USER MOD reduce.3.24.130724 H: found=0, std=0, add=510, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 510 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 10 THR OG1 : rot -5:sc= -0.147 USER MOD Set 1.2: A 14 CYS SG : rot -146:sc= 1.99 USER MOD Set 1.3: A 60 TYR OH : rot -45:sc= 0.894 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -175:sc= 0.58 (180deg=0.472) USER MOD Single : A 9 MET CE :methyl -114:sc= -0.792 (180deg=-1.36) USER MOD Single : A 11 CYS SG : rot 14:sc= 0.245 USER MOD Single : A 12 ASN : amide:sc=-0.00411 X(o=-0.0041,f=-0.0041) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 16 MET CE :methyl -162:sc= -0.0316 (180deg=-0.386) USER MOD Single : A 19 THR OG1 : rot 69:sc= 1.24 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -167:sc=-0.00212 (180deg=-0.105) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -139:sc= 1.25 (180deg=0.452) USER MOD Single : A 45 THR OG1 : rot -21:sc= 0.208 USER MOD Single : A 49 LYS NZ :NH3+ 154:sc= 0.524 (180deg=0.194) USER MOD Single : A 53 GLN :FLIP amide:sc= -0.161 F(o=-0.68,f=-0.16) USER MOD Single : A 61 LYS NZ :NH3+ 133:sc= 0.254 (180deg=-0.833!) USER MOD ----------------------------------------------------------------- ATOM 18 N LEU A 2 -8.256 -3.493 5.052 1.00 0.00 N ATOM 19 CA LEU A 2 -7.639 -4.166 3.922 1.00 0.00 C ATOM 20 C LEU A 2 -6.163 -4.433 4.166 1.00 0.00 C ATOM 21 O LEU A 2 -5.459 -3.593 4.721 1.00 0.00 O ATOM 22 CB LEU A 2 -7.942 -3.378 2.632 1.00 0.00 C ATOM 23 CG LEU A 2 -8.931 -4.182 1.767 1.00 0.00 C ATOM 24 CD1 LEU A 2 -9.827 -3.277 0.920 1.00 0.00 C ATOM 25 CD2 LEU A 2 -8.137 -5.171 0.912 1.00 0.00 C ATOM 0 HA LEU A 2 -8.074 -5.158 3.796 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.364 -2.404 2.878 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.021 -3.196 2.078 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.610 -4.733 2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.507 -3.889 0.328 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.404 -2.622 1.573 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.210 -2.673 0.255 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.823 -5.749 0.293 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.444 -4.624 0.273 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.578 -5.845 1.561 1.00 0.00 H new ATOM 37 N LYS A 3 -5.714 -5.617 3.752 1.00 0.00 N ATOM 38 CA LYS A 3 -4.352 -6.105 3.896 1.00 0.00 C ATOM 39 C LYS A 3 -3.671 -6.209 2.549 1.00 0.00 C ATOM 40 O LYS A 3 -4.254 -6.738 1.600 1.00 0.00 O ATOM 41 CB LYS A 3 -4.411 -7.515 4.489 1.00 0.00 C ATOM 42 CG LYS A 3 -4.611 -7.506 6.003 1.00 0.00 C ATOM 43 CD LYS A 3 -4.914 -8.932 6.458 1.00 0.00 C ATOM 44 CE LYS A 3 -4.612 -9.089 7.944 1.00 0.00 C ATOM 45 NZ LYS A 3 -4.727 -10.501 8.334 1.00 0.00 N ATOM 0 H LYS A 3 -6.322 -6.290 3.286 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.798 -5.414 4.531 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.226 -8.068 4.022 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.488 -8.044 4.251 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.717 -7.131 6.501 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.430 -6.840 6.273 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.961 -9.168 6.266 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.317 -9.639 5.882 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.608 -8.724 8.160 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.304 -8.484 8.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.520 -10.599 9.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.693 -10.836 8.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.050 -11.069 7.786 1.00 0.00 H new ATOM 59 N LEU A 4 -2.421 -5.766 2.485 1.00 0.00 N ATOM 60 CA LEU A 4 -1.599 -5.803 1.292 1.00 0.00 C ATOM 61 C LEU A 4 -0.195 -6.239 1.653 1.00 0.00 C ATOM 62 O LEU A 4 0.247 -6.093 2.799 1.00 0.00 O ATOM 63 CB LEU A 4 -1.543 -4.422 0.619 1.00 0.00 C ATOM 64 CG LEU A 4 -2.675 -4.258 -0.409 1.00 0.00 C ATOM 65 CD1 LEU A 4 -3.513 -3.012 -0.119 1.00 0.00 C ATOM 66 CD2 LEU A 4 -2.111 -4.213 -1.828 1.00 0.00 C ATOM 0 H LEU A 4 -1.942 -5.360 3.288 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.042 -6.514 0.595 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.620 -3.642 1.376 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.579 -4.293 0.126 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.330 -5.125 -0.326 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.305 -2.925 -0.863 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.956 -3.094 0.874 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.877 -2.128 -0.160 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.928 -4.097 -2.541 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.426 -3.370 -1.921 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.577 -5.140 -2.037 1.00 0.00 H new ATOM 78 N LYS A 5 0.512 -6.706 0.632 1.00 0.00 N ATOM 79 CA LYS A 5 1.877 -7.178 0.664 1.00 0.00 C ATOM 80 C LYS A 5 2.587 -6.413 -0.436 1.00 0.00 C ATOM 81 O LYS A 5 2.113 -6.448 -1.572 1.00 0.00 O ATOM 82 CB LYS A 5 1.861 -8.682 0.383 1.00 0.00 C ATOM 83 CG LYS A 5 3.145 -9.355 0.890 1.00 0.00 C ATOM 84 CD LYS A 5 3.237 -10.840 0.507 1.00 0.00 C ATOM 85 CE LYS A 5 3.925 -11.096 -0.839 1.00 0.00 C ATOM 86 NZ LYS A 5 3.123 -10.715 -2.019 1.00 0.00 N ATOM 0 H LYS A 5 0.111 -6.766 -0.304 1.00 0.00 H new ATOM 0 HA LYS A 5 2.377 -7.022 1.620 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.995 -9.136 0.865 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.756 -8.853 -0.688 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.009 -8.827 0.486 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.193 -9.262 1.975 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.780 -11.373 1.288 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.231 -11.259 0.475 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.866 -10.546 -0.862 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.173 -12.155 -0.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.624 -10.998 -2.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.200 -11.193 -1.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.979 -9.685 -2.023 1.00 0.00 H new ATOM 100 N VAL A 6 3.654 -5.695 -0.116 1.00 0.00 N ATOM 101 CA VAL A 6 4.426 -4.922 -1.083 1.00 0.00 C ATOM 102 C VAL A 6 5.824 -5.500 -1.164 1.00 0.00 C ATOM 103 O VAL A 6 6.435 -5.774 -0.132 1.00 0.00 O ATOM 104 CB VAL A 6 4.542 -3.439 -0.687 1.00 0.00 C ATOM 105 CG1 VAL A 6 4.967 -2.573 -1.883 1.00 0.00 C ATOM 106 CG2 VAL A 6 3.252 -2.879 -0.107 1.00 0.00 C ATOM 0 H VAL A 6 4.014 -5.631 0.836 1.00 0.00 H new ATOM 0 HA VAL A 6 3.908 -4.979 -2.040 1.00 0.00 H new ATOM 0 HB VAL A 6 5.308 -3.401 0.088 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.040 -1.531 -1.570 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.936 -2.910 -2.250 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.227 -2.662 -2.678 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.395 -1.830 0.153 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.454 -2.964 -0.845 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.981 -3.441 0.787 1.00 0.00 H new ATOM 116 N GLU A 7 6.346 -5.614 -2.377 1.00 0.00 N ATOM 117 CA GLU A 7 7.672 -6.109 -2.665 1.00 0.00 C ATOM 118 C GLU A 7 8.421 -4.987 -3.383 1.00 0.00 C ATOM 119 O GLU A 7 7.824 -4.200 -4.127 1.00 0.00 O ATOM 120 CB GLU A 7 7.616 -7.384 -3.528 1.00 0.00 C ATOM 121 CG GLU A 7 8.345 -8.569 -2.888 1.00 0.00 C ATOM 122 CD GLU A 7 7.583 -9.131 -1.692 1.00 0.00 C ATOM 123 OE1 GLU A 7 6.601 -9.876 -1.922 1.00 0.00 O ATOM 124 OE2 GLU A 7 7.974 -8.854 -0.536 1.00 0.00 O ATOM 0 H GLU A 7 5.831 -5.352 -3.217 1.00 0.00 H new ATOM 0 HA GLU A 7 8.186 -6.385 -1.745 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.574 -7.655 -3.700 1.00 0.00 H new ATOM 0 HB3 GLU A 7 8.057 -7.176 -4.503 1.00 0.00 H new ATOM 0 HG2 GLU A 7 8.483 -9.354 -3.631 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.339 -8.254 -2.569 1.00 0.00 H new ATOM 131 N GLY A 8 9.735 -4.931 -3.183 1.00 0.00 N ATOM 132 CA GLY A 8 10.611 -3.942 -3.785 1.00 0.00 C ATOM 133 C GLY A 8 10.909 -2.755 -2.872 1.00 0.00 C ATOM 134 O GLY A 8 11.807 -1.980 -3.211 1.00 0.00 O ATOM 0 H GLY A 8 10.228 -5.591 -2.582 1.00 0.00 H new ATOM 0 HA2 GLY A 8 11.550 -4.421 -4.063 1.00 0.00 H new ATOM 0 HA3 GLY A 8 10.155 -3.577 -4.705 1.00 0.00 H new ATOM 138 N MET A 9 10.198 -2.557 -1.749 1.00 0.00 N ATOM 139 CA MET A 9 10.510 -1.425 -0.876 1.00 0.00 C ATOM 140 C MET A 9 11.904 -1.650 -0.278 1.00 0.00 C ATOM 141 O MET A 9 12.259 -2.788 0.049 1.00 0.00 O ATOM 142 CB MET A 9 9.462 -1.233 0.229 1.00 0.00 C ATOM 143 CG MET A 9 8.048 -1.008 -0.319 1.00 0.00 C ATOM 144 SD MET A 9 6.855 -0.417 0.919 1.00 0.00 S ATOM 145 CE MET A 9 6.855 -1.818 2.074 1.00 0.00 C ATOM 0 H MET A 9 9.428 -3.148 -1.435 1.00 0.00 H new ATOM 0 HA MET A 9 10.495 -0.509 -1.467 1.00 0.00 H new ATOM 0 HB2 MET A 9 9.460 -2.110 0.876 1.00 0.00 H new ATOM 0 HB3 MET A 9 9.746 -0.381 0.847 1.00 0.00 H new ATOM 0 HG2 MET A 9 8.097 -0.286 -1.134 1.00 0.00 H new ATOM 0 HG3 MET A 9 7.682 -1.943 -0.743 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.877 -2.299 2.062 1.00 0.00 H new ATOM 0 HE2 MET A 9 7.617 -2.537 1.774 1.00 0.00 H new ATOM 0 HE3 MET A 9 7.071 -1.460 3.081 1.00 0.00 H new ATOM 155 N THR A 10 12.661 -0.577 -0.056 1.00 0.00 N ATOM 156 CA THR A 10 14.020 -0.636 0.482 1.00 0.00 C ATOM 157 C THR A 10 14.296 0.412 1.565 1.00 0.00 C ATOM 158 O THR A 10 14.984 0.093 2.533 1.00 0.00 O ATOM 159 CB THR A 10 15.006 -0.472 -0.685 1.00 0.00 C ATOM 160 OG1 THR A 10 14.577 0.596 -1.509 1.00 0.00 O ATOM 161 CG2 THR A 10 15.126 -1.743 -1.524 1.00 0.00 C ATOM 0 H THR A 10 12.343 0.373 -0.248 1.00 0.00 H new ATOM 0 HA THR A 10 14.145 -1.602 0.971 1.00 0.00 H new ATOM 0 HB THR A 10 15.989 -0.263 -0.263 1.00 0.00 H new ATOM 0 HG1 THR A 10 13.709 0.923 -1.194 1.00 0.00 H new ATOM 0 HG21 THR A 10 15.834 -1.577 -2.336 1.00 0.00 H new ATOM 0 HG22 THR A 10 15.479 -2.561 -0.896 1.00 0.00 H new ATOM 0 HG23 THR A 10 14.151 -1.998 -1.939 1.00 0.00 H new ATOM 169 N CYS A 11 13.774 1.637 1.437 1.00 0.00 N ATOM 170 CA CYS A 11 13.951 2.733 2.394 1.00 0.00 C ATOM 171 C CYS A 11 12.641 3.521 2.514 1.00 0.00 C ATOM 172 O CYS A 11 11.669 3.220 1.812 1.00 0.00 O ATOM 173 CB CYS A 11 15.101 3.645 1.937 1.00 0.00 C ATOM 174 SG CYS A 11 16.695 2.833 2.225 1.00 0.00 S ATOM 0 H CYS A 11 13.198 1.901 0.638 1.00 0.00 H new ATOM 0 HA CYS A 11 14.206 2.329 3.374 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.990 3.880 0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 11 15.063 4.590 2.479 1.00 0.00 H new ATOM 0 HG CYS A 11 16.501 1.571 2.468 1.00 0.00 H new ATOM 180 N ASN A 12 12.613 4.568 3.355 1.00 0.00 N ATOM 181 CA ASN A 12 11.422 5.402 3.563 1.00 0.00 C ATOM 182 C ASN A 12 10.854 5.934 2.253 1.00 0.00 C ATOM 183 O ASN A 12 9.637 5.985 2.130 1.00 0.00 O ATOM 184 CB ASN A 12 11.687 6.583 4.505 1.00 0.00 C ATOM 185 CG ASN A 12 10.450 7.479 4.641 1.00 0.00 C ATOM 186 OD1 ASN A 12 10.477 8.653 4.277 1.00 0.00 O ATOM 187 ND2 ASN A 12 9.347 6.966 5.160 1.00 0.00 N ATOM 0 H ASN A 12 13.418 4.859 3.910 1.00 0.00 H new ATOM 0 HA ASN A 12 10.690 4.741 4.027 1.00 0.00 H new ATOM 0 HB2 ASN A 12 11.977 6.209 5.487 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.524 7.171 4.128 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.513 7.545 5.260 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.330 5.991 5.460 1.00 0.00 H new ATOM 194 N HIS A 13 11.698 6.272 1.271 1.00 0.00 N ATOM 195 CA HIS A 13 11.262 6.776 -0.031 1.00 0.00 C ATOM 196 C HIS A 13 10.226 5.841 -0.665 1.00 0.00 C ATOM 197 O HIS A 13 9.303 6.294 -1.341 1.00 0.00 O ATOM 198 CB HIS A 13 12.480 6.954 -0.950 1.00 0.00 C ATOM 199 CG HIS A 13 13.450 7.999 -0.461 1.00 0.00 C ATOM 200 ND1 HIS A 13 13.112 9.257 -0.018 1.00 0.00 N ATOM 201 CD2 HIS A 13 14.812 7.884 -0.386 1.00 0.00 C ATOM 202 CE1 HIS A 13 14.242 9.876 0.347 1.00 0.00 C ATOM 203 NE2 HIS A 13 15.306 9.088 0.130 1.00 0.00 N ATOM 0 H HIS A 13 12.712 6.202 1.361 1.00 0.00 H new ATOM 0 HA HIS A 13 10.783 7.745 0.110 1.00 0.00 H new ATOM 0 HB2 HIS A 13 13.000 6.000 -1.041 1.00 0.00 H new ATOM 0 HB3 HIS A 13 12.136 7.226 -1.948 1.00 0.00 H new ATOM 0 HD2 HIS A 13 15.398 7.023 -0.672 1.00 0.00 H new ATOM 0 HE1 HIS A 13 14.290 10.873 0.760 1.00 0.00 H new ATOM 0 HE2 HIS A 13 16.283 9.321 0.306 1.00 0.00 H new ATOM 211 N CYS A 14 10.363 4.531 -0.457 1.00 0.00 N ATOM 212 CA CYS A 14 9.436 3.548 -0.979 1.00 0.00 C ATOM 213 C CYS A 14 8.155 3.606 -0.153 1.00 0.00 C ATOM 214 O CYS A 14 7.080 3.821 -0.705 1.00 0.00 O ATOM 215 CB CYS A 14 10.054 2.150 -0.907 1.00 0.00 C ATOM 216 SG CYS A 14 11.714 2.158 -1.632 1.00 0.00 S ATOM 0 H CYS A 14 11.128 4.128 0.083 1.00 0.00 H new ATOM 0 HA CYS A 14 9.211 3.765 -2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.105 1.820 0.131 1.00 0.00 H new ATOM 0 HB3 CYS A 14 9.422 1.438 -1.437 1.00 0.00 H new ATOM 0 HG CYS A 14 11.938 1.018 -2.216 1.00 0.00 H new ATOM 222 N VAL A 15 8.277 3.446 1.168 1.00 0.00 N ATOM 223 CA VAL A 15 7.168 3.452 2.117 1.00 0.00 C ATOM 224 C VAL A 15 6.268 4.668 1.895 1.00 0.00 C ATOM 225 O VAL A 15 5.055 4.524 1.751 1.00 0.00 O ATOM 226 CB VAL A 15 7.708 3.434 3.566 1.00 0.00 C ATOM 227 CG1 VAL A 15 6.592 3.272 4.606 1.00 0.00 C ATOM 228 CG2 VAL A 15 8.707 2.297 3.793 1.00 0.00 C ATOM 0 H VAL A 15 9.182 3.304 1.618 1.00 0.00 H new ATOM 0 HA VAL A 15 6.570 2.556 1.954 1.00 0.00 H new ATOM 0 HB VAL A 15 8.197 4.400 3.694 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.025 3.266 5.606 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.891 4.102 4.519 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.066 2.333 4.432 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.060 2.323 4.824 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.220 1.341 3.600 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.553 2.416 3.117 1.00 0.00 H new ATOM 238 N MET A 16 6.846 5.869 1.855 1.00 0.00 N ATOM 239 CA MET A 16 6.115 7.108 1.676 1.00 0.00 C ATOM 240 C MET A 16 5.451 7.209 0.304 1.00 0.00 C ATOM 241 O MET A 16 4.348 7.758 0.211 1.00 0.00 O ATOM 242 CB MET A 16 7.038 8.290 1.981 1.00 0.00 C ATOM 243 CG MET A 16 8.070 8.613 0.902 1.00 0.00 C ATOM 244 SD MET A 16 9.065 10.065 1.294 1.00 0.00 S ATOM 245 CE MET A 16 7.811 11.336 1.008 1.00 0.00 C ATOM 0 H MET A 16 7.853 6.002 1.948 1.00 0.00 H new ATOM 0 HA MET A 16 5.287 7.128 2.384 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.424 9.175 2.148 1.00 0.00 H new ATOM 0 HB3 MET A 16 7.564 8.086 2.914 1.00 0.00 H new ATOM 0 HG2 MET A 16 8.727 7.754 0.767 1.00 0.00 H new ATOM 0 HG3 MET A 16 7.558 8.775 -0.046 1.00 0.00 H new ATOM 0 HE1 MET A 16 8.296 12.304 0.885 1.00 0.00 H new ATOM 0 HE2 MET A 16 7.248 11.095 0.107 1.00 0.00 H new ATOM 0 HE3 MET A 16 7.133 11.376 1.860 1.00 0.00 H new ATOM 255 N ALA A 17 6.100 6.725 -0.761 1.00 0.00 N ATOM 256 CA ALA A 17 5.544 6.762 -2.107 1.00 0.00 C ATOM 257 C ALA A 17 4.281 5.908 -2.109 1.00 0.00 C ATOM 258 O ALA A 17 3.201 6.405 -2.430 1.00 0.00 O ATOM 259 CB ALA A 17 6.576 6.276 -3.124 1.00 0.00 C ATOM 0 H ALA A 17 7.025 6.298 -0.708 1.00 0.00 H new ATOM 0 HA ALA A 17 5.286 7.781 -2.397 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.145 6.310 -4.124 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.455 6.919 -3.086 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.865 5.252 -2.888 1.00 0.00 H new ATOM 265 N VAL A 18 4.416 4.658 -1.659 1.00 0.00 N ATOM 266 CA VAL A 18 3.363 3.659 -1.543 1.00 0.00 C ATOM 267 C VAL A 18 2.224 4.236 -0.689 1.00 0.00 C ATOM 268 O VAL A 18 1.068 4.205 -1.103 1.00 0.00 O ATOM 269 CB VAL A 18 4.006 2.372 -0.972 1.00 0.00 C ATOM 270 CG1 VAL A 18 2.998 1.281 -0.597 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.995 1.762 -1.983 1.00 0.00 C ATOM 0 H VAL A 18 5.319 4.300 -1.349 1.00 0.00 H new ATOM 0 HA VAL A 18 2.913 3.398 -2.501 1.00 0.00 H new ATOM 0 HB VAL A 18 4.509 2.695 -0.061 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.529 0.414 -0.205 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.315 1.662 0.163 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.431 0.990 -1.481 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.435 0.858 -1.561 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.467 1.513 -2.903 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.784 2.482 -2.201 1.00 0.00 H new ATOM 281 N THR A 19 2.538 4.819 0.473 1.00 0.00 N ATOM 282 CA THR A 19 1.570 5.422 1.386 1.00 0.00 C ATOM 283 C THR A 19 0.713 6.454 0.649 1.00 0.00 C ATOM 284 O THR A 19 -0.508 6.314 0.564 1.00 0.00 O ATOM 285 CB THR A 19 2.312 6.067 2.574 1.00 0.00 C ATOM 286 OG1 THR A 19 3.012 5.096 3.316 1.00 0.00 O ATOM 287 CG2 THR A 19 1.393 6.802 3.549 1.00 0.00 C ATOM 0 H THR A 19 3.498 4.884 0.810 1.00 0.00 H new ATOM 0 HA THR A 19 0.905 4.648 1.769 1.00 0.00 H new ATOM 0 HB THR A 19 2.988 6.791 2.119 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.758 4.751 2.782 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.987 7.229 4.357 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.869 7.600 3.023 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.667 6.102 3.963 1.00 0.00 H new ATOM 295 N LYS A 20 1.334 7.511 0.116 1.00 0.00 N ATOM 296 CA LYS A 20 0.589 8.549 -0.586 1.00 0.00 C ATOM 297 C LYS A 20 -0.091 8.042 -1.846 1.00 0.00 C ATOM 298 O LYS A 20 -1.118 8.600 -2.212 1.00 0.00 O ATOM 299 CB LYS A 20 1.487 9.760 -0.856 1.00 0.00 C ATOM 300 CG LYS A 20 1.456 10.770 0.302 1.00 0.00 C ATOM 301 CD LYS A 20 0.182 11.624 0.244 1.00 0.00 C ATOM 302 CE LYS A 20 0.210 12.737 1.289 1.00 0.00 C ATOM 303 NZ LYS A 20 -0.985 13.601 1.195 1.00 0.00 N ATOM 0 H LYS A 20 2.341 7.666 0.159 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.222 8.868 0.069 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.511 9.423 -1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.166 10.252 -1.774 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.502 10.241 1.254 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.334 11.414 0.253 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.078 12.059 -0.750 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.690 10.991 0.408 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.266 12.300 2.286 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.108 13.341 1.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.933 14.346 1.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.025 14.037 0.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.840 13.029 1.348 1.00 0.00 H new ATOM 317 N ALA A 21 0.418 6.995 -2.488 1.00 0.00 N ATOM 318 CA ALA A 21 -0.208 6.459 -3.680 1.00 0.00 C ATOM 319 C ALA A 21 -1.518 5.787 -3.295 1.00 0.00 C ATOM 320 O ALA A 21 -2.537 6.023 -3.938 1.00 0.00 O ATOM 321 CB ALA A 21 0.723 5.478 -4.367 1.00 0.00 C ATOM 0 H ALA A 21 1.264 6.504 -2.198 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.416 7.268 -4.381 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.240 5.083 -5.261 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.645 5.987 -4.648 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.954 4.658 -3.687 1.00 0.00 H new ATOM 327 N LEU A 22 -1.508 4.987 -2.223 1.00 0.00 N ATOM 328 CA LEU A 22 -2.697 4.294 -1.731 1.00 0.00 C ATOM 329 C LEU A 22 -3.772 5.322 -1.389 1.00 0.00 C ATOM 330 O LEU A 22 -4.960 5.054 -1.549 1.00 0.00 O ATOM 331 CB LEU A 22 -2.360 3.435 -0.497 1.00 0.00 C ATOM 332 CG LEU A 22 -1.562 2.163 -0.832 1.00 0.00 C ATOM 333 CD1 LEU A 22 -0.846 1.613 0.404 1.00 0.00 C ATOM 334 CD2 LEU A 22 -2.487 1.068 -1.366 1.00 0.00 C ATOM 0 H LEU A 22 -0.670 4.803 -1.672 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.068 3.627 -2.509 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.788 4.037 0.209 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.287 3.152 0.002 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.828 2.441 -1.589 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.291 0.714 0.133 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.155 2.364 0.789 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.581 1.369 1.171 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.902 0.178 -1.596 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.236 0.825 -0.612 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.983 1.420 -2.270 1.00 0.00 H new ATOM 346 N LYS A 23 -3.370 6.516 -0.941 1.00 0.00 N ATOM 347 CA LYS A 23 -4.300 7.584 -0.598 1.00 0.00 C ATOM 348 C LYS A 23 -5.005 8.200 -1.821 1.00 0.00 C ATOM 349 O LYS A 23 -5.989 8.918 -1.636 1.00 0.00 O ATOM 350 CB LYS A 23 -3.582 8.655 0.233 1.00 0.00 C ATOM 351 CG LYS A 23 -3.206 8.167 1.639 1.00 0.00 C ATOM 352 CD LYS A 23 -2.356 9.221 2.365 1.00 0.00 C ATOM 353 CE LYS A 23 -2.352 9.029 3.880 1.00 0.00 C ATOM 354 NZ LYS A 23 -3.654 9.376 4.478 1.00 0.00 N ATOM 0 H LYS A 23 -2.390 6.764 -0.808 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.094 7.137 -0.001 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.679 8.969 -0.291 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.223 9.532 0.318 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.110 7.962 2.213 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.653 7.230 1.569 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.332 9.175 1.994 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.737 10.215 2.129 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.109 7.993 4.115 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.572 9.648 4.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.554 9.447 5.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.979 10.288 4.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.350 8.638 4.248 1.00 0.00 H new ATOM 368 N LYS A 24 -4.550 7.942 -3.054 1.00 0.00 N ATOM 369 CA LYS A 24 -5.167 8.464 -4.283 1.00 0.00 C ATOM 370 C LYS A 24 -6.426 7.668 -4.668 1.00 0.00 C ATOM 371 O LYS A 24 -7.124 8.035 -5.621 1.00 0.00 O ATOM 372 CB LYS A 24 -4.153 8.420 -5.448 1.00 0.00 C ATOM 373 CG LYS A 24 -2.891 9.258 -5.188 1.00 0.00 C ATOM 374 CD LYS A 24 -1.982 9.429 -6.415 1.00 0.00 C ATOM 375 CE LYS A 24 -1.476 8.096 -6.983 1.00 0.00 C ATOM 376 NZ LYS A 24 -0.300 8.258 -7.869 1.00 0.00 N ATOM 0 H LYS A 24 -3.733 7.358 -3.230 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.462 9.495 -4.090 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.863 7.385 -5.629 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.638 8.778 -6.356 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.191 10.244 -4.832 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.317 8.791 -4.388 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.528 9.964 -7.192 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.127 10.048 -6.143 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.216 7.431 -6.159 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.280 7.615 -7.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.001 7.327 -8.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.552 8.870 -8.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.480 8.691 -7.335 1.00 0.00 H new ATOM 390 N VAL A 25 -6.698 6.564 -3.969 1.00 0.00 N ATOM 391 CA VAL A 25 -7.823 5.678 -4.205 1.00 0.00 C ATOM 392 C VAL A 25 -9.130 6.237 -3.626 1.00 0.00 C ATOM 393 O VAL A 25 -9.186 6.529 -2.431 1.00 0.00 O ATOM 394 CB VAL A 25 -7.464 4.300 -3.626 1.00 0.00 C ATOM 395 CG1 VAL A 25 -8.634 3.329 -3.739 1.00 0.00 C ATOM 396 CG2 VAL A 25 -6.248 3.705 -4.354 1.00 0.00 C ATOM 0 H VAL A 25 -6.112 6.257 -3.193 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.007 5.587 -5.276 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.225 4.445 -2.573 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.348 2.364 -3.321 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.489 3.724 -3.189 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.903 3.204 -4.788 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.011 2.730 -3.929 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.477 3.593 -5.414 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.392 4.370 -4.237 1.00 0.00 H new ATOM 406 N PRO A 26 -10.210 6.331 -4.424 1.00 0.00 N ATOM 407 CA PRO A 26 -11.488 6.844 -3.963 1.00 0.00 C ATOM 408 C PRO A 26 -12.137 5.918 -2.930 1.00 0.00 C ATOM 409 O PRO A 26 -12.638 4.837 -3.248 1.00 0.00 O ATOM 410 CB PRO A 26 -12.357 7.034 -5.206 1.00 0.00 C ATOM 411 CG PRO A 26 -11.755 6.078 -6.229 1.00 0.00 C ATOM 412 CD PRO A 26 -10.281 6.017 -5.842 1.00 0.00 C ATOM 0 HA PRO A 26 -11.360 7.794 -3.443 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -13.401 6.795 -5.003 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.329 8.065 -5.559 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -12.223 5.095 -6.182 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -11.887 6.445 -7.247 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -9.869 5.028 -6.041 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -9.697 6.729 -6.426 1.00 0.00 H new ATOM 420 N GLY A 27 -12.129 6.345 -1.673 1.00 0.00 N ATOM 421 CA GLY A 27 -12.702 5.660 -0.521 1.00 0.00 C ATOM 422 C GLY A 27 -11.722 5.481 0.619 1.00 0.00 C ATOM 423 O GLY A 27 -12.105 5.045 1.703 1.00 0.00 O ATOM 0 H GLY A 27 -11.696 7.232 -1.415 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.564 6.223 -0.164 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.067 4.682 -0.834 1.00 0.00 H new ATOM 427 N VAL A 28 -10.444 5.763 0.404 1.00 0.00 N ATOM 428 CA VAL A 28 -9.460 5.601 1.451 1.00 0.00 C ATOM 429 C VAL A 28 -9.522 6.780 2.433 1.00 0.00 C ATOM 430 O VAL A 28 -9.716 7.934 2.046 1.00 0.00 O ATOM 431 CB VAL A 28 -8.096 5.423 0.775 1.00 0.00 C ATOM 432 CG1 VAL A 28 -7.594 6.728 0.173 1.00 0.00 C ATOM 433 CG2 VAL A 28 -7.074 4.801 1.725 1.00 0.00 C ATOM 0 H VAL A 28 -10.072 6.103 -0.483 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.656 4.718 2.059 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.230 4.723 -0.050 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.625 6.563 -0.297 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.305 7.081 -0.574 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.493 7.476 0.959 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.119 4.690 1.211 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -6.945 5.446 2.594 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.427 3.822 2.049 1.00 0.00 H new ATOM 443 N GLU A 29 -9.257 6.493 3.705 1.00 0.00 N ATOM 444 CA GLU A 29 -9.228 7.435 4.807 1.00 0.00 C ATOM 445 C GLU A 29 -7.868 7.321 5.494 1.00 0.00 C ATOM 446 O GLU A 29 -7.134 8.307 5.583 1.00 0.00 O ATOM 447 CB GLU A 29 -10.377 7.098 5.755 1.00 0.00 C ATOM 448 CG GLU A 29 -11.724 7.501 5.155 1.00 0.00 C ATOM 449 CD GLU A 29 -11.910 9.021 5.174 1.00 0.00 C ATOM 450 OE1 GLU A 29 -12.223 9.620 6.224 1.00 0.00 O ATOM 451 OE2 GLU A 29 -11.681 9.681 4.133 1.00 0.00 O ATOM 0 H GLU A 29 -9.046 5.541 4.005 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.356 8.463 4.469 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.375 6.029 5.967 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.231 7.612 6.705 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.791 7.137 4.130 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.530 7.027 5.715 1.00 0.00 H new ATOM 458 N LYS A 30 -7.470 6.111 5.898 1.00 0.00 N ATOM 459 CA LYS A 30 -6.203 5.857 6.569 1.00 0.00 C ATOM 460 C LYS A 30 -5.520 4.669 5.923 1.00 0.00 C ATOM 461 O LYS A 30 -6.185 3.751 5.434 1.00 0.00 O ATOM 462 CB LYS A 30 -6.475 5.582 8.057 1.00 0.00 C ATOM 463 CG LYS A 30 -6.221 6.815 8.933 1.00 0.00 C ATOM 464 CD LYS A 30 -6.854 6.673 10.323 1.00 0.00 C ATOM 465 CE LYS A 30 -6.557 5.341 11.030 1.00 0.00 C ATOM 466 NZ LYS A 30 -5.122 5.119 11.290 1.00 0.00 N ATOM 0 H LYS A 30 -8.032 5.271 5.763 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.548 6.724 6.480 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.508 5.257 8.181 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.841 4.762 8.395 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.147 6.970 9.038 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.624 7.699 8.440 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.502 7.490 10.953 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.934 6.786 10.229 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.098 5.313 11.976 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.938 4.522 10.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.993 4.204 11.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.602 5.115 10.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.757 5.881 11.897 1.00 0.00 H new ATOM 480 N VAL A 31 -4.194 4.716 5.916 1.00 0.00 N ATOM 481 CA VAL A 31 -3.296 3.709 5.389 1.00 0.00 C ATOM 482 C VAL A 31 -2.074 3.712 6.305 1.00 0.00 C ATOM 483 O VAL A 31 -1.776 4.731 6.940 1.00 0.00 O ATOM 484 CB VAL A 31 -2.889 4.012 3.928 1.00 0.00 C ATOM 485 CG1 VAL A 31 -4.091 4.040 2.985 1.00 0.00 C ATOM 486 CG2 VAL A 31 -2.148 5.340 3.762 1.00 0.00 C ATOM 0 H VAL A 31 -3.689 5.513 6.305 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.781 2.733 5.368 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.218 3.193 3.668 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.753 4.257 1.971 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.590 3.071 3.002 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.789 4.813 3.308 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.894 5.486 2.712 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.786 6.157 4.098 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.235 5.324 4.357 1.00 0.00 H new ATOM 496 N GLU A 32 -1.364 2.599 6.359 1.00 0.00 N ATOM 497 CA GLU A 32 -0.159 2.407 7.137 1.00 0.00 C ATOM 498 C GLU A 32 0.697 1.483 6.284 1.00 0.00 C ATOM 499 O GLU A 32 0.158 0.562 5.670 1.00 0.00 O ATOM 500 CB GLU A 32 -0.486 1.776 8.503 1.00 0.00 C ATOM 501 CG GLU A 32 0.703 1.837 9.469 1.00 0.00 C ATOM 502 CD GLU A 32 1.094 3.290 9.738 1.00 0.00 C ATOM 503 OE1 GLU A 32 0.390 3.950 10.540 1.00 0.00 O ATOM 504 OE2 GLU A 32 2.031 3.777 9.063 1.00 0.00 O ATOM 0 H GLU A 32 -1.628 1.765 5.834 1.00 0.00 H new ATOM 0 HA GLU A 32 0.352 3.344 7.361 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.338 2.292 8.945 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.782 0.737 8.360 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.445 1.343 10.406 1.00 0.00 H new ATOM 0 HG3 GLU A 32 1.551 1.297 9.047 1.00 0.00 H new ATOM 511 N VAL A 33 1.997 1.737 6.194 1.00 0.00 N ATOM 512 CA VAL A 33 2.928 0.927 5.413 1.00 0.00 C ATOM 513 C VAL A 33 4.159 0.720 6.291 1.00 0.00 C ATOM 514 O VAL A 33 4.588 1.660 6.969 1.00 0.00 O ATOM 515 CB VAL A 33 3.237 1.606 4.057 1.00 0.00 C ATOM 516 CG1 VAL A 33 4.068 0.689 3.145 1.00 0.00 C ATOM 517 CG2 VAL A 33 1.970 2.008 3.279 1.00 0.00 C ATOM 0 H VAL A 33 2.442 2.523 6.668 1.00 0.00 H new ATOM 0 HA VAL A 33 2.510 -0.044 5.148 1.00 0.00 H new ATOM 0 HB VAL A 33 3.796 2.505 4.315 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.267 1.197 2.202 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.012 0.449 3.634 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.515 -0.230 2.952 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.255 2.479 2.338 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.372 1.120 3.074 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.385 2.710 3.873 1.00 0.00 H new ATOM 527 N SER A 34 4.733 -0.482 6.252 1.00 0.00 N ATOM 528 CA SER A 34 5.890 -0.858 7.039 1.00 0.00 C ATOM 529 C SER A 34 6.947 -1.512 6.161 1.00 0.00 C ATOM 530 O SER A 34 6.692 -2.569 5.584 1.00 0.00 O ATOM 531 CB SER A 34 5.417 -1.820 8.129 1.00 0.00 C ATOM 532 OG SER A 34 4.520 -1.177 9.015 1.00 0.00 O ATOM 0 H SER A 34 4.392 -1.235 5.655 1.00 0.00 H new ATOM 0 HA SER A 34 6.346 0.024 7.488 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.929 -2.681 7.673 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.276 -2.197 8.685 1.00 0.00 H new ATOM 0 HG SER A 34 4.229 -1.811 9.703 1.00 0.00 H new ATOM 538 N LEU A 35 8.123 -0.884 6.053 1.00 0.00 N ATOM 539 CA LEU A 35 9.234 -1.401 5.261 1.00 0.00 C ATOM 540 C LEU A 35 9.657 -2.763 5.786 1.00 0.00 C ATOM 541 O LEU A 35 9.679 -3.724 5.024 1.00 0.00 O ATOM 542 CB LEU A 35 10.423 -0.426 5.272 1.00 0.00 C ATOM 543 CG LEU A 35 11.752 -0.996 4.746 1.00 0.00 C ATOM 544 CD1 LEU A 35 11.658 -1.416 3.274 1.00 0.00 C ATOM 545 CD2 LEU A 35 12.822 0.086 4.893 1.00 0.00 C ATOM 0 H LEU A 35 8.327 0.001 6.517 1.00 0.00 H new ATOM 0 HA LEU A 35 8.900 -1.507 4.229 1.00 0.00 H new ATOM 0 HB2 LEU A 35 10.160 0.447 4.674 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.576 -0.078 6.294 1.00 0.00 H new ATOM 0 HG LEU A 35 12.001 -1.886 5.324 1.00 0.00 H new ATOM 0 HD11 LEU A 35 12.619 -1.812 2.947 1.00 0.00 H new ATOM 0 HD12 LEU A 35 10.892 -2.184 3.163 1.00 0.00 H new ATOM 0 HD13 LEU A 35 11.396 -0.551 2.665 1.00 0.00 H new ATOM 0 HD21 LEU A 35 13.776 -0.293 4.527 1.00 0.00 H new ATOM 0 HD22 LEU A 35 12.534 0.964 4.314 1.00 0.00 H new ATOM 0 HD23 LEU A 35 12.920 0.360 5.943 1.00 0.00 H new ATOM 557 N GLU A 36 9.968 -2.857 7.080 1.00 0.00 N ATOM 558 CA GLU A 36 10.413 -4.105 7.687 1.00 0.00 C ATOM 559 C GLU A 36 9.419 -5.254 7.511 1.00 0.00 C ATOM 560 O GLU A 36 9.835 -6.378 7.245 1.00 0.00 O ATOM 561 CB GLU A 36 10.808 -3.868 9.149 1.00 0.00 C ATOM 562 CG GLU A 36 9.689 -3.458 10.117 1.00 0.00 C ATOM 563 CD GLU A 36 10.240 -3.282 11.534 1.00 0.00 C ATOM 564 OE1 GLU A 36 11.076 -2.368 11.735 1.00 0.00 O ATOM 565 OE2 GLU A 36 9.858 -4.043 12.451 1.00 0.00 O ATOM 0 H GLU A 36 9.918 -2.073 7.730 1.00 0.00 H new ATOM 0 HA GLU A 36 11.302 -4.436 7.149 1.00 0.00 H new ATOM 0 HB2 GLU A 36 11.266 -4.782 9.528 1.00 0.00 H new ATOM 0 HB3 GLU A 36 11.575 -3.094 9.171 1.00 0.00 H new ATOM 0 HG2 GLU A 36 9.232 -2.527 9.780 1.00 0.00 H new ATOM 0 HG3 GLU A 36 8.905 -4.216 10.117 1.00 0.00 H new ATOM 572 N LYS A 37 8.115 -4.981 7.600 1.00 0.00 N ATOM 573 CA LYS A 37 7.086 -6.011 7.456 1.00 0.00 C ATOM 574 C LYS A 37 6.694 -6.281 6.003 1.00 0.00 C ATOM 575 O LYS A 37 6.108 -7.332 5.733 1.00 0.00 O ATOM 576 CB LYS A 37 5.830 -5.640 8.269 1.00 0.00 C ATOM 577 CG LYS A 37 6.071 -5.229 9.734 1.00 0.00 C ATOM 578 CD LYS A 37 6.975 -6.212 10.489 1.00 0.00 C ATOM 579 CE LYS A 37 7.037 -5.887 11.985 1.00 0.00 C ATOM 580 NZ LYS A 37 8.301 -6.334 12.610 1.00 0.00 N ATOM 0 H LYS A 37 7.746 -4.046 7.773 1.00 0.00 H new ATOM 0 HA LYS A 37 7.526 -6.930 7.844 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.322 -4.820 7.761 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.150 -6.492 8.259 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.522 -4.237 9.758 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.113 -5.156 10.248 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.603 -7.228 10.352 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.980 -6.180 10.067 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.927 -4.812 12.125 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.197 -6.362 12.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.100 -6.745 13.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 8.753 -7.050 12.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.940 -5.521 12.720 1.00 0.00 H new ATOM 594 N GLY A 38 7.003 -5.379 5.067 1.00 0.00 N ATOM 595 CA GLY A 38 6.639 -5.538 3.664 1.00 0.00 C ATOM 596 C GLY A 38 5.112 -5.574 3.514 1.00 0.00 C ATOM 597 O GLY A 38 4.599 -6.168 2.567 1.00 0.00 O ATOM 0 H GLY A 38 7.513 -4.518 5.265 1.00 0.00 H new ATOM 0 HA2 GLY A 38 7.050 -4.716 3.079 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.072 -6.457 3.270 1.00 0.00 H new ATOM 601 N GLU A 39 4.368 -4.969 4.450 1.00 0.00 N ATOM 602 CA GLU A 39 2.911 -4.955 4.425 1.00 0.00 C ATOM 603 C GLU A 39 2.386 -3.532 4.531 1.00 0.00 C ATOM 604 O GLU A 39 3.043 -2.625 5.061 1.00 0.00 O ATOM 605 CB GLU A 39 2.313 -5.836 5.542 1.00 0.00 C ATOM 606 CG GLU A 39 2.519 -7.336 5.286 1.00 0.00 C ATOM 607 CD GLU A 39 1.655 -8.244 6.173 1.00 0.00 C ATOM 608 OE1 GLU A 39 1.327 -7.905 7.335 1.00 0.00 O ATOM 609 OE2 GLU A 39 1.243 -9.319 5.672 1.00 0.00 O ATOM 0 H GLU A 39 4.769 -4.475 5.247 1.00 0.00 H new ATOM 0 HA GLU A 39 2.596 -5.374 3.469 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.770 -5.568 6.495 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.246 -5.630 5.631 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.298 -7.550 4.240 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.569 -7.581 5.446 1.00 0.00 H new ATOM 616 N ALA A 40 1.175 -3.362 4.009 1.00 0.00 N ATOM 617 CA ALA A 40 0.428 -2.128 3.979 1.00 0.00 C ATOM 618 C ALA A 40 -0.986 -2.467 4.433 1.00 0.00 C ATOM 619 O ALA A 40 -1.598 -3.395 3.904 1.00 0.00 O ATOM 620 CB ALA A 40 0.453 -1.528 2.571 1.00 0.00 C ATOM 0 H ALA A 40 0.668 -4.132 3.573 1.00 0.00 H new ATOM 0 HA ALA A 40 0.860 -1.376 4.638 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.114 -0.597 2.562 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.484 -1.328 2.279 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.007 -2.231 1.868 1.00 0.00 H new ATOM 626 N LEU A 41 -1.486 -1.768 5.449 1.00 0.00 N ATOM 627 CA LEU A 41 -2.821 -1.971 6.000 1.00 0.00 C ATOM 628 C LEU A 41 -3.617 -0.714 5.699 1.00 0.00 C ATOM 629 O LEU A 41 -3.109 0.400 5.864 1.00 0.00 O ATOM 630 CB LEU A 41 -2.768 -2.235 7.515 1.00 0.00 C ATOM 631 CG LEU A 41 -2.517 -3.698 7.947 1.00 0.00 C ATOM 632 CD1 LEU A 41 -3.793 -4.543 7.900 1.00 0.00 C ATOM 633 CD2 LEU A 41 -1.425 -4.420 7.147 1.00 0.00 C ATOM 0 H LEU A 41 -0.963 -1.030 5.921 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.289 -2.847 5.550 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.983 -1.612 7.944 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.710 -1.906 7.953 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.166 -3.604 8.975 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -3.566 -5.562 8.212 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.538 -4.115 8.572 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.185 -4.554 6.883 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.316 -5.439 7.517 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.702 -4.444 6.093 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.480 -3.890 7.261 1.00 0.00 H new ATOM 645 N VAL A 42 -4.875 -0.868 5.309 1.00 0.00 N ATOM 646 CA VAL A 42 -5.768 0.221 4.971 1.00 0.00 C ATOM 647 C VAL A 42 -6.936 0.156 5.943 1.00 0.00 C ATOM 648 O VAL A 42 -7.344 -0.927 6.352 1.00 0.00 O ATOM 649 CB VAL A 42 -6.165 0.057 3.491 1.00 0.00 C ATOM 650 CG1 VAL A 42 -7.109 1.169 3.021 1.00 0.00 C ATOM 651 CG2 VAL A 42 -4.907 0.014 2.602 1.00 0.00 C ATOM 0 H VAL A 42 -5.312 -1.785 5.218 1.00 0.00 H new ATOM 0 HA VAL A 42 -5.319 1.210 5.067 1.00 0.00 H new ATOM 0 HB VAL A 42 -6.703 -0.887 3.401 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -7.362 1.012 1.972 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -8.019 1.151 3.620 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -6.618 2.135 3.135 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -5.202 -0.102 1.559 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.347 0.942 2.719 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.281 -0.828 2.898 1.00 0.00 H new ATOM 661 N GLU A 43 -7.481 1.316 6.299 1.00 0.00 N ATOM 662 CA GLU A 43 -8.606 1.447 7.214 1.00 0.00 C ATOM 663 C GLU A 43 -9.819 2.082 6.524 1.00 0.00 C ATOM 664 O GLU A 43 -10.912 2.055 7.084 1.00 0.00 O ATOM 665 CB GLU A 43 -8.138 2.246 8.438 1.00 0.00 C ATOM 666 CG GLU A 43 -7.684 1.340 9.586 1.00 0.00 C ATOM 667 CD GLU A 43 -8.842 0.976 10.519 1.00 0.00 C ATOM 668 OE1 GLU A 43 -9.076 1.747 11.481 1.00 0.00 O ATOM 669 OE2 GLU A 43 -9.476 -0.097 10.355 1.00 0.00 O ATOM 0 H GLU A 43 -7.142 2.212 5.949 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.940 0.462 7.541 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.316 2.901 8.149 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.950 2.886 8.783 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.247 0.429 9.178 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.902 1.841 10.156 1.00 0.00 H new ATOM 676 N GLY A 44 -9.639 2.643 5.323 1.00 0.00 N ATOM 677 CA GLY A 44 -10.714 3.262 4.560 1.00 0.00 C ATOM 678 C GLY A 44 -11.604 2.209 3.899 1.00 0.00 C ATOM 679 O GLY A 44 -11.439 1.007 4.119 1.00 0.00 O ATOM 0 H GLY A 44 -8.734 2.677 4.855 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -11.316 3.889 5.218 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.292 3.915 3.797 1.00 0.00 H new ATOM 683 N THR A 45 -12.536 2.664 3.066 1.00 0.00 N ATOM 684 CA THR A 45 -13.499 1.843 2.347 1.00 0.00 C ATOM 685 C THR A 45 -13.045 1.572 0.910 1.00 0.00 C ATOM 686 O THR A 45 -13.831 1.056 0.116 1.00 0.00 O ATOM 687 CB THR A 45 -14.877 2.535 2.403 1.00 0.00 C ATOM 688 OG1 THR A 45 -14.870 3.747 1.671 1.00 0.00 O ATOM 689 CG2 THR A 45 -15.310 2.874 3.832 1.00 0.00 C ATOM 0 H THR A 45 -12.643 3.659 2.867 1.00 0.00 H new ATOM 0 HA THR A 45 -13.575 0.866 2.824 1.00 0.00 H new ATOM 0 HB THR A 45 -15.577 1.820 1.971 1.00 0.00 H new ATOM 0 HG1 THR A 45 -13.947 4.059 1.563 1.00 0.00 H new ATOM 0 HG21 THR A 45 -16.286 3.359 3.811 1.00 0.00 H new ATOM 0 HG22 THR A 45 -15.372 1.958 4.420 1.00 0.00 H new ATOM 0 HG23 THR A 45 -14.580 3.546 4.283 1.00 0.00 H new ATOM 697 N ALA A 46 -11.810 1.952 0.561 1.00 0.00 N ATOM 698 CA ALA A 46 -11.237 1.757 -0.758 1.00 0.00 C ATOM 699 C ALA A 46 -11.366 0.299 -1.220 1.00 0.00 C ATOM 700 O ALA A 46 -11.249 -0.615 -0.399 1.00 0.00 O ATOM 701 CB ALA A 46 -9.763 2.141 -0.687 1.00 0.00 C ATOM 0 H ALA A 46 -11.173 2.414 1.210 1.00 0.00 H new ATOM 0 HA ALA A 46 -11.773 2.376 -1.477 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -9.304 2.005 -1.666 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -9.673 3.185 -0.386 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -9.257 1.508 0.042 1.00 0.00 H new ATOM 707 N ASP A 47 -11.597 0.082 -2.518 1.00 0.00 N ATOM 708 CA ASP A 47 -11.733 -1.261 -3.078 1.00 0.00 C ATOM 709 C ASP A 47 -10.362 -1.931 -3.056 1.00 0.00 C ATOM 710 O ASP A 47 -9.340 -1.260 -3.252 1.00 0.00 O ATOM 711 CB ASP A 47 -12.293 -1.250 -4.512 1.00 0.00 C ATOM 712 CG ASP A 47 -13.703 -1.845 -4.602 1.00 0.00 C ATOM 713 OD1 ASP A 47 -14.541 -1.530 -3.727 1.00 0.00 O ATOM 714 OD2 ASP A 47 -13.955 -2.632 -5.544 1.00 0.00 O ATOM 0 H ASP A 47 -11.694 0.830 -3.205 1.00 0.00 H new ATOM 0 HA ASP A 47 -12.448 -1.816 -2.470 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -12.311 -0.225 -4.882 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -11.624 -1.812 -5.163 1.00 0.00 H new ATOM 719 N PRO A 48 -10.305 -3.261 -2.914 1.00 0.00 N ATOM 720 CA PRO A 48 -9.041 -3.971 -2.860 1.00 0.00 C ATOM 721 C PRO A 48 -8.222 -3.806 -4.134 1.00 0.00 C ATOM 722 O PRO A 48 -7.053 -3.423 -4.096 1.00 0.00 O ATOM 723 CB PRO A 48 -9.414 -5.434 -2.602 1.00 0.00 C ATOM 724 CG PRO A 48 -10.879 -5.553 -3.001 1.00 0.00 C ATOM 725 CD PRO A 48 -11.423 -4.166 -2.696 1.00 0.00 C ATOM 0 HA PRO A 48 -8.398 -3.573 -2.075 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -8.791 -6.108 -3.189 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -9.269 -5.698 -1.554 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -10.992 -5.810 -4.054 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -11.393 -6.325 -2.428 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -12.262 -3.920 -3.347 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -11.787 -4.102 -1.670 1.00 0.00 H new ATOM 733 N LYS A 49 -8.860 -4.074 -5.272 1.00 0.00 N ATOM 734 CA LYS A 49 -8.259 -3.991 -6.599 1.00 0.00 C ATOM 735 C LYS A 49 -7.619 -2.634 -6.874 1.00 0.00 C ATOM 736 O LYS A 49 -6.594 -2.574 -7.548 1.00 0.00 O ATOM 737 CB LYS A 49 -9.321 -4.345 -7.650 1.00 0.00 C ATOM 738 CG LYS A 49 -10.504 -3.360 -7.710 1.00 0.00 C ATOM 739 CD LYS A 49 -11.870 -4.019 -7.924 1.00 0.00 C ATOM 740 CE LYS A 49 -12.310 -4.855 -6.718 1.00 0.00 C ATOM 741 NZ LYS A 49 -13.740 -5.183 -6.807 1.00 0.00 N ATOM 0 H LYS A 49 -9.838 -4.363 -5.295 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.442 -4.710 -6.652 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -8.846 -4.385 -8.630 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -9.705 -5.344 -7.440 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -10.532 -2.789 -6.782 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -10.328 -2.649 -8.517 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -12.616 -3.248 -8.120 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -11.829 -4.655 -8.808 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -11.724 -5.773 -6.672 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -12.115 -4.305 -5.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -13.928 -6.060 -6.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -14.300 -4.407 -6.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -14.005 -5.314 -7.804 1.00 0.00 H new ATOM 755 N ALA A 50 -8.211 -1.559 -6.353 1.00 0.00 N ATOM 756 CA ALA A 50 -7.730 -0.207 -6.537 1.00 0.00 C ATOM 757 C ALA A 50 -6.495 0.102 -5.693 1.00 0.00 C ATOM 758 O ALA A 50 -5.669 0.918 -6.097 1.00 0.00 O ATOM 759 CB ALA A 50 -8.860 0.744 -6.156 1.00 0.00 C ATOM 0 H ALA A 50 -9.054 -1.614 -5.782 1.00 0.00 H new ATOM 0 HA ALA A 50 -7.433 -0.085 -7.579 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -8.527 1.774 -6.284 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -9.723 0.559 -6.796 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -9.138 0.580 -5.115 1.00 0.00 H new ATOM 765 N LEU A 51 -6.374 -0.514 -4.518 1.00 0.00 N ATOM 766 CA LEU A 51 -5.244 -0.288 -3.625 1.00 0.00 C ATOM 767 C LEU A 51 -3.986 -0.873 -4.247 1.00 0.00 C ATOM 768 O LEU A 51 -2.974 -0.177 -4.320 1.00 0.00 O ATOM 769 CB LEU A 51 -5.533 -0.875 -2.246 1.00 0.00 C ATOM 770 CG LEU A 51 -6.643 -0.116 -1.496 1.00 0.00 C ATOM 771 CD1 LEU A 51 -7.180 -1.042 -0.406 1.00 0.00 C ATOM 772 CD2 LEU A 51 -6.161 1.222 -0.914 1.00 0.00 C ATOM 0 H LEU A 51 -7.057 -1.182 -4.161 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.085 0.782 -3.488 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.823 -1.920 -2.354 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.621 -0.858 -1.650 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.434 0.149 -2.197 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.970 -0.534 0.146 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -7.580 -1.947 -0.862 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.373 -1.307 0.277 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -6.986 1.712 -0.397 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.348 1.041 -0.211 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.807 1.863 -1.721 1.00 0.00 H new ATOM 784 N VAL A 52 -4.032 -2.135 -4.692 1.00 0.00 N ATOM 785 CA VAL A 52 -2.863 -2.736 -5.330 1.00 0.00 C ATOM 786 C VAL A 52 -2.549 -1.917 -6.582 1.00 0.00 C ATOM 787 O VAL A 52 -1.398 -1.535 -6.771 1.00 0.00 O ATOM 788 CB VAL A 52 -3.054 -4.241 -5.639 1.00 0.00 C ATOM 789 CG1 VAL A 52 -4.425 -4.603 -6.220 1.00 0.00 C ATOM 790 CG2 VAL A 52 -2.007 -4.804 -6.607 1.00 0.00 C ATOM 0 H VAL A 52 -4.847 -2.744 -4.623 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.016 -2.707 -4.644 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.946 -4.690 -4.652 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -4.470 -5.676 -6.405 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -5.205 -4.324 -5.512 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -4.576 -4.066 -7.157 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.202 -5.863 -6.778 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.061 -4.267 -7.554 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -1.012 -4.683 -6.178 1.00 0.00 H new ATOM 800 N GLN A 53 -3.575 -1.570 -7.373 1.00 0.00 N ATOM 801 CA GLN A 53 -3.428 -0.806 -8.598 1.00 0.00 C ATOM 802 C GLN A 53 -2.569 0.437 -8.383 1.00 0.00 C ATOM 803 O GLN A 53 -1.631 0.658 -9.149 1.00 0.00 O ATOM 804 CB GLN A 53 -4.810 -0.421 -9.163 1.00 0.00 C ATOM 805 CG GLN A 53 -4.763 0.318 -10.504 1.00 0.00 C ATOM 806 CD GLN A 53 -4.233 -0.562 -11.622 1.00 0.00 C ATOM 807 OE1 GLN A 53 -2.932 -0.768 -11.673 1.00 0.00 O flip ATOM 808 NE2 GLN A 53 -4.998 -1.080 -12.438 1.00 0.00 N flip ATOM 0 H GLN A 53 -4.542 -1.822 -7.167 1.00 0.00 H new ATOM 0 HA GLN A 53 -2.917 -1.438 -9.325 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.405 -1.326 -9.282 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -5.325 0.206 -8.435 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -5.763 0.667 -10.761 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -4.132 1.202 -10.409 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -6.001 -0.906 -12.378 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -4.628 -1.683 -13.173 1.00 0.00 H new ATOM 817 N ALA A 54 -2.884 1.219 -7.350 1.00 0.00 N ATOM 818 CA ALA A 54 -2.174 2.438 -7.025 1.00 0.00 C ATOM 819 C ALA A 54 -0.704 2.214 -6.664 1.00 0.00 C ATOM 820 O ALA A 54 0.086 3.132 -6.865 1.00 0.00 O ATOM 821 CB ALA A 54 -2.900 3.148 -5.880 1.00 0.00 C ATOM 0 H ALA A 54 -3.652 1.013 -6.711 1.00 0.00 H new ATOM 0 HA ALA A 54 -2.169 3.057 -7.922 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -2.371 4.068 -5.629 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -3.918 3.387 -6.187 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -2.928 2.496 -5.007 1.00 0.00 H new ATOM 827 N VAL A 55 -0.316 1.055 -6.130 1.00 0.00 N ATOM 828 CA VAL A 55 1.071 0.777 -5.754 1.00 0.00 C ATOM 829 C VAL A 55 1.841 0.186 -6.931 1.00 0.00 C ATOM 830 O VAL A 55 3.034 0.459 -7.070 1.00 0.00 O ATOM 831 CB VAL A 55 1.098 -0.090 -4.490 1.00 0.00 C ATOM 832 CG1 VAL A 55 2.522 -0.526 -4.115 1.00 0.00 C ATOM 833 CG2 VAL A 55 0.493 0.732 -3.343 1.00 0.00 C ATOM 0 H VAL A 55 -0.955 0.282 -5.946 1.00 0.00 H new ATOM 0 HA VAL A 55 1.588 1.704 -5.506 1.00 0.00 H new ATOM 0 HB VAL A 55 0.525 -0.998 -4.675 1.00 0.00 H new ATOM 0 HG11 VAL A 55 2.490 -1.138 -3.213 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.952 -1.106 -4.932 1.00 0.00 H new ATOM 0 HG13 VAL A 55 3.136 0.356 -3.933 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.499 0.139 -2.428 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.083 1.637 -3.193 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -0.533 1.004 -3.592 1.00 0.00 H new ATOM 843 N GLU A 56 1.175 -0.567 -7.807 1.00 0.00 N ATOM 844 CA GLU A 56 1.826 -1.136 -8.986 1.00 0.00 C ATOM 845 C GLU A 56 2.327 0.053 -9.833 1.00 0.00 C ATOM 846 O GLU A 56 3.373 0.002 -10.477 1.00 0.00 O ATOM 847 CB GLU A 56 0.822 -2.010 -9.757 1.00 0.00 C ATOM 848 CG GLU A 56 0.294 -3.220 -8.962 1.00 0.00 C ATOM 849 CD GLU A 56 1.137 -4.477 -9.120 1.00 0.00 C ATOM 850 OE1 GLU A 56 2.244 -4.545 -8.546 1.00 0.00 O ATOM 851 OE2 GLU A 56 0.706 -5.415 -9.826 1.00 0.00 O ATOM 0 H GLU A 56 0.185 -0.797 -7.722 1.00 0.00 H new ATOM 0 HA GLU A 56 2.666 -1.778 -8.721 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -0.023 -1.392 -10.059 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.297 -2.369 -10.670 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.248 -2.956 -7.905 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.726 -3.436 -9.282 1.00 0.00 H new ATOM 858 N GLU A 57 1.575 1.160 -9.787 1.00 0.00 N ATOM 859 CA GLU A 57 1.813 2.427 -10.462 1.00 0.00 C ATOM 860 C GLU A 57 2.916 3.267 -9.792 1.00 0.00 C ATOM 861 O GLU A 57 3.180 4.377 -10.259 1.00 0.00 O ATOM 862 CB GLU A 57 0.490 3.201 -10.496 1.00 0.00 C ATOM 863 CG GLU A 57 -0.572 2.545 -11.380 1.00 0.00 C ATOM 864 CD GLU A 57 -0.496 3.004 -12.835 1.00 0.00 C ATOM 865 OE1 GLU A 57 0.447 2.635 -13.569 1.00 0.00 O ATOM 866 OE2 GLU A 57 -1.419 3.753 -13.228 1.00 0.00 O ATOM 0 H GLU A 57 0.720 1.187 -9.232 1.00 0.00 H new ATOM 0 HA GLU A 57 2.170 2.220 -11.471 1.00 0.00 H new ATOM 0 HB2 GLU A 57 0.103 3.290 -9.481 1.00 0.00 H new ATOM 0 HB3 GLU A 57 0.678 4.213 -10.856 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.454 1.462 -11.339 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.561 2.774 -10.983 1.00 0.00 H new ATOM 873 N GLU A 58 3.523 2.810 -8.695 1.00 0.00 N ATOM 874 CA GLU A 58 4.606 3.508 -7.998 1.00 0.00 C ATOM 875 C GLU A 58 5.953 2.847 -8.299 1.00 0.00 C ATOM 876 O GLU A 58 6.994 3.418 -7.960 1.00 0.00 O ATOM 877 CB GLU A 58 4.401 3.483 -6.477 1.00 0.00 C ATOM 878 CG GLU A 58 3.306 4.410 -5.965 1.00 0.00 C ATOM 879 CD GLU A 58 3.482 5.872 -6.381 1.00 0.00 C ATOM 880 OE1 GLU A 58 4.494 6.508 -6.026 1.00 0.00 O ATOM 881 OE2 GLU A 58 2.572 6.426 -7.039 1.00 0.00 O ATOM 0 H GLU A 58 3.270 1.925 -8.256 1.00 0.00 H new ATOM 0 HA GLU A 58 4.598 4.539 -8.353 1.00 0.00 H new ATOM 0 HB2 GLU A 58 4.166 2.463 -6.173 1.00 0.00 H new ATOM 0 HB3 GLU A 58 5.340 3.751 -5.993 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.343 4.053 -6.329 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.276 4.354 -4.877 1.00 0.00 H new ATOM 888 N GLY A 59 5.940 1.669 -8.929 1.00 0.00 N ATOM 889 CA GLY A 59 7.142 0.928 -9.262 1.00 0.00 C ATOM 890 C GLY A 59 7.450 -0.156 -8.233 1.00 0.00 C ATOM 891 O GLY A 59 8.622 -0.502 -8.059 1.00 0.00 O ATOM 0 H GLY A 59 5.080 1.205 -9.222 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.026 0.472 -10.245 1.00 0.00 H new ATOM 0 HA3 GLY A 59 7.985 1.616 -9.327 1.00 0.00 H new ATOM 895 N TYR A 60 6.442 -0.648 -7.507 1.00 0.00 N ATOM 896 CA TYR A 60 6.571 -1.706 -6.505 1.00 0.00 C ATOM 897 C TYR A 60 5.571 -2.808 -6.850 1.00 0.00 C ATOM 898 O TYR A 60 4.630 -2.566 -7.606 1.00 0.00 O ATOM 899 CB TYR A 60 6.359 -1.141 -5.096 1.00 0.00 C ATOM 900 CG TYR A 60 7.329 -0.027 -4.762 1.00 0.00 C ATOM 901 CD1 TYR A 60 8.662 -0.327 -4.434 1.00 0.00 C ATOM 902 CD2 TYR A 60 6.926 1.310 -4.908 1.00 0.00 C ATOM 903 CE1 TYR A 60 9.599 0.710 -4.277 1.00 0.00 C ATOM 904 CE2 TYR A 60 7.851 2.354 -4.765 1.00 0.00 C ATOM 905 CZ TYR A 60 9.197 2.056 -4.458 1.00 0.00 C ATOM 906 OH TYR A 60 10.113 3.059 -4.343 1.00 0.00 O ATOM 0 H TYR A 60 5.485 -0.309 -7.605 1.00 0.00 H new ATOM 0 HA TYR A 60 7.576 -2.128 -6.515 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.339 -0.768 -5.008 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.468 -1.944 -4.367 1.00 0.00 H new ATOM 0 HD1 TYR A 60 8.967 -1.355 -4.302 1.00 0.00 H new ATOM 0 HD2 TYR A 60 5.894 1.536 -5.132 1.00 0.00 H new ATOM 0 HE1 TYR A 60 10.622 0.481 -4.019 1.00 0.00 H new ATOM 0 HE2 TYR A 60 7.536 3.380 -4.889 1.00 0.00 H new ATOM 0 HH TYR A 60 10.669 2.905 -3.551 1.00 0.00 H new ATOM 916 N LYS A 61 5.766 -4.015 -6.315 1.00 0.00 N ATOM 917 CA LYS A 61 4.885 -5.151 -6.572 1.00 0.00 C ATOM 918 C LYS A 61 3.929 -5.274 -5.409 1.00 0.00 C ATOM 919 O LYS A 61 4.365 -5.662 -4.328 1.00 0.00 O ATOM 920 CB LYS A 61 5.699 -6.438 -6.795 1.00 0.00 C ATOM 921 CG LYS A 61 4.851 -7.730 -6.857 1.00 0.00 C ATOM 922 CD LYS A 61 3.642 -7.693 -7.809 1.00 0.00 C ATOM 923 CE LYS A 61 4.093 -7.308 -9.216 1.00 0.00 C ATOM 924 NZ LYS A 61 2.988 -6.897 -10.096 1.00 0.00 N ATOM 0 H LYS A 61 6.542 -4.230 -5.690 1.00 0.00 H new ATOM 0 HA LYS A 61 4.315 -4.991 -7.487 1.00 0.00 H new ATOM 0 HB2 LYS A 61 6.260 -6.342 -7.725 1.00 0.00 H new ATOM 0 HB3 LYS A 61 6.429 -6.535 -5.991 1.00 0.00 H new ATOM 0 HG2 LYS A 61 5.499 -8.554 -7.156 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.492 -7.955 -5.853 1.00 0.00 H new ATOM 0 HD2 LYS A 61 3.155 -8.668 -7.829 1.00 0.00 H new ATOM 0 HD3 LYS A 61 2.905 -6.976 -7.446 1.00 0.00 H new ATOM 0 HE2 LYS A 61 4.814 -6.494 -9.147 1.00 0.00 H new ATOM 0 HE3 LYS A 61 4.610 -8.155 -9.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 3.245 -6.018 -10.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 2.804 -7.645 -10.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 2.132 -6.737 -9.527 1.00 0.00 H new ATOM 938 N ALA A 62 2.665 -4.907 -5.590 1.00 0.00 N ATOM 939 CA ALA A 62 1.674 -5.011 -4.529 1.00 0.00 C ATOM 940 C ALA A 62 0.756 -6.203 -4.785 1.00 0.00 C ATOM 941 O ALA A 62 0.542 -6.603 -5.930 1.00 0.00 O ATOM 942 CB ALA A 62 0.907 -3.701 -4.384 1.00 0.00 C ATOM 0 H ALA A 62 2.303 -4.533 -6.467 1.00 0.00 H new ATOM 0 HA ALA A 62 2.177 -5.188 -3.578 1.00 0.00 H new ATOM 0 HB1 ALA A 62 0.170 -3.797 -3.586 1.00 0.00 H new ATOM 0 HB2 ALA A 62 1.602 -2.897 -4.141 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.399 -3.471 -5.321 1.00 0.00 H new ATOM 948 N GLU A 63 0.157 -6.731 -3.718 1.00 0.00 N ATOM 949 CA GLU A 63 -0.747 -7.870 -3.740 1.00 0.00 C ATOM 950 C GLU A 63 -1.688 -7.780 -2.540 1.00 0.00 C ATOM 951 O GLU A 63 -1.232 -7.484 -1.438 1.00 0.00 O ATOM 952 CB GLU A 63 0.109 -9.135 -3.677 1.00 0.00 C ATOM 953 CG GLU A 63 -0.742 -10.401 -3.615 1.00 0.00 C ATOM 954 CD GLU A 63 0.110 -11.597 -4.020 1.00 0.00 C ATOM 955 OE1 GLU A 63 1.012 -11.956 -3.231 1.00 0.00 O ATOM 956 OE2 GLU A 63 -0.074 -12.116 -5.149 1.00 0.00 O ATOM 0 H GLU A 63 0.297 -6.358 -2.779 1.00 0.00 H new ATOM 0 HA GLU A 63 -1.355 -7.886 -4.645 1.00 0.00 H new ATOM 0 HB2 GLU A 63 0.758 -9.177 -4.552 1.00 0.00 H new ATOM 0 HB3 GLU A 63 0.757 -9.091 -2.802 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.133 -10.542 -2.607 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -1.601 -10.309 -4.280 1.00 0.00 H new ATOM 963 N VAL A 64 -2.993 -7.976 -2.740 1.00 0.00 N ATOM 964 CA VAL A 64 -3.994 -7.921 -1.676 1.00 0.00 C ATOM 965 C VAL A 64 -4.139 -9.321 -1.075 1.00 0.00 C ATOM 966 O VAL A 64 -4.357 -10.286 -1.808 1.00 0.00 O ATOM 967 CB VAL A 64 -5.334 -7.409 -2.243 1.00 0.00 C ATOM 968 CG1 VAL A 64 -6.442 -7.410 -1.184 1.00 0.00 C ATOM 969 CG2 VAL A 64 -5.231 -5.989 -2.810 1.00 0.00 C ATOM 0 H VAL A 64 -3.388 -8.180 -3.658 1.00 0.00 H new ATOM 0 HA VAL A 64 -3.683 -7.229 -0.893 1.00 0.00 H new ATOM 0 HB VAL A 64 -5.583 -8.102 -3.047 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -7.368 -7.042 -1.626 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -6.593 -8.425 -0.817 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -6.154 -6.763 -0.355 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -6.203 -5.680 -3.195 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -4.918 -5.304 -2.022 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -4.499 -5.972 -3.617 1.00 0.00 H new ATOM 979 N LEU A 65 -4.070 -9.425 0.254 1.00 0.00 N ATOM 980 CA LEU A 65 -4.186 -10.682 1.002 1.00 0.00 C ATOM 981 C LEU A 65 -5.508 -10.736 1.784 1.00 0.00 C ATOM 982 O LEU A 65 -5.560 -11.249 2.905 1.00 0.00 O ATOM 983 CB LEU A 65 -2.960 -10.874 1.916 1.00 0.00 C ATOM 984 CG LEU A 65 -1.590 -10.907 1.208 1.00 0.00 C ATOM 985 CD1 LEU A 65 -0.512 -11.154 2.267 1.00 0.00 C ATOM 986 CD2 LEU A 65 -1.483 -11.991 0.131 1.00 0.00 C ATOM 0 H LEU A 65 -3.928 -8.615 0.858 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.203 -11.513 0.296 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -2.949 -10.068 2.650 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -3.085 -11.806 2.468 1.00 0.00 H new ATOM 0 HG LEU A 65 -1.461 -9.950 0.703 1.00 0.00 H new ATOM 0 HD11 LEU A 65 0.467 -11.182 1.790 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.534 -10.351 3.003 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.701 -12.106 2.763 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -0.493 -11.955 -0.324 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.639 -12.970 0.584 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -2.240 -11.820 -0.634 1.00 0.00 H new ATOM 998 N ALA A 66 -6.564 -10.118 1.248 1.00 0.00 N ATOM 999 CA ALA A 66 -7.893 -10.071 1.837 1.00 0.00 C ATOM 1000 C ALA A 66 -8.744 -11.102 1.118 1.00 0.00 C ATOM 1001 O ALA A 66 -8.795 -12.256 1.582 1.00 0.00 O ATOM 1002 CB ALA A 66 -8.466 -8.652 1.749 1.00 0.00 C ATOM 0 H ALA A 66 -6.508 -9.620 0.359 1.00 0.00 H new ATOM 0 HA ALA A 66 -7.870 -10.314 2.899 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -9.461 -8.633 2.194 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -7.815 -7.963 2.287 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -8.530 -8.350 0.704 1.00 0.00 H new