 -2.422 6.945 1.00 0.00 C ATOM 483 O LYS A 31 0.463 -3.334 6.172 1.00 0.00 O ATOM 484 CB LYS A 31 1.727 -0.598 7.847 1.00 0.00 C ATOM 485 CG LYS A 31 3.154 -1.074 7.565 1.00 0.00 C ATOM 486 CD LYS A 31 4.152 -0.076 8.159 1.00 0.00 C ATOM 487 CE LYS A 31 5.575 -0.615 7.989 1.00 0.00 C ATOM 488 NZ LYS A 31 5.897 -1.266 9.290 1.00 0.00 N ATOM 0 H LYS A 31 -0.309 0.693 7.363 1.00 0.00 H new ATOM 0 HA LYS A 31 1.364 -1.043 5.753 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.710 0.486 7.962 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.369 -1.024 8.784 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.311 -2.062 7.997 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.312 -1.167 6.491 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.056 0.890 7.663 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.936 0.085 9.215 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.632 -1.328 7.166 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.277 0.188 7.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.858 -1.661 9.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.841 -0.562 10.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.216 -2.030 9.474 1.00 0.00 H new ATOM 502 N GLU A 32 -0.522 -2.600 8.012 1.00 0.00 N ATOM 503 CA GLU A 32 -1.121 -3.960 8.276 1.00 0.00 C ATOM 504 C GLU A 32 -2.024 -4.352 7.094 1.00 0.00 C ATOM 505 O GLU A 32 -2.037 -5.494 6.674 1.00 0.00 O ATOM 506 CB GLU A 32 -1.954 -3.838 9.563 1.00 0.00 C ATOM 507 CG GLU A 32 -1.048 -4.048 10.779 1.00 0.00 C ATOM 508 CD GLU A 32 -1.860 -4.659 11.921 1.00 0.00 C ATOM 509 OE1 GLU A 32 -2.627 -3.932 12.533 1.00 0.00 O ATOM 510 OE2 GLU A 32 -1.704 -5.844 12.165 1.00 0.00 O ATOM 0 H GLU A 32 -0.749 -1.880 8.698 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.351 -4.723 8.388 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.425 -2.856 9.612 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.756 -4.577 9.561 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.217 -4.704 10.518 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.617 -3.097 11.093 1.00 0.00 H new ATOM 517 N ASN A 33 -2.769 -3.409 6.543 1.00 0.00 N ATOM 518 CA ASN A 33 -3.657 -3.744 5.370 1.00 0.00 C ATOM 519 C ASN A 33 -2.816 -4.331 4.222 1.00 0.00 C ATOM 520 O ASN A 33 -3.256 -5.232 3.532 1.00 0.00 O ATOM 521 CB ASN A 33 -4.312 -2.426 4.925 1.00 0.00 C ATOM 522 CG ASN A 33 -5.509 -2.117 5.833 1.00 0.00 C ATOM 523 OD1 ASN A 33 -6.257 -3.006 6.185 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.728 -0.886 6.231 1.00 0.00 N ATOM 0 H ASN A 33 -2.801 -2.437 6.850 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.409 -4.484 5.643 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.587 -1.613 4.972 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.639 -2.502 3.888 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.524 -0.679 6.834 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.102 -0.136 5.938 1.00 0.00 H new ATOM 531 N VAL A 34 -1.608 -3.836 4.008 1.00 0.00 N ATOM 532 CA VAL A 34 -0.759 -4.394 2.891 1.00 0.00 C ATOM 533 C VAL A 34 -0.569 -5.913 3.076 1.00 0.00 C ATOM 534 O VAL A 34 -0.562 -6.655 2.112 1.00 0.00 O ATOM 535 CB VAL A 34 0.593 -3.653 2.954 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.586 -4.257 1.950 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.361 -2.179 2.613 1.00 0.00 C ATOM 0 H VAL A 34 -1.180 -3.084 4.548 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.231 -4.248 1.919 1.00 0.00 H new ATOM 0 HB VAL A 34 1.010 -3.751 3.956 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.534 -3.722 2.009 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.748 -5.309 2.186 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.182 -4.170 0.941 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.309 -1.643 2.654 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.058 -2.099 1.610 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.333 -1.744 3.332 1.00 0.00 H new ATOM 547 N LYS A 35 -0.427 -6.390 4.302 1.00 0.00 N ATOM 548 CA LYS A 35 -0.252 -7.878 4.508 1.00 0.00 C ATOM 549 C LYS A 35 -1.404 -8.635 3.827 1.00 0.00 C ATOM 550 O LYS A 35 -1.191 -9.656 3.200 1.00 0.00 O ATOM 551 CB LYS A 35 -0.277 -8.125 6.025 1.00 0.00 C ATOM 552 CG LYS A 35 0.441 -9.438 6.341 1.00 0.00 C ATOM 553 CD LYS A 35 0.241 -9.788 7.817 1.00 0.00 C ATOM 554 CE LYS A 35 -1.179 -10.317 8.029 1.00 0.00 C ATOM 555 NZ LYS A 35 -1.547 -9.888 9.407 1.00 0.00 N ATOM 0 H LYS A 35 -0.424 -5.827 5.153 1.00 0.00 H new ATOM 0 HA LYS A 35 0.684 -8.230 4.075 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.207 -7.299 6.546 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.307 -8.167 6.380 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.052 -10.238 5.711 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.504 -9.346 6.119 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.969 -10.538 8.126 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.408 -8.907 8.436 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.868 -9.907 7.290 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.215 -11.402 7.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.510 -10.214 9.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.878 -10.299 10.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.510 -8.850 9.469 1.00 0.00 H new ATOM 569 N ASP A 36 -2.619 -8.133 3.927 1.00 0.00 N ATOM 570 CA ASP A 36 -3.768 -8.834 3.252 1.00 0.00 C ATOM 571 C ASP A 36 -3.517 -8.936 1.734 1.00 0.00 C ATOM 572 O ASP A 36 -3.993 -9.856 1.094 1.00 0.00 O ATOM 573 CB ASP A 36 -5.024 -7.987 3.521 1.00 0.00 C ATOM 574 CG ASP A 36 -6.253 -8.705 2.960 1.00 0.00 C ATOM 575 OD1 ASP A 36 -7.140 -9.015 3.738 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.287 -8.931 1.761 1.00 0.00 O ATOM 0 H ASP A 36 -2.862 -7.284 4.437 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.885 -9.847 3.637 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.143 -7.823 4.592 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.920 -7.006 3.058 1.00 0.00 H new ATOM 581 N TYR A 37 -2.776 -8.008 1.144 1.00 0.00 N ATOM 582 CA TYR A 37 -2.523 -8.097 -0.338 1.00 0.00 C ATOM 583 C TYR A 37 -1.576 -9.270 -0.644 1.00 0.00 C ATOM 584 O TYR A 37 -1.889 -10.120 -1.456 1.00 0.00 O ATOM 585 CB TYR A 37 -1.875 -6.769 -0.758 1.00 0.00 C ATOM 586 CG TYR A 37 -1.724 -6.733 -2.260 1.00 0.00 C ATOM 587 CD1 TYR A 37 -2.831 -6.448 -3.067 1.00 0.00 C ATOM 588 CD2 TYR A 37 -0.478 -6.984 -2.845 1.00 0.00 C ATOM 589 CE1 TYR A 37 -2.693 -6.415 -4.460 1.00 0.00 C ATOM 590 CE2 TYR A 37 -0.338 -6.951 -4.238 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.445 -6.666 -5.045 1.00 0.00 C ATOM 592 OH TYR A 37 -1.308 -6.633 -6.418 1.00 0.00 O ATOM 0 H TYR A 37 -2.347 -7.212 1.616 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.451 -8.269 -0.884 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.488 -5.932 -0.424 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.901 -6.661 -0.282 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.792 -6.253 -2.615 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.376 -7.203 -2.222 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -3.548 -6.196 -5.083 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.624 -7.145 -4.689 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.378 -6.828 -6.659 1.00 0.00 H new ATOM 602 N TYR A 38 -0.426 -9.332 0.003 1.00 0.00 N ATOM 603 CA TYR A 38 0.516 -10.470 -0.268 1.00 0.00 C ATOM 604 C TYR A 38 0.409 -11.559 0.823 1.00 0.00 C ATOM 605 O TYR A 38 1.379 -12.225 1.130 1.00 0.00 O ATOM 606 CB TYR A 38 1.934 -9.854 -0.347 1.00 0.00 C ATOM 607 CG TYR A 38 2.452 -9.424 1.015 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.193 -10.318 1.800 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.209 -8.126 1.483 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.684 -9.915 3.046 1.00 0.00 C ATOM 611 CE2 TYR A 38 2.697 -7.727 2.729 1.00 0.00 C ATOM 612 CZ TYR A 38 3.435 -8.621 3.513 1.00 0.00 C ATOM 613 OH TYR A 38 3.919 -8.224 4.743 1.00 0.00 O ATOM 0 H TYR A 38 -0.106 -8.654 0.695 1.00 0.00 H new ATOM 0 HA TYR A 38 0.270 -10.974 -1.203 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.620 -10.581 -0.781 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.917 -8.993 -1.015 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.385 -11.319 1.442 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.643 -7.433 0.879 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.257 -10.605 3.648 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.505 -6.727 3.088 1.00 0.00 H new ATOM 0 HH TYR A 38 3.657 -7.295 4.913 1.00 0.00 H new ATOM 623 N GLN A 39 -0.763 -11.769 1.396 1.00 0.00 N ATOM 624 CA GLN A 39 -0.896 -12.840 2.451 1.00 0.00 C ATOM 625 C GLN A 39 -0.875 -14.233 1.801 1.00 0.00 C ATOM 626 O GLN A 39 -0.333 -15.168 2.358 1.00 0.00 O ATOM 627 CB GLN A 39 -2.240 -12.601 3.158 1.00 0.00 C ATOM 628 CG GLN A 39 -2.395 -13.597 4.309 1.00 0.00 C ATOM 629 CD GLN A 39 -3.411 -13.054 5.320 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.460 -11.865 5.565 1.00 0.00 O ATOM 631 NE2 GLN A 39 -4.234 -13.876 5.928 1.00 0.00 N ATOM 0 H GLN A 39 -1.618 -11.256 1.184 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.069 -12.796 3.160 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.287 -11.580 3.537 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.061 -12.716 2.450 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.726 -14.562 3.927 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.433 -13.760 4.795 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.198 -14.875 5.727 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.910 -13.515 6.602 1.00 0.00 H new ATOM 640 N LYS A 40 -1.452 -14.382 0.625 1.00 0.00 N ATOM 641 CA LYS A 40 -1.446 -15.724 -0.048 1.00 0.00 C ATOM 642 C LYS A 40 -0.477 -15.739 -1.247 1.00 0.00 C ATOM 643 O LYS A 40 -0.665 -16.495 -2.181 1.00 0.00 O ATOM 644 CB LYS A 40 -2.873 -15.928 -0.541 1.00 0.00 C ATOM 645 CG LYS A 40 -3.683 -16.679 0.516 1.00 0.00 C ATOM 646 CD LYS A 40 -4.843 -17.415 -0.157 1.00 0.00 C ATOM 647 CE LYS A 40 -4.307 -18.628 -0.921 1.00 0.00 C ATOM 648 NZ LYS A 40 -4.292 -19.734 0.076 1.00 0.00 N ATOM 0 H LYS A 40 -1.922 -13.639 0.108 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.120 -16.508 0.635 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.337 -14.964 -0.751 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.868 -16.489 -1.475 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.045 -17.389 1.042 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.065 -15.981 1.261 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.567 -17.735 0.592 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.365 -16.745 -0.839 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.944 -18.872 -1.772 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.308 -18.437 -1.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.936 -20.602 -0.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.673 -19.476 0.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.257 -19.897 0.428 1.00 0.00 H new ATOM 662 N TRP A 41 0.553 -14.918 -1.234 1.00 0.00 N ATOM 663 CA TRP A 41 1.517 -14.905 -2.380 1.00 0.00 C ATOM 664 C TRP A 41 2.862 -15.508 -1.944 1.00 0.00 C ATOM 665 O TRP A 41 3.343 -16.451 -2.543 1.00 0.00 O ATOM 666 CB TRP A 41 1.680 -13.426 -2.750 1.00 0.00 C ATOM 667 CG TRP A 41 2.351 -13.286 -4.087 1.00 0.00 C ATOM 668 CD1 TRP A 41 2.194 -14.124 -5.141 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.274 -12.248 -4.529 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.965 -13.669 -6.195 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.648 -12.515 -5.868 1.00 0.00 C ATOM 672 CE3 TRP A 41 3.818 -11.112 -3.903 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.531 -11.684 -6.560 1.00 0.00 C ATOM 674 CZ3 TRP A 41 4.706 -10.274 -4.596 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.062 -10.560 -5.922 1.00 0.00 C ATOM 0 H TRP A 41 0.764 -14.261 -0.482 1.00 0.00 H new ATOM 0 HA TRP A 41 1.164 -15.495 -3.226 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.704 -12.942 -2.775 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.269 -12.917 -1.987 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.568 -15.004 -5.155 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.022 -14.130 -7.103 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.551 -10.883 -2.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.802 -11.908 -7.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.117 -9.404 -4.105 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.746 -9.912 -6.450 1.00 0.00 H new ATOM 686 N MET A 42 3.471 -14.978 -0.901 1.00 0.00 N ATOM 687 CA MET A 42 4.776 -15.533 -0.434 1.00 0.00 C ATOM 688 C MET A 42 4.828 -15.525 1.104 1.00 0.00 C ATOM 689 O MET A 42 5.707 -14.927 1.697 1.00 0.00 O ATOM 690 CB MET A 42 5.839 -14.599 -1.020 1.00 0.00 C ATOM 691 CG MET A 42 6.452 -15.240 -2.268 1.00 0.00 C ATOM 692 SD MET A 42 7.286 -13.970 -3.249 1.00 0.00 S ATOM 693 CE MET A 42 6.002 -13.779 -4.510 1.00 0.00 C ATOM 0 H MET A 42 3.117 -14.189 -0.360 1.00 0.00 H new ATOM 0 HA MET A 42 4.929 -16.564 -0.752 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.393 -13.637 -1.274 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.615 -14.405 -0.280 1.00 0.00 H new ATOM 0 HG2 MET A 42 7.161 -16.017 -1.980 1.00 0.00 H new ATOM 0 HG3 MET A 42 5.675 -15.722 -2.862 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.978 -12.744 -4.851 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.220 -14.434 -5.354 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.033 -14.044 -4.086 1.00 0.00 H new ATOM 703 N GLU A 43 3.887 -16.179 1.760 1.00 0.00 N ATOM 704 CA GLU A 43 3.890 -16.196 3.274 1.00 0.00 C ATOM 705 C GLU A 43 5.269 -16.616 3.818 1.00 0.00 C ATOM 706 O GLU A 43 5.710 -16.115 4.836 1.00 0.00 O ATOM 707 CB GLU A 43 2.827 -17.221 3.703 1.00 0.00 C ATOM 708 CG GLU A 43 2.481 -17.009 5.179 1.00 0.00 C ATOM 709 CD GLU A 43 1.202 -17.778 5.518 1.00 0.00 C ATOM 710 OE1 GLU A 43 0.173 -17.138 5.669 1.00 0.00 O ATOM 711 OE2 GLU A 43 1.273 -18.991 5.620 1.00 0.00 O ATOM 0 H GLU A 43 3.125 -16.696 1.322 1.00 0.00 H new ATOM 0 HA GLU A 43 3.674 -15.203 3.668 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.933 -17.112 3.089 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.199 -18.234 3.547 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.302 -17.352 5.809 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.345 -15.947 5.383 1.00 0.00 H new ATOM 718 N GLU A 44 5.956 -17.531 3.158 1.00 0.00 N ATOM 719 CA GLU A 44 7.311 -17.967 3.668 1.00 0.00 C ATOM 720 C GLU A 44 8.224 -16.747 3.884 1.00 0.00 C ATOM 721 O GLU A 44 8.696 -16.510 4.980 1.00 0.00 O ATOM 722 CB GLU A 44 7.913 -18.886 2.592 1.00 0.00 C ATOM 723 CG GLU A 44 7.533 -20.338 2.889 1.00 0.00 C ATOM 724 CD GLU A 44 8.633 -21.269 2.377 1.00 0.00 C ATOM 725 OE1 GLU A 44 9.332 -21.837 3.200 1.00 0.00 O ATOM 726 OE2 GLU A 44 8.761 -21.396 1.170 1.00 0.00 O ATOM 0 H GLU A 44 5.645 -17.989 2.302 1.00 0.00 H new ATOM 0 HA GLU A 44 7.217 -18.482 4.624 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.547 -18.598 1.607 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.998 -18.779 2.573 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.395 -20.477 3.961 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.584 -20.582 2.411 1.00 0.00 H new ATOM 733 N GLN A 45 8.475 -15.968 2.850 1.00 0.00 N ATOM 734 CA GLN A 45 9.354 -14.770 3.011 1.00 0.00 C ATOM 735 C GLN A 45 8.844 -13.617 2.132 1.00 0.00 C ATOM 736 O GLN A 45 9.270 -13.462 1.003 1.00 0.00 O ATOM 737 CB GLN A 45 10.737 -15.228 2.547 1.00 0.00 C ATOM 738 CG GLN A 45 11.812 -14.589 3.430 1.00 0.00 C ATOM 739 CD GLN A 45 12.203 -13.224 2.852 1.00 0.00 C ATOM 740 OE1 GLN A 45 11.417 -12.297 2.879 1.00 0.00 O ATOM 741 NE2 GLN A 45 13.392 -13.051 2.327 1.00 0.00 N ATOM 0 H GLN A 45 8.109 -16.114 1.909 1.00 0.00 H new ATOM 0 HA GLN A 45 9.370 -14.404 4.037 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.808 -16.314 2.599 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.894 -14.948 1.505 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.439 -14.472 4.448 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.687 -15.237 3.483 1.00 0.00 H new ATOM 0 HE21 GLN A 45 14.056 -13.825 2.302 1.00 0.00 H new ATOM 0 HE22 GLN A 45 13.653 -12.142 1.944 1.00 0.00 H new ATOM 750 N ALA A 46 7.932 -12.808 2.634 1.00 0.00 N ATOM 751 CA ALA A 46 7.406 -11.676 1.815 1.00 0.00 C ATOM 752 C ALA A 46 7.450 -10.366 2.615 1.00 0.00 C ATOM 753 O ALA A 46 6.426 -9.842 3.013 1.00 0.00 O ATOM 754 CB ALA A 46 5.961 -12.061 1.489 1.00 0.00 C ATOM 0 H ALA A 46 7.536 -12.887 3.570 1.00 0.00 H new ATOM 0 HA ALA A 46 7.998 -11.511 0.915 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.503 -11.277 0.887 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.951 -12.998 0.933 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.399 -12.182 2.415 1.00 0.00 H new ATOM 760 N GLN A 47 8.627 -9.823 2.845 1.00 0.00 N ATOM 761 CA GLN A 47 8.723 -8.541 3.608 1.00 0.00 C ATOM 762 C GLN A 47 9.864 -7.667 3.056 1.00 0.00 C ATOM 763 O GLN A 47 10.514 -6.957 3.799 1.00 0.00 O ATOM 764 CB GLN A 47 9.005 -8.951 5.054 1.00 0.00 C ATOM 765 CG GLN A 47 8.175 -8.081 6.003 1.00 0.00 C ATOM 766 CD GLN A 47 7.738 -8.914 7.213 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.445 -10.086 7.079 1.00 0.00 O ATOM 768 NE2 GLN A 47 7.680 -8.362 8.401 1.00 0.00 N ATOM 0 H GLN A 47 9.518 -10.213 2.537 1.00 0.00 H new ATOM 0 HA GLN A 47 7.811 -7.950 3.527 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.759 -10.003 5.199 1.00 0.00 H new ATOM 0 HB3 GLN A 47 10.066 -8.838 5.275 1.00 0.00 H new ATOM 0 HG2 GLN A 47 8.761 -7.223 6.332 1.00 0.00 H new ATOM 0 HG3 GLN A 47 7.301 -7.690 5.483 1.00 0.00 H new ATOM 0 HE21 GLN A 47 7.925 -7.379 8.519 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.390 -8.916 9.207 1.00 0.00 H new ATOM 777 N SER A 48 10.102 -7.698 1.759 1.00 0.00 N ATOM 778 CA SER A 48 11.189 -6.852 1.173 1.00 0.00 C ATOM 779 C SER A 48 10.563 -5.712 0.354 1.00 0.00 C ATOM 780 O SER A 48 10.857 -4.552 0.575 1.00 0.00 O ATOM 781 CB SER A 48 11.998 -7.787 0.270 1.00 0.00 C ATOM 782 OG SER A 48 13.382 -7.490 0.406 1.00 0.00 O ATOM 0 H SER A 48 9.590 -8.271 1.088 1.00 0.00 H new ATOM 0 HA SER A 48 11.821 -6.399 1.937 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.809 -8.826 0.540 1.00 0.00 H new ATOM 0 HB3 SER A 48 11.689 -7.666 -0.768 1.00 0.00 H new ATOM 0 HG SER A 48 13.903 -8.088 -0.170 1.00 0.00 H new ATOM 788 N LEU A 49 9.687 -6.030 -0.581 1.00 0.00 N ATOM 789 CA LEU A 49 9.035 -4.942 -1.397 1.00 0.00 C ATOM 790 C LEU A 49 8.183 -4.007 -0.506 1.00 0.00 C ATOM 791 O LEU A 49 7.893 -2.891 -0.897 1.00 0.00 O ATOM 792 CB LEU A 49 8.143 -5.643 -2.446 1.00 0.00 C ATOM 793 CG LEU A 49 7.038 -6.462 -1.748 1.00 0.00 C ATOM 794 CD1 LEU A 49 5.674 -6.102 -2.345 1.00 0.00 C ATOM 795 CD2 LEU A 49 7.296 -7.963 -1.943 1.00 0.00 C ATOM 0 H LEU A 49 9.399 -6.981 -0.812 1.00 0.00 H new ATOM 0 HA LEU A 49 9.793 -4.320 -1.874 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.693 -4.901 -3.105 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.751 -6.298 -3.071 1.00 0.00 H new ATOM 0 HG LEU A 49 7.045 -6.230 -0.683 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.895 -6.682 -1.850 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.482 -5.039 -2.199 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.672 -6.328 -3.411 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.511 -8.534 -1.447 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.297 -8.197 -3.008 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.263 -8.225 -1.513 1.00 0.00 H new ATOM 807 N ILE A 50 7.778 -4.433 0.681 1.00 0.00 N ATOM 808 CA ILE A 50 6.952 -3.526 1.555 1.00 0.00 C ATOM 809 C ILE A 50 7.856 -2.470 2.210 1.00 0.00 C ATOM 810 O ILE A 50 7.586 -1.287 2.132 1.00 0.00 O ATOM 811 CB ILE A 50 6.308 -4.418 2.635 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.476 -5.534 1.979 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.407 -3.567 3.536 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.379 -4.936 1.090 1.00 0.00 C ATOM 0 H ILE A 50 7.981 -5.352 1.073 1.00 0.00 H new ATOM 0 HA ILE A 50 6.191 -3.003 0.976 1.00 0.00 H new ATOM 0 HB ILE A 50 7.098 -4.872 3.234 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.124 -6.177 1.383 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.026 -6.161 2.749 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.953 -4.200 4.299 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.002 -2.790 4.016 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.624 -3.105 2.935 1.00 0.00 H new ATOM 0 HD11 ILE A 50 3.801 -5.740 0.635 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.720 -4.313 1.695 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.835 -4.329 0.308 1.00 0.00 H new ATOM 826 N ASP A 51 8.930 -2.886 2.855 1.00 0.00 N ATOM 827 CA ASP A 51 9.842 -1.879 3.508 1.00 0.00 C ATOM 828 C ASP A 51 10.423 -0.928 2.450 1.00 0.00 C ATOM 829 O ASP A 51 10.549 0.259 2.684 1.00 0.00 O ATOM 830 CB ASP A 51 10.972 -2.674 4.183 1.00 0.00 C ATOM 831 CG ASP A 51 10.395 -3.517 5.322 1.00 0.00 C ATOM 832 OD1 ASP A 51 9.650 -2.970 6.117 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.708 -4.695 5.378 1.00 0.00 O ATOM 0 H ASP A 51 9.211 -3.861 2.957 1.00 0.00 H new ATOM 0 HA ASP A 51 9.300 -1.275 4.236 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.464 -3.317 3.454 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.730 -1.992 4.569 1.00 0.00 H new ATOM 838 N LYS A 52 10.782 -1.435 1.284 1.00 0.00 N ATOM 839 CA LYS A 52 11.361 -0.532 0.222 1.00 0.00 C ATOM 840 C LYS A 52 10.382 0.609 -0.108 1.00 0.00 C ATOM 841 O LYS A 52 10.795 1.730 -0.341 1.00 0.00 O ATOM 842 CB LYS A 52 11.586 -1.403 -1.025 1.00 0.00 C ATOM 843 CG LYS A 52 12.697 -2.418 -0.744 1.00 0.00 C ATOM 844 CD LYS A 52 14.054 -1.797 -1.080 1.00 0.00 C ATOM 845 CE LYS A 52 15.048 -2.904 -1.438 1.00 0.00 C ATOM 846 NZ LYS A 52 16.138 -2.215 -2.184 1.00 0.00 N ATOM 0 H LYS A 52 10.701 -2.418 1.024 1.00 0.00 H new ATOM 0 HA LYS A 52 12.292 -0.081 0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 52 10.665 -1.921 -1.291 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.857 -0.777 -1.875 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.672 -2.719 0.303 1.00 0.00 H new ATOM 0 HG3 LYS A 52 12.540 -3.318 -1.338 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.951 -1.102 -1.914 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.423 -1.223 -0.230 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.431 -3.395 -0.544 1.00 0.00 H new ATOM 0 HE3 LYS A 52 14.578 -3.675 -2.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.860 -2.909 -2.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 15.745 -1.762 -3.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.572 -1.492 -1.576 1.00 0.00 H new ATOM 860 N THR A 53 9.090 0.341 -0.130 1.00 0.00 N ATOM 861 CA THR A 53 8.109 1.434 -0.448 1.00 0.00 C ATOM 862 C THR A 53 7.622 2.108 0.845 1.00 0.00 C ATOM 863 O THR A 53 7.548 3.321 0.920 1.00 0.00 O ATOM 864 CB THR A 53 6.936 0.759 -1.175 1.00 0.00 C ATOM 865 OG1 THR A 53 7.426 0.060 -2.310 1.00 0.00 O ATOM 866 CG2 THR A 53 5.931 1.822 -1.622 1.00 0.00 C ATOM 0 H THR A 53 8.679 -0.574 0.056 1.00 0.00 H new ATOM 0 HA THR A 53 8.564 2.209 -1.065 1.00 0.00 H new ATOM 0 HB THR A 53 6.443 0.059 -0.501 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.595 -0.875 -2.070 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.099 1.342 -2.138 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.557 2.358 -0.750 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.420 2.524 -2.297 1.00 0.00 H new