USER MOD reduce.3.24.130724 H: found=0, std=0, add=550, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 546 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 25 ASN :FLIP amide:sc= 0 F(o=-1.5,f=-0.16) USER MOD Set 1.2: A 38 CYS SG : rot 49:sc= -0.163 USER MOD Set 2.1: A 15 GLN : amide:sc= 0 X(o=-4.7,f=-4.8) USER MOD Set 2.2: A 16 HIS : no HE2:sc= -4.75! C(o=-4.7!,f=-6.2!) USER MOD Set 3.1: A 5 TYR OH : rot 180:sc= -0.031 USER MOD Set 3.2: A 61 HIS : no HE2:sc= -5.63! C(o=-5.7!,f=-16!) USER MOD Set 4.1: A 1 MET N :NH3+ -172:sc= -2.64! (180deg=-2.9!) USER MOD Set 4.2: A 55 THR OG1 : rot -120:sc= -0.175 USER MOD Set 4.3: A 58 SER OG : rot 129:sc= 0.53! USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -1.18 K(o=-1.2,f=-2.2!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.237 K(o=-0.24,f=-1.1) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0252 K(o=-0.025,f=-0.89) USER MOD Single : A 23 TYR OH : rot 130:sc= -0.915 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.078) USER MOD Single : A 39 ASN :FLIP amide:sc= -0.347 F(o=-4.7!,f=-0.35) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.415 USER MOD Single : A 43 CYS SG : rot 75:sc= 1.05 USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 46 THR OG1 : rot 53:sc= 1.01 USER MOD Single : A 48 GLN : amide:sc=-0.00924 K(o=-0.0092,f=-1.7!) USER MOD Single : A 49 SER OG : rot 180:sc= 0.0464 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 159:sc= -0.0851 (180deg=-0.689) USER MOD Single : A 70 SER OG : rot 159:sc= 1.26 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.985 3.847 -3.575 1.00 0.00 N ATOM 2 CA MET A 1 11.619 3.963 -4.158 1.00 0.00 C ATOM 3 C MET A 1 10.610 3.328 -3.203 1.00 0.00 C ATOM 4 O MET A 1 10.982 2.760 -2.179 1.00 0.00 O ATOM 5 CB MET A 1 11.585 3.245 -5.515 1.00 0.00 C ATOM 6 CG MET A 1 12.468 1.997 -5.454 1.00 0.00 C ATOM 7 SD MET A 1 12.192 0.993 -6.935 1.00 0.00 S ATOM 8 CE MET A 1 13.273 -0.387 -6.479 1.00 0.00 C ATOM 0 H1 MET A 1 13.656 4.394 -4.151 1.00 0.00 H new ATOM 0 H2 MET A 1 12.980 4.218 -2.603 1.00 0.00 H new ATOM 0 H3 MET A 1 13.273 2.848 -3.563 1.00 0.00 H new ATOM 0 HA MET A 1 11.363 5.013 -4.303 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.561 2.967 -5.766 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.936 3.914 -6.301 1.00 0.00 H new ATOM 0 HG2 MET A 1 13.517 2.283 -5.386 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.237 1.418 -4.560 1.00 0.00 H new ATOM 0 HE1 MET A 1 13.255 -1.139 -7.267 1.00 0.00 H new ATOM 0 HE2 MET A 1 14.292 -0.023 -6.348 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.924 -0.830 -5.546 1.00 0.00 H new ATOM 20 N ASP A 2 9.332 3.429 -3.553 1.00 0.00 N ATOM 21 CA ASP A 2 8.278 2.859 -2.725 1.00 0.00 C ATOM 22 C ASP A 2 8.410 1.342 -2.664 1.00 0.00 C ATOM 23 O ASP A 2 8.804 0.702 -3.641 1.00 0.00 O ATOM 24 CB ASP A 2 6.906 3.231 -3.294 1.00 0.00 C ATOM 25 CG ASP A 2 6.799 2.774 -4.745 1.00 0.00 C ATOM 26 OD1 ASP A 2 7.684 2.067 -5.191 1.00 0.00 O ATOM 27 OD2 ASP A 2 5.827 3.138 -5.388 1.00 0.00 O1- ATOM 0 H ASP A 2 9.004 3.897 -4.398 1.00 0.00 H new ATOM 0 HA ASP A 2 8.374 3.263 -1.717 1.00 0.00 H new ATOM 0 HB2 ASP A 2 6.119 2.767 -2.699 1.00 0.00 H new ATOM 0 HB3 ASP A 2 6.758 4.309 -3.232 1.00 0.00 H new ATOM 32 N HIS A 3 8.080 0.768 -1.512 1.00 0.00 N ATOM 33 CA HIS A 3 8.162 -0.681 -1.327 1.00 0.00 C ATOM 34 C HIS A 3 6.955 -1.183 -0.540 1.00 0.00 C ATOM 35 O HIS A 3 5.896 -1.437 -1.113 1.00 0.00 O ATOM 36 CB HIS A 3 9.458 -1.045 -0.600 1.00 0.00 C ATOM 37 CG HIS A 3 9.594 -2.541 -0.529 1.00 0.00 C ATOM 38 ND1 HIS A 3 10.114 -3.182 0.586 1.00 0.00 N ATOM 39 CD2 HIS A 3 9.280 -3.538 -1.419 1.00 0.00 C ATOM 40 CE1 HIS A 3 10.098 -4.504 0.338 1.00 0.00 C ATOM 41 NE2 HIS A 3 9.599 -4.776 -0.869 1.00 0.00 N ATOM 0 H HIS A 3 7.754 1.280 -0.693 1.00 0.00 H new ATOM 0 HA HIS A 3 8.162 -1.160 -2.306 1.00 0.00 H new ATOM 0 HB2 HIS A 3 10.313 -0.617 -1.123 1.00 0.00 H new ATOM 0 HB3 HIS A 3 9.454 -0.622 0.405 1.00 0.00 H new ATOM 0 HD2 HIS A 3 8.850 -3.385 -2.398 1.00 0.00 H new ATOM 0 HE1 HIS A 3 10.447 -5.254 1.032 1.00 0.00 H new ATOM 0 HE2 HIS A 3 9.477 -5.694 -1.297 1.00 0.00 H new ATOM 49 N VAL A 4 7.118 -1.330 0.776 1.00 0.00 N ATOM 50 CA VAL A 4 6.042 -1.799 1.633 1.00 0.00 C ATOM 51 C VAL A 4 5.585 -0.700 2.581 1.00 0.00 C ATOM 52 O VAL A 4 4.466 -0.742 3.093 1.00 0.00 O ATOM 53 CB VAL A 4 6.533 -2.991 2.443 1.00 0.00 C ATOM 54 CG1 VAL A 4 6.676 -4.207 1.526 1.00 0.00 C ATOM 55 CG2 VAL A 4 7.890 -2.662 3.076 1.00 0.00 C ATOM 0 H VAL A 4 7.989 -1.129 1.267 1.00 0.00 H new ATOM 0 HA VAL A 4 5.198 -2.089 1.007 1.00 0.00 H new ATOM 0 HB VAL A 4 5.813 -3.213 3.231 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.028 -5.061 2.106 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.709 -4.443 1.082 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.393 -3.985 0.736 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.238 -3.517 3.655 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.612 -2.436 2.291 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.785 -1.798 3.732 1.00 0.00 H new ATOM 65 N TYR A 5 6.447 0.286 2.824 1.00 0.00 N ATOM 66 CA TYR A 5 6.107 1.377 3.729 1.00 0.00 C ATOM 67 C TYR A 5 4.682 1.866 3.494 1.00 0.00 C ATOM 68 O TYR A 5 3.823 1.744 4.362 1.00 0.00 O ATOM 69 CB TYR A 5 7.078 2.540 3.517 1.00 0.00 C ATOM 70 CG TYR A 5 8.491 2.016 3.431 1.00 0.00 C ATOM 71 CD1 TYR A 5 9.226 1.812 4.599 1.00 0.00 C ATOM 72 CD2 TYR A 5 9.064 1.737 2.185 1.00 0.00 C ATOM 73 CE1 TYR A 5 10.535 1.326 4.528 1.00 0.00 C ATOM 74 CE2 TYR A 5 10.374 1.248 2.112 1.00 0.00 C ATOM 75 CZ TYR A 5 11.110 1.041 3.283 1.00 0.00 C ATOM 76 OH TYR A 5 12.401 0.557 3.212 1.00 0.00 O ATOM 0 H TYR A 5 7.377 0.350 2.410 1.00 0.00 H new ATOM 0 HA TYR A 5 6.181 1.005 4.751 1.00 0.00 H new ATOM 0 HB2 TYR A 5 6.823 3.077 2.603 1.00 0.00 H new ATOM 0 HB3 TYR A 5 6.993 3.251 4.339 1.00 0.00 H new ATOM 0 HD1 TYR A 5 8.783 2.030 5.560 1.00 0.00 H new ATOM 0 HD2 TYR A 5 8.496 1.899 1.281 1.00 0.00 H new ATOM 0 HE1 TYR A 5 11.103 1.170 5.433 1.00 0.00 H new ATOM 0 HE2 TYR A 5 10.816 1.031 1.151 1.00 0.00 H new ATOM 0 HH TYR A 5 12.645 0.412 2.274 1.00 0.00 H new ATOM 86 N LYS A 6 4.440 2.422 2.314 1.00 0.00 N ATOM 87 CA LYS A 6 3.116 2.930 1.986 1.00 0.00 C ATOM 88 C LYS A 6 2.051 1.874 2.269 1.00 0.00 C ATOM 89 O LYS A 6 0.945 2.193 2.705 1.00 0.00 O ATOM 90 CB LYS A 6 3.066 3.331 0.509 1.00 0.00 C ATOM 91 CG LYS A 6 3.325 2.100 -0.369 1.00 0.00 C ATOM 92 CD LYS A 6 3.377 2.513 -1.844 1.00 0.00 C ATOM 93 CE LYS A 6 1.965 2.838 -2.353 1.00 0.00 C ATOM 94 NZ LYS A 6 1.972 2.864 -3.841 1.00 0.00 N1+ ATOM 0 H LYS A 6 5.135 2.532 1.576 1.00 0.00 H new ATOM 0 HA LYS A 6 2.915 3.803 2.607 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.093 3.761 0.272 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.812 4.099 0.305 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.265 1.628 -0.081 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.538 1.362 -0.217 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.024 3.382 -1.963 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.810 1.709 -2.439 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.256 2.092 -1.994 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.638 3.802 -1.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.017 3.084 -4.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.637 3.592 -4.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.267 1.935 -4.203 1.00 0.00 H new ATOM 108 N GLY A 7 2.392 0.615 2.012 1.00 0.00 N ATOM 109 CA GLY A 7 1.462 -0.479 2.242 1.00 0.00 C ATOM 110 C GLY A 7 1.177 -0.647 3.729 1.00 0.00 C ATOM 111 O GLY A 7 0.055 -0.964 4.123 1.00 0.00 O ATOM 0 H GLY A 7 3.301 0.331 1.646 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.531 -0.288 1.709 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.876 -1.404 1.840 1.00 0.00 H new ATOM 115 N GLN A 8 2.199 -0.436 4.553 1.00 0.00 N ATOM 116 CA GLN A 8 2.042 -0.567 5.998 1.00 0.00 C ATOM 117 C GLN A 8 1.350 0.654 6.591 1.00 0.00 C ATOM 118 O GLN A 8 0.399 0.531 7.363 1.00 0.00 O ATOM 119 CB GLN A 8 3.416 -0.751 6.654 1.00 0.00 C ATOM 120 CG GLN A 8 3.244 -1.083 8.140 1.00 0.00 C ATOM 121 CD GLN A 8 2.595 -2.454 8.294 1.00 0.00 C ATOM 122 OE1 GLN A 8 2.892 -3.371 7.528 1.00 0.00 O ATOM 123 NE2 GLN A 8 1.723 -2.651 9.244 1.00 0.00 N ATOM 0 H GLN A 8 3.137 -0.176 4.249 1.00 0.00 H new ATOM 0 HA GLN A 8 1.420 -1.440 6.194 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.963 -1.551 6.155 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.007 0.158 6.541 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.213 -1.072 8.639 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.629 -0.324 8.622 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.478 -1.890 9.878 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.286 -3.566 9.353 1.00 0.00 H new ATOM 132 N LEU A 9 1.841 1.829 6.230 1.00 0.00 N ATOM 133 CA LEU A 9 1.279 3.072 6.741 1.00 0.00 C ATOM 134 C LEU A 9 -0.174 3.184 6.354 1.00 0.00 C ATOM 135 O LEU A 9 -1.009 3.601 7.157 1.00 0.00 O ATOM 136 CB LEU A 9 2.064 4.272 6.192 1.00 0.00 C ATOM 137 CG LEU A 9 1.570 5.574 6.846 1.00 0.00 C ATOM 138 CD1 LEU A 9 1.897 5.579 8.353 1.00 0.00 C ATOM 139 CD2 LEU A 9 2.245 6.771 6.163 1.00 0.00 C ATOM 0 H LEU A 9 2.624 1.950 5.588 1.00 0.00 H new ATOM 0 HA LEU A 9 1.354 3.069 7.828 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.128 4.140 6.387 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.943 4.331 5.110 1.00 0.00 H new ATOM 0 HG LEU A 9 0.489 5.644 6.727 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.541 6.507 8.800 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.407 4.733 8.835 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.975 5.500 8.492 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.898 7.696 6.623 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.326 6.693 6.277 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.991 6.776 5.103 1.00 0.00 H new ATOM 151 N GLN A 10 -0.478 2.821 5.128 1.00 0.00 N ATOM 152 CA GLN A 10 -1.842 2.904 4.662 1.00 0.00 C ATOM 153 C GLN A 10 -2.746 1.963 5.453 1.00 0.00 C ATOM 154 O GLN A 10 -3.866 2.321 5.820 1.00 0.00 O ATOM 155 CB GLN A 10 -1.906 2.555 3.172 1.00 0.00 C ATOM 156 CG GLN A 10 -3.343 2.684 2.659 1.00 0.00 C ATOM 157 CD GLN A 10 -3.376 2.480 1.145 1.00 0.00 C ATOM 158 OE1 GLN A 10 -3.858 3.343 0.411 1.00 0.00 O ATOM 159 NE2 GLN A 10 -2.883 1.386 0.631 1.00 0.00 N ATOM 0 H GLN A 10 0.192 2.470 4.444 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.193 3.925 4.811 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -1.250 3.218 2.608 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.546 1.539 3.013 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.980 1.947 3.148 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.741 3.667 2.911 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.484 0.671 1.240 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.897 1.246 -0.379 1.00 0.00 H new ATOM 168 N ALA A 11 -2.252 0.759 5.712 1.00 0.00 N ATOM 169 CA ALA A 11 -3.019 -0.229 6.461 1.00 0.00 C ATOM 170 C ALA A 11 -3.158 0.192 7.920 1.00 0.00 C ATOM 171 O ALA A 11 -4.196 -0.031 8.540 1.00 0.00 O ATOM 172 CB ALA A 11 -2.333 -1.593 6.381 1.00 0.00 C ATOM 0 H ALA A 11 -1.328 0.444 5.416 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.014 -0.298 6.021 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.913 -2.325 6.943 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.266 -1.906 5.339 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.331 -1.522 6.804 1.00 0.00 H new ATOM 178 N TYR A 12 -2.100 0.788 8.465 1.00 0.00 N ATOM 179 CA TYR A 12 -2.116 1.221 9.858 1.00 0.00 C ATOM 180 C TYR A 12 -3.206 2.262 10.094 1.00 0.00 C ATOM 181 O TYR A 12 -4.040 2.105 10.982 1.00 0.00 O ATOM 182 CB TYR A 12 -0.757 1.820 10.228 1.00 0.00 C ATOM 183 CG TYR A 12 -0.797 2.328 11.651 1.00 0.00 C ATOM 184 CD1 TYR A 12 -0.650 1.431 12.715 1.00 0.00 C ATOM 185 CD2 TYR A 12 -0.986 3.691 11.907 1.00 0.00 C ATOM 186 CE1 TYR A 12 -0.689 1.896 14.034 1.00 0.00 C ATOM 187 CE2 TYR A 12 -1.024 4.158 13.229 1.00 0.00 C ATOM 188 CZ TYR A 12 -0.875 3.259 14.290 1.00 0.00 C ATOM 189 OH TYR A 12 -0.915 3.718 15.592 1.00 0.00 O ATOM 0 H TYR A 12 -1.230 0.980 7.969 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.322 0.352 10.483 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.024 1.068 10.122 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.510 2.635 9.547 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.506 0.379 12.518 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.103 4.383 11.086 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.576 1.203 14.855 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.168 5.210 13.427 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.050 4.689 15.593 1.00 0.00 H new ATOM 199 N ALA A 13 -3.194 3.326 9.294 1.00 0.00 N ATOM 200 CA ALA A 13 -4.188 4.383 9.431 1.00 0.00 C ATOM 201 C ALA A 13 -5.598 3.814 9.313 1.00 0.00 C ATOM 202 O ALA A 13 -6.462 4.078 10.148 1.00 0.00 O ATOM 203 CB ALA A 13 -3.966 5.443 8.335 1.00 0.00 C ATOM 0 H ALA A 13 -2.512 3.477 8.551 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.078 4.840 10.414 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.709 6.234 8.437 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -2.968 5.868 8.437 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.064 4.978 7.354 1.00 0.00 H new ATOM 209 N LEU A 14 -5.824 3.042 8.261 1.00 0.00 N ATOM 210 CA LEU A 14 -7.132 2.453 8.032 1.00 0.00 C ATOM 211 C LEU A 14 -7.512 1.505 9.160 1.00 0.00 C ATOM 212 O LEU A 14 -8.649 1.510 9.633 1.00 0.00 O ATOM 213 CB LEU A 14 -7.131 1.697 6.701 1.00 0.00 C ATOM 214 CG LEU A 14 -8.525 1.060 6.445 1.00 0.00 C ATOM 215 CD1 LEU A 14 -8.924 1.238 4.975 1.00 0.00 C ATOM 216 CD2 LEU A 14 -8.493 -0.444 6.772 1.00 0.00 C ATOM 0 H LEU A 14 -5.123 2.810 7.557 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.868 3.257 7.999 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.879 2.378 5.888 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.366 0.921 6.716 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.251 1.558 7.087 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.902 0.788 4.806 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.967 2.301 4.736 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.186 0.752 4.336 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.476 -0.877 6.588 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.755 -0.938 6.140 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.225 -0.583 7.819 1.00 0.00 H new ATOM 228 N GLN A 15 -6.556 0.688 9.581 1.00 0.00 N ATOM 229 CA GLN A 15 -6.799 -0.272 10.653 1.00 0.00 C ATOM 230 C GLN A 15 -7.081 0.450 11.965 1.00 0.00 C ATOM 231 O GLN A 15 -7.940 0.035 12.744 1.00 0.00 O ATOM 232 CB GLN A 15 -5.582 -1.183 10.823 1.00 0.00 C ATOM 233 CG GLN A 15 -5.893 -2.267 11.857 1.00 0.00 C ATOM 234 CD GLN A 15 -4.699 -3.205 12.005 1.00 0.00 C ATOM 235 OE1 GLN A 15 -3.615 -2.775 12.398 1.00 0.00 O ATOM 236 NE2 GLN A 15 -4.835 -4.469 11.711 1.00 0.00 N ATOM 0 H GLN A 15 -5.610 0.669 9.200 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.669 -0.872 10.387 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.321 -1.641 9.869 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.719 -0.598 11.142 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.127 -1.808 12.818 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.774 -2.832 11.551 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.735 -4.823 11.385 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.042 -5.103 11.807 1.00 0.00 H new ATOM 245 N HIS A 16 -6.350 1.534 12.201 1.00 0.00 N ATOM 246 CA HIS A 16 -6.517 2.319 13.421 1.00 0.00 C ATOM 247 C HIS A 16 -7.566 3.407 13.218 1.00 0.00 C ATOM 248 O HIS A 16 -7.914 4.122 14.156 1.00 0.00 O ATOM 249 CB HIS A 16 -5.181 2.952 13.820 1.00 0.00 C ATOM 250 CG HIS A 16 -4.266 1.889 14.368 1.00 0.00 C ATOM 251 ND1 HIS A 16 -3.674 0.933 13.559 1.00 0.00 N ATOM 252 CD2 HIS A 16 -3.836 1.619 15.645 1.00 0.00 C ATOM 253 CE1 HIS A 16 -2.926 0.139 14.349 1.00 0.00 C ATOM 254 NE2 HIS A 16 -2.989 0.514 15.630 1.00 0.00 N ATOM 0 H HIS A 16 -5.636 1.890 11.565 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.853 1.656 14.218 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.722 3.432 12.956 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.343 3.728 14.568 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -3.784 0.846 12.549 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.113 2.179 16.526 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.346 -0.699 13.991 1.00 0.00 H new ATOM 262 N ASN A 17 -8.065 3.525 11.991 1.00 0.00 N ATOM 263 CA ASN A 17 -9.080 4.528 11.685 1.00 0.00 C ATOM 264 C ASN A 17 -8.530 5.932 11.913 1.00 0.00 C ATOM 265 O ASN A 17 -8.970 6.639 12.821 1.00 0.00 O ATOM 266 CB ASN A 17 -10.315 4.312 12.562 1.00 0.00 C ATOM 267 CG ASN A 17 -11.495 5.096 11.998 1.00 0.00 C ATOM 268 OD1 ASN A 17 -11.704 5.117 10.784 1.00 0.00 O ATOM 269 ND2 ASN A 17 -12.278 5.752 12.810 1.00 0.00 N ATOM 0 H ASN A 17 -7.787 2.945 11.200 1.00 0.00 H new ATOM 0 HA ASN A 17 -9.360 4.424 10.637 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.560 3.251 12.606 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -10.108 4.634 13.583 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -13.066 6.284 12.440 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -12.102 5.733 13.815 1.00 0.00 H new ATOM 276 N LEU A 18 -7.562 6.331 11.089 1.00 0.00 N ATOM 277 CA LEU A 18 -6.950 7.658 11.206 1.00 0.00 C ATOM 278 C LEU A 18 -6.947 8.369 9.858 1.00 0.00 C ATOM 279 O LEU A 18 -6.835 7.734 8.809 1.00 0.00 O ATOM 280 CB LEU A 18 -5.514 7.517 11.714 1.00 0.00 C ATOM 281 CG LEU A 18 -5.522 6.842 13.094 1.00 0.00 C ATOM 282 CD1 LEU A 18 -4.082 6.530 13.514 1.00 0.00 C ATOM 283 CD2 LEU A 18 -6.178 7.767 14.138 1.00 0.00 C ATOM 0 H LEU A 18 -7.184 5.758 10.335 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.534 8.250 11.911 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.925 6.927 11.012 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.042 8.498 11.780 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.097 5.918 13.035 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.084 6.051 14.493 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.627 5.861 12.784 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.509 7.456 13.564 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.177 7.276 15.111 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.617 8.699 14.201 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.205 7.981 13.841 1.00 0.00 H new ATOM 295 N GLU A 19 -7.069 9.695 9.898 1.00 0.00 N ATOM 296 CA GLU A 19 -7.081 10.491 8.681 1.00 0.00 C ATOM 297 C GLU A 19 -5.993 10.017 7.734 1.00 0.00 C ATOM 298 O GLU A 19 -4.873 9.721 8.151 1.00 0.00 O ATOM 299 CB GLU A 19 -6.868 11.964 9.021 1.00 0.00 C ATOM 300 CG GLU A 19 -8.049 12.474 9.850 1.00 0.00 C ATOM 301 CD GLU A 19 -9.316 12.484 9.004 1.00 0.00 C ATOM 302 OE1 GLU A 19 -9.192 12.486 7.789 1.00 0.00 O ATOM 303 OE2 GLU A 19 -10.392 12.487 9.580 1.00 0.00 O1- ATOM 0 H GLU A 19 -7.160 10.235 10.758 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.049 10.373 8.193 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.939 12.089 9.577 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.773 12.549 8.106 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.191 11.839 10.724 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.839 13.479 10.217 1.00 0.00 H new ATOM 310 N LEU A 20 -6.340 9.934 6.464 1.00 0.00 N ATOM 311 CA LEU A 20 -5.397 9.474 5.456 1.00 0.00 C ATOM 312 C LEU A 20 -4.071 10.225 5.561 1.00 0.00 C ATOM 313 O LEU A 20 -4.054 11.419 5.864 1.00 0.00 O ATOM 314 CB LEU A 20 -5.988 9.666 4.057 1.00 0.00 C ATOM 315 CG LEU A 20 -7.430 9.151 4.031 1.00 0.00 C ATOM 316 CD1 LEU A 20 -7.962 9.201 2.598 1.00 0.00 C ATOM 317 CD2 LEU A 20 -7.475 7.705 4.545 1.00 0.00 C ATOM 0 H LEU A 20 -7.263 10.177 6.104 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.208 8.414 5.629 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.963 10.721 3.783 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.387 9.131 3.321 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.049 9.779 4.672 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.988 8.835 2.578 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.936 10.229 2.236 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.341 8.575 1.957 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.503 7.343 4.524 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.855 7.073 3.909 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.099 7.670 5.567 1.00 0.00 H new ATOM 329 N PRO A 21 -2.967 9.560 5.313 1.00 0.00 N ATOM 330 CA PRO A 21 -1.621 10.197 5.379 1.00 0.00 C ATOM 331 C PRO A 21 -1.399 11.176 4.232 1.00 0.00 C ATOM 332 O PRO A 21 -1.960 11.018 3.148 1.00 0.00 O ATOM 333 CB PRO A 21 -0.644 9.009 5.291 1.00 0.00 C ATOM 334 CG PRO A 21 -1.404 7.927 4.586 1.00 0.00 C ATOM 335 CD PRO A 21 -2.877 8.135 4.936 1.00 0.00 C ATOM 0 HA PRO A 21 -1.490 10.788 6.286 1.00 0.00 H new ATOM 0 HB2 PRO A 21 0.257 9.280 4.741 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -0.327 8.686 6.282 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.249 7.983 3.508 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.064 6.942 4.906 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.523 7.907 4.088 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.186 7.487 5.756 1.00 0.00 H new ATOM 343 N VAL A 22 -0.567 12.183 4.484 1.00 0.00 N ATOM 344 CA VAL A 22 -0.255 13.185 3.468 1.00 0.00 C ATOM 345 C VAL A 22 1.261 13.324 3.314 1.00 0.00 C ATOM 346 O VAL A 22 1.985 13.476 4.296 1.00 0.00 O ATOM 347 CB VAL A 22 -0.864 14.538 3.863 1.00 0.00 C ATOM 348 CG1 VAL A 22 -0.367 15.633 2.914 1.00 0.00 C ATOM 349 CG2 VAL A 22 -2.390 14.455 3.788 1.00 0.00 C ATOM 0 H VAL A 22 -0.098 12.327 5.379 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.680 12.866 2.516 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.560 14.781 4.881 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.804 16.589 3.201 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.720 15.699 2.971 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.663 15.391 1.893 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.821 15.416 4.069 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.691 14.205 2.771 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.746 13.684 4.471 1.00 0.00 H new ATOM 359 N TYR A 23 1.725 13.271 2.069 1.00 0.00 N ATOM 360 CA TYR A 23 3.146 13.393 1.761 1.00 0.00 C ATOM 361 C TYR A 23 3.452 14.761 1.172 1.00 0.00 C ATOM 362 O TYR A 23 2.598 15.392 0.547 1.00 0.00 O ATOM 363 CB TYR A 23 3.558 12.311 0.781 1.00 0.00 C ATOM 364 CG TYR A 23 3.485 10.969 1.465 1.00 0.00 C ATOM 365 CD1 TYR A 23 2.247 10.417 1.806 1.00 0.00 C ATOM 366 CD2 TYR A 23 4.660 10.278 1.758 1.00 0.00 C ATOM 367 CE1 TYR A 23 2.189 9.170 2.437 1.00 0.00 C ATOM 368 CE2 TYR A 23 4.610 9.032 2.387 1.00 0.00 C ATOM 369 CZ TYR A 23 3.372 8.474 2.729 1.00 0.00 C ATOM 370 OH TYR A 23 3.312 7.241 3.352 1.00 0.00 O ATOM 0 H TYR A 23 1.131 13.143 1.250 1.00 0.00 H new ATOM 0 HA TYR A 23 3.710 13.277 2.687 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.903 12.325 -0.090 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.571 12.495 0.422 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.336 10.953 1.583 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.615 10.709 1.497 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.233 8.742 2.700 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.524 8.500 2.609 1.00 0.00 H new ATOM 0 HH TYR A 23 3.859 6.597 2.856 1.00 0.00 H new ATOM 380 N ALA A 24 4.689 15.207 1.359 1.00 0.00 N ATOM 381 CA ALA A 24 5.135 16.500 0.827 1.00 0.00 C ATOM 382 C ALA A 24 6.265 16.276 -0.163 1.00 0.00 C ATOM 383 O ALA A 24 7.082 15.383 0.023 1.00 0.00 O ATOM 384 CB ALA A 24 5.620 17.410 1.960 1.00 0.00 C ATOM 0 H ALA A 24 5.405 14.696 1.875 1.00 0.00 H new ATOM 0 HA ALA A 24 4.295 16.982 0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 24 5.947 18.364 1.546 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.806 17.580 2.664 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.453 16.935 2.477 1.00 0.00 H new ATOM 390 N ASN A 25 6.302 17.083 -1.225 1.00 0.00 N ATOM 391 CA ASN A 25 7.340 16.948 -2.251 1.00 0.00 C ATOM 392 C ASN A 25 8.156 18.231 -2.383 1.00 0.00 C ATOM 393 O ASN A 25 7.603 19.313 -2.575 1.00 0.00 O ATOM 394 CB ASN A 25 6.676 16.648 -3.599 1.00 0.00 C ATOM 395 CG ASN A 25 5.924 15.325 -3.527 1.00 0.00 C ATOM 396 OD1 ASN A 25 6.330 14.400 -2.704 1.00 0.00 O flip ATOM 397 ND2 ASN A 25 4.938 15.133 -4.240 1.00 0.00 N flip ATOM 0 H ASN A 25 5.631 17.832 -1.397 1.00 0.00 H new ATOM 0 HA ASN A 25 8.007 16.137 -1.958 1.00 0.00 H new ATOM 0 HB2 ASN A 25 5.989 17.452 -3.862 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.431 16.604 -4.384 1.00 0.00 H new ATOM 0 HD21 ASN A 25 4.624 15.860 -4.883 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.436 14.247 -4.188 1.00 0.00 H new ATOM 404 N GLU A 26 9.478 18.097 -2.297 1.00 0.00 N ATOM 405 CA GLU A 26 10.372 19.251 -2.436 1.00 0.00 C ATOM 406 C GLU A 26 11.575 18.872 -3.293 1.00 0.00 C ATOM 407 O GLU A 26 12.214 17.846 -3.058 1.00 0.00 O ATOM 408 CB GLU A 26 10.836 19.729 -1.063 1.00 0.00 C ATOM 409 CG GLU A 26 9.632 20.246 -0.277 1.00 0.00 C ATOM 410 CD GLU A 26 10.067 20.679 1.117 1.00 0.00 C ATOM 411 OE1 GLU A 26 11.247 20.567 1.408 1.00 0.00 O ATOM 412 OE2 GLU A 26 9.217 21.117 1.872 1.00 0.00 O1- ATOM 0 H GLU A 26 9.954 17.210 -2.133 1.00 0.00 H new ATOM 0 HA GLU A 26 9.829 20.062 -2.922 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.314 18.912 -0.523 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.580 20.518 -1.172 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.178 21.086 -0.802 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.873 19.467 -0.205 1.00 0.00 H new ATOM 419 N ARG A 27 11.880 19.698 -4.295 1.00 0.00 N ATOM 420 CA ARG A 27 13.006 19.430 -5.188 1.00 0.00 C ATOM 421 C ARG A 27 13.879 20.663 -5.325 1.00 0.00 C ATOM 422 O ARG A 27 13.419 21.715 -5.768 1.00 0.00 O ATOM 423 CB ARG A 27 12.487 19.031 -6.574 1.00 0.00 C ATOM 424 CG ARG A 27 13.660 18.591 -7.457 1.00 0.00 C ATOM 425 CD ARG A 27 13.163 18.312 -8.875 1.00 0.00 C ATOM 426 NE ARG A 27 12.785 19.559 -9.530 1.00 0.00 N ATOM 427 CZ ARG A 27 12.267 19.563 -10.753 1.00 0.00 C ATOM 428 NH1 ARG A 27 12.085 18.438 -11.388 1.00 0.00 N ATOM 429 NH2 ARG A 27 11.940 20.692 -11.319 1.00 0.00 N1+ ATOM 0 H ARG A 27 11.366 20.553 -4.507 1.00 0.00 H new ATOM 0 HA ARG A 27 13.595 18.617 -4.764 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.764 18.221 -6.483 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.968 19.871 -7.034 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.425 19.368 -7.476 1.00 0.00 H new ATOM 0 HG3 ARG A 27 14.124 17.697 -7.042 1.00 0.00 H new ATOM 0 HD2 ARG A 27 13.943 17.812 -9.450 1.00 0.00 H new ATOM 0 HD3 ARG A 27 12.308 17.636 -8.842 1.00 0.00 H new ATOM 0 HE ARG A 27 12.921 20.443 -9.040 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.340 17.555 -10.945 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.687 18.441 -12.327 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.082 21.571 -10.822 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.542 20.695 -12.258 1.00 0.00 H new ATOM 443 N GLU A 28 15.147 20.532 -4.952 1.00 0.00 N ATOM 444 CA GLU A 28 16.067 21.650 -5.053 1.00 0.00 C ATOM 445 C GLU A 28 17.503 21.148 -5.080 1.00 0.00 C ATOM 446 O GLU A 28 17.896 20.312 -4.270 1.00 0.00 O ATOM 447 CB GLU A 28 15.885 22.602 -3.864 1.00 0.00 C ATOM 448 CG GLU A 28 16.928 23.741 -3.929 1.00 0.00 C ATOM 449 CD GLU A 28 18.185 23.365 -3.144 1.00 0.00 C ATOM 450 OE1 GLU A 28 18.226 23.654 -1.959 1.00 0.00 O1- ATOM 451 OE2 GLU A 28 19.078 22.791 -3.735 1.00 0.00 O ATOM 0 H GLU A 28 15.554 19.673 -4.582 1.00 0.00 H new ATOM 0 HA GLU A 28 15.853 22.186 -5.978 1.00 0.00 H new ATOM 0 HB2 GLU A 28 14.878 23.020 -3.874 1.00 0.00 H new ATOM 0 HB3 GLU A 28 15.993 22.053 -2.929 1.00 0.00 H new ATOM 0 HG2 GLU A 28 17.189 23.944 -4.968 1.00 0.00 H new ATOM 0 HG3 GLU A 28 16.500 24.657 -3.523 1.00 0.00 H new ATOM 458 N GLY A 29 18.291 21.657 -6.017 1.00 0.00 N ATOM 459 CA GLY A 29 19.688 21.247 -6.116 1.00 0.00 C ATOM 460 C GLY A 29 20.183 21.290 -7.564 1.00 0.00 C ATOM 461 O GLY A 29 19.432 20.974 -8.486 1.00 0.00 O ATOM 0 H GLY A 29 17.995 22.344 -6.710 1.00 0.00 H new ATOM 0 HA2 GLY A 29 20.305 21.901 -5.500 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.801 20.237 -5.721 1.00 0.00 H new ATOM 465 N PRO A 30 21.425 21.667 -7.785 1.00 0.00 N ATOM 466 CA PRO A 30 22.001 21.731 -9.153 1.00 0.00 C ATOM 467 C PRO A 30 21.640 20.501 -9.999 1.00 0.00 C ATOM 468 O PRO A 30 21.192 19.484 -9.468 1.00 0.00 O ATOM 469 CB PRO A 30 23.520 21.802 -8.918 1.00 0.00 C ATOM 470 CG PRO A 30 23.697 22.361 -7.539 1.00 0.00 C ATOM 471 CD PRO A 30 22.397 22.094 -6.763 1.00 0.00 C ATOM 0 HA PRO A 30 21.612 22.583 -9.711 1.00 0.00 H new ATOM 0 HB2 PRO A 30 23.974 20.815 -9.000 1.00 0.00 H new ATOM 0 HB3 PRO A 30 24.001 22.437 -9.662 1.00 0.00 H new ATOM 0 HG2 PRO A 30 24.545 21.891 -7.040 1.00 0.00 H new ATOM 0 HG3 PRO A 30 23.905 23.430 -7.582 1.00 0.00 H new ATOM 0 HD2 PRO A 30 22.540 21.322 -6.007 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.056 22.990 -6.244 1.00 0.00 H new ATOM 479 N PRO A 31 21.839 20.574 -11.296 1.00 0.00 N ATOM 480 CA PRO A 31 21.536 19.437 -12.220 1.00 0.00 C ATOM 481 C PRO A 31 22.228 18.136 -11.801 1.00 0.00 C ATOM 482 O PRO A 31 21.591 17.090 -11.683 1.00 0.00 O ATOM 483 CB PRO A 31 22.073 19.916 -13.584 1.00 0.00 C ATOM 484 CG PRO A 31 22.127 21.408 -13.493 1.00 0.00 C ATOM 485 CD PRO A 31 22.369 21.746 -12.024 1.00 0.00 C ATOM 0 HA PRO A 31 20.472 19.202 -12.227 1.00 0.00 H new ATOM 0 HB2 PRO A 31 23.060 19.499 -13.785 1.00 0.00 H new ATOM 0 HB3 PRO A 31 21.421 19.596 -14.396 1.00 0.00 H new ATOM 0 HG2 PRO A 31 22.926 21.806 -14.119 1.00 0.00 H new ATOM 0 HG3 PRO A 31 21.196 21.852 -13.845 1.00 0.00 H new ATOM 0 HD2 PRO A 31 23.429 21.898 -11.819 1.00 0.00 H new ATOM 0 HD3 PRO A 31 21.854 22.662 -11.735 1.00 0.00 H new ATOM 493 N HIS A 32 23.538 18.214 -11.583 1.00 0.00 N ATOM 494 CA HIS A 32 24.314 17.041 -11.187 1.00 0.00 C ATOM 495 C HIS A 32 24.270 16.859 -9.677 1.00 0.00 C ATOM 496 O HIS A 32 24.915 15.966 -9.129 1.00 0.00 O ATOM 497 CB HIS A 32 25.766 17.188 -11.645 1.00 0.00 C ATOM 498 CG HIS A 32 25.827 17.152 -13.147 1.00 0.00 C ATOM 499 ND1 HIS A 32 25.662 18.290 -13.921 1.00 0.00 N ATOM 500 CD2 HIS A 32 26.037 16.125 -14.034 1.00 0.00 C ATOM 501 CE1 HIS A 32 25.775 17.925 -15.211 1.00 0.00 C ATOM 502 NE2 HIS A 32 26.003 16.615 -15.337 1.00 0.00 N ATOM 0 H HIS A 32 24.083 19.072 -11.673 1.00 0.00 H new ATOM 0 HA HIS A 32 23.876 16.163 -11.662 1.00 0.00 H new ATOM 0 HB2 HIS A 32 26.181 18.126 -11.276 1.00 0.00 H new ATOM 0 HB3 HIS A 32 26.373 16.385 -11.227 1.00 0.00 H new ATOM 0 HD2 HIS A 32 26.203 15.093 -13.762 1.00 0.00 H new ATOM 0 HE1 HIS A 32 25.692 18.608 -16.043 1.00 0.00 H new ATOM 0 HE2 HIS A 32 26.126 16.087 -16.201 1.00 0.00 H new ATOM 510 N ALA A 33 23.491 17.708 -9.011 1.00 0.00 N ATOM 511 CA ALA A 33 23.348 17.624 -7.558 1.00 0.00 C ATOM 512 C ALA A 33 21.898 17.859 -7.138 1.00 0.00 C ATOM 513 O ALA A 33 21.605 18.792 -6.391 1.00 0.00 O ATOM 514 CB ALA A 33 24.254 18.661 -6.895 1.00 0.00 C ATOM 0 H ALA A 33 22.953 18.456 -9.449 1.00 0.00 H new ATOM 0 HA ALA A 33 23.639 16.623 -7.238 1.00 0.00 H new ATOM 0 HB1 ALA A 33 24.147 18.598 -5.812 1.00 0.00 H new ATOM 0 HB2 ALA A 33 25.291 18.467 -7.169 1.00 0.00 H new ATOM 0 HB3 ALA A 33 23.971 19.659 -7.230 1.00 0.00 H new ATOM 520 N PRO A 34 20.997 17.020 -7.582 1.00 0.00 N ATOM 521 CA PRO A 34 19.557 17.128 -7.226 1.00 0.00 C ATOM 522 C PRO A 34 19.258 16.512 -5.865 1.00 0.00 C ATOM 523 O PRO A 34 19.827 15.482 -5.504 1.00 0.00 O ATOM 524 CB PRO A 34 18.855 16.354 -8.350 1.00 0.00 C ATOM 525 CG PRO A 34 19.850 15.320 -8.798 1.00 0.00 C ATOM 526 CD PRO A 34 21.250 15.874 -8.480 1.00 0.00 C ATOM 0 HA PRO A 34 19.225 18.163 -7.143 1.00 0.00 H new ATOM 0 HB2 PRO A 34 17.937 15.888 -7.993 1.00 0.00 H new ATOM 0 HB3 PRO A 34 18.578 17.016 -9.171 1.00 0.00 H new ATOM 0 HG2 PRO A 34 19.683 14.375 -8.281 1.00 0.00 H new ATOM 0 HG3 PRO A 34 19.747 15.123 -9.865 1.00 0.00 H new ATOM 0 HD2 PRO A 34 21.875 15.122 -7.998 1.00 0.00 H new ATOM 0 HD3 PRO A 34 21.769 16.186 -9.386 1.00 0.00 H new ATOM 534 N ARG A 35 18.352 17.136 -5.114 1.00 0.00 N ATOM 535 CA ARG A 35 17.977 16.621 -3.801 1.00 0.00 C ATOM 536 C ARG A 35 16.470 16.572 -3.678 1.00 0.00 C ATOM 537 O ARG A 35 15.788 17.563 -3.948 1.00 0.00 O ATOM 538 CB ARG A 35 18.554 17.513 -2.705 1.00 0.00 C ATOM 539 CG ARG A 35 20.081 17.496 -2.794 1.00 0.00 C ATOM 540 CD ARG A 35 20.665 18.459 -1.762 1.00 0.00 C ATOM 541 NE ARG A 35 20.371 17.987 -0.414 1.00 0.00 N ATOM 542 CZ ARG A 35 20.677 18.717 0.652 1.00 0.00 C ATOM 543 NH1 ARG A 35 21.251 19.880 0.505 1.00 0.00 N ATOM 544 NH2 ARG A 35 20.404 18.273 1.848 1.00 0.00 N1+ ATOM 0 H ARG A 35 17.869 17.991 -5.390 1.00 0.00 H new ATOM 0 HA ARG A 35 18.379 15.614 -3.689 1.00 0.00 H new ATOM 0 HB2 ARG A 35 18.183 18.532 -2.816 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.231 17.161 -1.725 1.00 0.00 H new ATOM 0 HG2 ARG A 35 20.454 16.487 -2.617 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.400 17.783 -3.796 1.00 0.00 H new ATOM 0 HD2 ARG A 35 21.743 18.542 -1.900 1.00 0.00 H new ATOM 0 HD3 ARG A 35 20.248 19.456 -1.906 1.00 0.00 H new ATOM 0 HE ARG A 35 19.922 17.080 -0.288 1.00 0.00 H new ATOM 0 HH11 ARG A 35 21.465 20.229 -0.429 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.486 20.440 1.325 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.955 17.364 1.965 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.639 18.834 2.666 1.00 0.00 H new ATOM 558 N PHE A 36 15.936 15.419 -3.258 1.00 0.00 N ATOM 559 CA PHE A 36 14.487 15.288 -3.104 1.00 0.00 C ATOM 560 C PHE A 36 14.107 15.096 -1.652 1.00 0.00 C ATOM 561 O PHE A 36 14.269 14.018 -1.099 1.00 0.00 O ATOM 562 CB PHE A 36 14.012 14.069 -3.881 1.00 0.00 C ATOM 563 CG PHE A 36 14.404 14.221 -5.317 1.00 0.00 C ATOM 564 CD1 PHE A 36 13.592 14.959 -6.165 1.00 0.00 C ATOM 565 CD2 PHE A 36 15.570 13.630 -5.795 1.00 0.00 C ATOM 566 CE1 PHE A 36 13.936 15.108 -7.513 1.00 0.00 C ATOM 567 CE2 PHE A 36 15.924 13.773 -7.133 1.00 0.00 C ATOM 568 CZ PHE A 36 15.106 14.507 -8.003 1.00 0.00 C ATOM 0 H PHE A 36 16.472 14.583 -3.024 1.00 0.00 H new ATOM 0 HA PHE A 36 14.022 16.200 -3.478 1.00 0.00 H new ATOM 0 HB2 PHE A 36 14.452 13.163 -3.465 1.00 0.00 H new ATOM 0 HB3 PHE A 36 12.930 13.966 -3.795 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.692 15.420 -5.784 1.00 0.00 H new ATOM 0 HD2 PHE A 36 16.200 13.061 -5.128 1.00 0.00 H new ATOM 0 HE1 PHE A 36 13.304 15.683 -8.174 1.00 0.00 H new ATOM 0 HE2 PHE A 36 16.831 13.317 -7.502 1.00 0.00 H new ATOM 0 HZ PHE A 36 15.374 14.609 -9.044 1.00 0.00 H new ATOM 578 N ARG A 37 13.604 16.151 -1.029 1.00 0.00 N ATOM 579 CA ARG A 37 13.211 16.077 0.378 1.00 0.00 C ATOM 580 C ARG A 37 11.705 15.890 0.485 1.00 0.00 C ATOM 581 O ARG A 37 10.931 16.814 0.245 1.00 0.00 O ATOM 582 CB ARG A 37 13.613 17.368 1.111 1.00 0.00 C ATOM 583 CG ARG A 37 15.137 17.475 1.179 1.00 0.00 C ATOM 584 CD ARG A 37 15.532 18.790 1.861 1.00 0.00 C ATOM 585 NE ARG A 37 15.182 19.925 1.014 1.00 0.00 N ATOM 586 CZ ARG A 37 15.313 21.174 1.451 1.00 0.00 C ATOM 587 NH1 ARG A 37 15.769 21.400 2.652 1.00 0.00 N ATOM 588 NH2 ARG A 37 14.989 22.174 0.677 1.00 0.00 N1+ ATOM 0 H ARG A 37 13.458 17.061 -1.466 1.00 0.00 H new ATOM 0 HA ARG A 37 13.719 15.229 0.837 1.00 0.00 H new ATOM 0 HB2 ARG A 37 13.202 18.234 0.592 1.00 0.00 H new ATOM 0 HB3 ARG A 37 13.194 17.371 2.117 1.00 0.00 H new ATOM 0 HG2 ARG A 37 15.546 16.630 1.732 1.00 0.00 H new ATOM 0 HG3 ARG A 37 15.559 17.433 0.175 1.00 0.00 H new ATOM 0 HD2 ARG A 37 15.026 18.875 2.822 1.00 0.00 H new ATOM 0 HD3 ARG A 37 16.603 18.795 2.063 1.00 0.00 H new ATOM 0 HE ARG A 37 14.831 19.758 0.071 1.00 0.00 H new ATOM 0 HH11 ARG A 37 16.025 20.619 3.256 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.870 22.358 2.987 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.635 21.997 -0.263 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.090 23.132 1.012 1.00 0.00 H new ATOM 602 N CYS A 38 11.291 14.679 0.843 1.00 0.00 N ATOM 603 CA CYS A 38 9.869 14.372 0.976 1.00 0.00 C ATOM 604 C CYS A 38 9.510 14.155 2.434 1.00 0.00 C ATOM 605 O CYS A 38 10.075 13.290 3.101 1.00 0.00 O ATOM 606 CB CYS A 38 9.522 13.118 0.179 1.00 0.00 C ATOM 607 SG CYS A 38 7.745 12.803 0.281 1.00 0.00 S ATOM 0 H CYS A 38 11.915 13.898 1.045 1.00 0.00 H new ATOM 0 HA CYS A 38 9.299 15.216 0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 38 9.820 13.243 -0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 38 10.075 12.263 0.568 1.00 0.00 H new ATOM 0 HG CYS A 38 7.094 13.897 0.016 1.00 0.00 H new ATOM 613 N ASN A 39 8.564 14.946 2.922 1.00 0.00 N ATOM 614 CA ASN A 39 8.123 14.835 4.315 1.00 0.00 C ATOM 615 C ASN A 39 6.765 14.161 4.373 1.00 0.00 C ATOM 616 O ASN A 39 5.987 14.235 3.423 1.00 0.00 O ATOM 617 CB ASN A 39 8.034 16.221 4.957 1.00 0.00 C ATOM 618 CG ASN A 39 9.406 16.885 4.940 1.00 0.00 C ATOM 619 OD1 ASN A 39 10.475 16.154 5.096 1.00 0.00 O flip ATOM 620 ND2 ASN A 39 9.505 18.100 4.780 1.00 0.00 N flip ATOM 0 H ASN A 39 8.087 15.668 2.382 1.00 0.00 H new ATOM 0 HA ASN A 39 8.850 14.236 4.864 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.315 16.837 4.417 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.674 16.135 5.982 1.00 0.00 H new ATOM 0 HD21 ASN A 39 8.667 18.668 4.658 1.00 0.00 H new ATOM 0 HD22 ASN A 39 10.425 18.540 4.769 1.00 0.00 H new ATOM 627 N VAL A 40 6.479 13.495 5.490 1.00 0.00 N ATOM 628 CA VAL A 40 5.202 12.802 5.657 1.00 0.00 C ATOM 629 C VAL A 40 4.468 13.339 6.872 1.00 0.00 C ATOM 630 O VAL A 40 4.961 13.267 7.994 1.00 0.00 O ATOM 631 CB VAL A 40 5.445 11.298 5.833 1.00 0.00 C ATOM 632 CG1 VAL A 40 6.435 11.057 6.982 1.00 0.00 C ATOM 633 CG2 VAL A 40 4.120 10.592 6.144 1.00 0.00 C ATOM 0 H VAL A 40 7.109 13.420 6.288 1.00 0.00 H new ATOM 0 HA VAL A 40 4.594 12.972 4.768 1.00 0.00 H new ATOM 0 HB VAL A 40 5.862 10.897 4.909 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.602 9.986 7.100 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.381 11.549 6.756 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.026 11.464 7.906 1.00 0.00 H new ATOM 0 HG21 VAL A 40 4.297 9.524 6.268 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.698 10.999 7.063 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.422 10.751 5.322 1.00 0.00 H new ATOM 643 N THR A 41 3.275 13.872 6.637 1.00 0.00 N ATOM 644 CA THR A 41 2.461 14.420 7.725 1.00 0.00 C ATOM 645 C THR A 41 1.472 13.373 8.217 1.00 0.00 C ATOM 646 O THR A 41 0.661 12.863 7.444 1.00 0.00 O ATOM 647 CB THR A 41 1.698 15.651 7.236 1.00 0.00 C ATOM 648 OG1 THR A 41 2.625 16.651 6.841 1.00 0.00 O ATOM 649 CG2 THR A 41 0.811 16.188 8.362 1.00 0.00 C ATOM 0 H THR A 41 2.849 13.938 5.713 1.00 0.00 H new ATOM 0 HA THR A 41 3.120 14.705 8.545 1.00 0.00 H new ATOM 0 HB THR A 41 1.072 15.378 6.386 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.139 17.441 6.525 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.268 17.066 8.011 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.100 15.419 8.664 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.432 16.463 9.215 1.00 0.00 H new ATOM 657 N PHE A 42 1.546 13.043 9.507 1.00 0.00 N ATOM 658 CA PHE A 42 0.652 12.038 10.083 1.00 0.00 C ATOM 659 C PHE A 42 0.207 12.459 11.481 1.00 0.00 C ATOM 660 O PHE A 42 1.015 12.919 12.288 1.00 0.00 O ATOM 661 CB PHE A 42 1.384 10.681 10.156 1.00 0.00 C ATOM 662 CG PHE A 42 0.385 9.548 10.079 1.00 0.00 C ATOM 663 CD1 PHE A 42 -0.383 9.400 8.926 1.00 0.00 C ATOM 664 CD2 PHE A 42 0.223 8.657 11.147 1.00 0.00 C ATOM 665 CE1 PHE A 42 -1.318 8.369 8.830 1.00 0.00 C ATOM 666 CE2 PHE A 42 -0.711 7.618 11.052 1.00 0.00 C ATOM 667 CZ PHE A 42 -1.480 7.475 9.895 1.00 0.00 C ATOM 0 H PHE A 42 2.208 13.452 10.167 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.230 11.945 9.450 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.101 10.601 9.339 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.951 10.614 11.085 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.254 10.087 8.103 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.817 8.771 12.042 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.915 8.261 7.937 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -0.837 6.928 11.873 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.200 6.674 9.822 1.00 0.00 H new ATOM 677 N CYS A 43 -1.078 12.294 11.764 1.00 0.00 N ATOM 678 CA CYS A 43 -1.617 12.655 13.070 1.00 0.00 C ATOM 679 C CYS A 43 -1.075 14.006 13.528 1.00 0.00 C ATOM 680 O CYS A 43 -0.891 14.241 14.723 1.00 0.00 O ATOM 681 CB CYS A 43 -1.253 11.578 14.095 1.00 0.00 C ATOM 682 SG CYS A 43 -1.592 9.942 13.398 1.00 0.00 S ATOM 0 H CYS A 43 -1.764 11.915 11.111 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.701 12.729 12.986 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.200 11.659 14.365 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.829 11.722 15.009 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.675 9.643 12.527 1.00 0.00 H new ATOM 688 N GLY A 44 -0.817 14.889 12.568 1.00 0.00 N ATOM 689 CA GLY A 44 -0.296 16.214 12.883 1.00 0.00 C ATOM 690 C GLY A 44 1.192 16.160 13.215 1.00 0.00 C ATOM 691 O GLY A 44 1.678 16.920 14.052 1.00 0.00 O ATOM 0 H GLY A 44 -0.959 14.713 11.573 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.458 16.881 12.037 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.844 16.631 13.728 1.00 0.00 H new ATOM 695 N GLN A 45 1.913 15.254 12.558 1.00 0.00 N ATOM 696 CA GLN A 45 3.351 15.109 12.792 1.00 0.00 C ATOM 697 C GLN A 45 4.083 14.947 11.469 1.00 0.00 C ATOM 698 O GLN A 45 3.785 14.040 10.692 1.00 0.00 O ATOM 699 CB GLN A 45 3.611 13.894 13.676 1.00 0.00 C ATOM 700 CG GLN A 45 2.996 14.131 15.056 1.00 0.00 C ATOM 701 CD GLN A 45 3.197 12.901 15.934 1.00 0.00 C ATOM 702 OE1 GLN A 45 3.864 11.949 15.526 1.00 0.00 O ATOM 703 NE2 GLN A 45 2.658 12.862 17.121 1.00 0.00 N ATOM 0 H GLN A 45 1.530 14.612 11.864 1.00 0.00 H new ATOM 0 HA GLN A 45 3.719 16.004 13.293 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.181 13.001 13.222 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.683 13.720 13.768 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.456 15.001 15.524 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.932 14.348 14.957 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.106 13.651 17.457 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.788 12.042 17.714 1.00 0.00 H new ATOM 712 N THR A 46 5.045 15.836 11.210 1.00 0.00 N ATOM 713 CA THR A 46 5.812 15.787 9.966 1.00 0.00 C ATOM 714 C THR A 46 7.198 15.202 10.205 1.00 0.00 C ATOM 715 O THR A 46 8.060 15.845 10.807 1.00 0.00 O ATOM 716 CB THR A 46 5.954 17.196 9.386 1.00 0.00 C ATOM 717 OG1 THR A 46 6.832 17.958 10.203 1.00 0.00 O ATOM 718 CG2 THR A 46 4.582 17.869 9.339 1.00 0.00 C ATOM 0 H THR A 46 5.309 16.593 11.841 1.00 0.00 H new ATOM 0 HA THR A 46 5.277 15.149 9.263 1.00 0.00 H new ATOM 0 HB THR A 46 6.361 17.135 8.377 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.675 17.472 10.320 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.683 18.873 8.926 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.911 17.284 8.710 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.173 17.931 10.347 1.00 0.00 H new ATOM 726 N PHE A 47 7.408 13.977 9.726 1.00 0.00 N ATOM 727 CA PHE A 47 8.698 13.311 9.888 1.00 0.00 C ATOM 728 C PHE A 47 9.589 13.618 8.694 1.00 0.00 C ATOM 729 O PHE A 47 9.124 13.652 7.553 1.00 0.00 O ATOM 730 CB PHE A 47 8.500 11.799 10.004 1.00 0.00 C ATOM 731 CG PHE A 47 7.931 11.472 11.363 1.00 0.00 C ATOM 732 CD1 PHE A 47 6.579 11.707 11.622 1.00 0.00 C ATOM 733 CD2 PHE A 47 8.750 10.930 12.362 1.00 0.00 C ATOM 734 CE1 PHE A 47 6.043 11.406 12.879 1.00 0.00 C ATOM 735 CE2 PHE A 47 8.217 10.630 13.619 1.00 0.00 C ATOM 736 CZ PHE A 47 6.862 10.869 13.878 1.00 0.00 C ATOM 0 H PHE A 47 6.707 13.430 9.226 1.00 0.00 H new ATOM 0 HA PHE A 47 9.172 13.678 10.798 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.827 11.448 9.222 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.450 11.284 9.862 1.00 0.00 H new ATOM 0 HD1 PHE A 47 5.946 12.122 10.851 1.00 0.00 H new ATOM 0 HD2 PHE A 47 9.795 10.744 12.161 1.00 0.00 H new ATOM 0 HE1 PHE A 47 4.997 11.588 13.078 1.00 0.00 H new ATOM 0 HE2 PHE A 47 8.850 10.214 14.389 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.449 10.639 14.849 1.00 0.00 H new ATOM 746 N GLN A 48 10.875 13.840 8.962 1.00 0.00 N ATOM 747 CA GLN A 48 11.833 14.146 7.900 1.00 0.00 C ATOM 748 C GLN A 48 13.179 13.499 8.196 1.00 0.00 C ATOM 749 O GLN A 48 13.595 13.404 9.352 1.00 0.00 O ATOM 750 CB GLN A 48 12.006 15.662 7.779 1.00 0.00 C ATOM 751 CG GLN A 48 12.997 15.976 6.657 1.00 0.00 C ATOM 752 CD GLN A 48 13.039 17.477 6.402 1.00 0.00 C ATOM 753 OE1 GLN A 48 12.136 18.205 6.812 1.00 0.00 O ATOM 754 NE2 GLN A 48 14.044 17.988 5.744 1.00 0.00 N ATOM 0 H GLN A 48 11.276 13.814 9.899 1.00 0.00 H new ATOM 0 HA GLN A 48 11.451 13.748 6.960 1.00 0.00 H new ATOM 0 HB2 GLN A 48 11.045 16.133 7.572 1.00 0.00 H new ATOM 0 HB3 GLN A 48 12.366 16.074 8.722 1.00 0.00 H new ATOM 0 HG2 GLN A 48 13.990 15.617 6.927 1.00 0.00 H new ATOM 0 HG3 GLN A 48 12.706 15.452 5.746 1.00 0.00 H new ATOM 0 HE21 GLN A 48 14.792 17.383 5.405 1.00 0.00 H new ATOM 0 HE22 GLN A 48 14.081 18.992 5.569 1.00 0.00 H new ATOM 763 N SER A 49 13.860 13.054 7.143 1.00 0.00 N ATOM 764 CA SER A 49 15.165 12.418 7.293 1.00 0.00 C ATOM 765 C SER A 49 16.272 13.464 7.285 1.00 0.00 C ATOM 766 O SER A 49 16.079 14.583 6.813 1.00 0.00 O ATOM 767 CB SER A 49 15.394 11.421 6.156 1.00 0.00 C ATOM 768 OG SER A 49 16.701 10.874 6.271 1.00 0.00 O ATOM 0 H SER A 49 13.531 13.122 6.180 1.00 0.00 H new ATOM 0 HA SER A 49 15.185 11.891 8.247 1.00 0.00 H new ATOM 0 HB2 SER A 49 14.649 10.626 6.197 1.00 0.00 H new ATOM 0 HB3 SER A 49 15.278 11.917 5.192 1.00 0.00 H new ATOM 0 HG SER A 49 16.852 10.233 5.545 1.00 0.00 H new ATOM 774 N SER A 50 17.435 13.094 7.813 1.00 0.00 N ATOM 775 CA SER A 50 18.574 14.010 7.863 1.00 0.00 C ATOM 776 C SER A 50 19.420 13.886 6.602 1.00 0.00 C ATOM 777 O SER A 50 20.368 14.647 6.402 1.00 0.00 O ATOM 778 CB SER A 50 19.437 13.704 9.085 1.00 0.00 C ATOM 779 OG SER A 50 20.059 12.438 8.916 1.00 0.00 O ATOM 0 H SER A 50 17.615 12.172 8.211 1.00 0.00 H new ATOM 0 HA SER A 50 18.191 15.028 7.932 1.00 0.00 H new ATOM 0 HB2 SER A 50 20.193 14.479 9.214 1.00 0.00 H new ATOM 0 HB3 SER A 50 18.824 13.703 9.986 1.00 0.00 H new ATOM 0 HG SER A 50 20.615 12.240 9.698 1.00 0.00 H new ATOM 785 N GLU A 51 19.074 12.919 5.751 1.00 0.00 N ATOM 786 CA GLU A 51 19.804 12.695 4.502 1.00 0.00 C ATOM 787 C GLU A 51 18.880 12.912 3.311 1.00 0.00 C ATOM 788 O GLU A 51 17.663 12.757 3.412 1.00 0.00 O ATOM 789 CB GLU A 51 20.357 11.268 4.466 1.00 0.00 C ATOM 790 CG GLU A 51 21.435 11.116 5.541 1.00 0.00 C ATOM 791 CD GLU A 51 21.956 9.684 5.555 1.00 0.00 C ATOM 792 OE1 GLU A 51 21.486 8.897 4.751 1.00 0.00 O ATOM 793 OE2 GLU A 51 22.820 9.396 6.367 1.00 0.00 O1- ATOM 0 H GLU A 51 18.294 12.279 5.903 1.00 0.00 H new ATOM 0 HA GLU A 51 20.631 13.403 4.449 1.00 0.00 H new ATOM 0 HB2 GLU A 51 19.554 10.550 4.636 1.00 0.00 H new ATOM 0 HB3 GLU A 51 20.775 11.052 3.483 1.00 0.00 H new ATOM 0 HG2 GLU A 51 22.254 11.808 5.347 1.00 0.00 H new ATOM 0 HG3 GLU A 51 21.025 11.373 6.518 1.00 0.00 H new ATOM 800 N PHE A 52 19.477 13.284 2.187 1.00 0.00 N ATOM 801 CA PHE A 52 18.727 13.546 0.962 1.00 0.00 C ATOM 802 C PHE A 52 18.880 12.386 0.007 1.00 0.00 C ATOM 803 O PHE A 52 19.978 11.881 -0.232 1.00 0.00 O ATOM 804 CB PHE A 52 19.208 14.847 0.282 1.00 0.00 C ATOM 805 CG PHE A 52 20.653 15.076 0.624 1.00 0.00 C ATOM 806 CD1 PHE A 52 20.985 15.389 1.930 1.00 0.00 C ATOM 807 CD2 PHE A 52 21.640 14.981 -0.355 1.00 0.00 C ATOM 808 CE1 PHE A 52 22.324 15.613 2.286 1.00 0.00 C ATOM 809 CE2 PHE A 52 22.981 15.207 -0.017 1.00 0.00 C ATOM 810 CZ PHE A 52 23.325 15.524 1.306 1.00 0.00 C ATOM 0 H PHE A 52 20.485 13.412 2.096 1.00 0.00 H new ATOM 0 HA PHE A 52 17.676 13.665 1.227 1.00 0.00 H new ATOM 0 HB2 PHE A 52 19.084 14.774 -0.799 1.00 0.00 H new ATOM 0 HB3 PHE A 52 18.604 15.691 0.616 1.00 0.00 H new ATOM 0 HD1 PHE A 52 20.210 15.461 2.679 1.00 0.00 H new ATOM 0 HD2 PHE A 52 21.372 14.734 -1.372 1.00 0.00 H new ATOM 0 HE1 PHE A 52 22.582 15.852 3.307 1.00 0.00 H new ATOM 0 HE2 PHE A 52 23.749 15.137 -0.774 1.00 0.00 H new ATOM 0 HZ PHE A 52 24.358 15.699 1.570 1.00 0.00 H new ATOM 820 N PHE A 53 17.753 11.980 -0.525 1.00 0.00 N ATOM 821 CA PHE A 53 17.721 10.862 -1.479 1.00 0.00 C ATOM 822 C PHE A 53 17.949 11.365 -2.917 1.00 0.00 C ATOM 823 O PHE A 53 17.518 12.467 -3.268 1.00 0.00 O ATOM 824 CB PHE A 53 16.384 10.107 -1.401 1.00 0.00 C ATOM 825 CG PHE A 53 15.861 10.187 0.002 1.00 0.00 C ATOM 826 CD1 PHE A 53 15.137 11.306 0.408 1.00 0.00 C ATOM 827 CD2 PHE A 53 16.095 9.146 0.891 1.00 0.00 C ATOM 828 CE1 PHE A 53 14.642 11.384 1.709 1.00 0.00 C ATOM 829 CE2 PHE A 53 15.607 9.227 2.190 1.00 0.00 C ATOM 830 CZ PHE A 53 14.878 10.343 2.602 1.00 0.00 C ATOM 0 H PHE A 53 16.843 12.394 -0.325 1.00 0.00 H new ATOM 0 HA PHE A 53 18.525 10.177 -1.210 1.00 0.00 H new ATOM 0 HB2 PHE A 53 15.665 10.541 -2.096 1.00 0.00 H new ATOM 0 HB3 PHE A 53 16.522 9.066 -1.693 1.00 0.00 H new ATOM 0 HD1 PHE A 53 14.959 12.114 -0.286 1.00 0.00 H new ATOM 0 HD2 PHE A 53 16.654 8.278 0.574 1.00 0.00 H new ATOM 0 HE1 PHE A 53 14.077 12.249 2.023 1.00 0.00 H new ATOM 0 HE2 PHE A 53 15.793 8.421 2.885 1.00 0.00 H new ATOM 0 HZ PHE A 53 14.498 10.399 3.611 1.00 0.00 H new ATOM 840 N PRO A 54 18.606 10.584 -3.749 1.00 0.00 N ATOM 841 CA PRO A 54 18.884 10.966 -5.168 1.00 0.00 C ATOM 842 C PRO A 54 17.652 10.823 -6.063 1.00 0.00 C ATOM 843 O PRO A 54 17.686 11.178 -7.241 1.00 0.00 O ATOM 844 CB PRO A 54 19.997 9.996 -5.589 1.00 0.00 C ATOM 845 CG PRO A 54 19.779 8.773 -4.754 1.00 0.00 C ATOM 846 CD PRO A 54 19.159 9.249 -3.436 1.00 0.00 C ATOM 0 HA PRO A 54 19.169 12.014 -5.264 1.00 0.00 H new ATOM 0 HB2 PRO A 54 19.937 9.764 -6.652 1.00 0.00 H new ATOM 0 HB3 PRO A 54 20.983 10.425 -5.411 1.00 0.00 H new ATOM 0 HG2 PRO A 54 19.119 8.070 -5.261 1.00 0.00 H new ATOM 0 HG3 PRO A 54 20.720 8.253 -4.574 1.00 0.00 H new ATOM 0 HD2 PRO A 54 18.381 8.567 -3.094 1.00 0.00 H new ATOM 0 HD3 PRO A 54 19.905 9.304 -2.643 1.00 0.00 H new ATOM 854 N THR A 55 16.569 10.287 -5.504 1.00 0.00 N ATOM 855 CA THR A 55 15.330 10.085 -6.264 1.00 0.00 C ATOM 856 C THR A 55 14.116 10.509 -5.447 1.00 0.00 C ATOM 857 O THR A 55 14.163 10.555 -4.220 1.00 0.00 O ATOM 858 CB THR A 55 15.210 8.605 -6.656 1.00 0.00 C ATOM 859 OG1 THR A 55 15.759 7.813 -5.616 1.00 0.00 O ATOM 860 CG2 THR A 55 15.973 8.329 -7.951 1.00 0.00 C ATOM 0 H THR A 55 16.521 9.985 -4.531 1.00 0.00 H new ATOM 0 HA THR A 55 15.365 10.701 -7.163 1.00 0.00 H new ATOM 0 HB THR A 55 14.159 8.360 -6.810 1.00 0.00 H new ATOM 0 HG1 THR A 55 16.503 7.281 -5.968 1.00 0.00 H new ATOM 0 HG21 THR A 55 15.876 7.275 -8.213 1.00 0.00 H new ATOM 0 HG22 THR A 55 15.561 8.941 -8.753 1.00 0.00 H new ATOM 0 HG23 THR A 55 17.026 8.573 -7.812 1.00 0.00 H new ATOM 868 N LEU A 56 13.042 10.844 -6.154 1.00 0.00 N ATOM 869 CA LEU A 56 11.827 11.295 -5.490 1.00 0.00 C ATOM 870 C LEU A 56 11.187 10.164 -4.686 1.00 0.00 C ATOM 871 O LEU A 56 11.074 10.248 -3.464 1.00 0.00 O ATOM 872 CB LEU A 56 10.825 11.819 -6.537 1.00 0.00 C ATOM 873 CG LEU A 56 10.280 13.181 -6.098 1.00 0.00 C ATOM 874 CD1 LEU A 56 9.459 13.771 -7.222 1.00 0.00 C ATOM 875 CD2 LEU A 56 9.404 13.007 -4.852 1.00 0.00 C ATOM 0 H LEU A 56 12.988 10.812 -7.172 1.00 0.00 H new ATOM 0 HA LEU A 56 12.092 12.097 -4.801 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.313 11.908 -7.508 1.00 0.00 H new ATOM 0 HB3 LEU A 56 10.005 11.110 -6.656 1.00 0.00 H new ATOM 0 HG LEU A 56 11.108 13.849 -5.861 1.00 0.00 H new ATOM 0 HD11 LEU A 56 9.068 14.741 -6.916 1.00 0.00 H new ATOM 0 HD12 LEU A 56 10.086 13.895 -8.105 1.00 0.00 H new ATOM 0 HD13 LEU A 56 8.630 13.103 -7.457 1.00 0.00 H new ATOM 0 HD21 LEU A 56 9.017 13.977 -4.541 1.00 0.00 H new ATOM 0 HD22 LEU A 56 8.572 12.341 -5.082 1.00 0.00 H new ATOM 0 HD23 LEU A 56 9.999 12.578 -4.046 1.00 0.00 H new ATOM 887 N LYS A 57 10.742 9.117 -5.378 1.00 0.00 N ATOM 888 CA LYS A 57 10.075 8.009 -4.710 1.00 0.00 C ATOM 889 C LYS A 57 10.927 7.485 -3.568 1.00 0.00 C ATOM 890 O LYS A 57 10.403 7.060 -2.539 1.00 0.00 O ATOM 891 CB LYS A 57 9.834 6.880 -5.720 1.00 0.00 C ATOM 892 CG LYS A 57 8.823 7.324 -6.780 1.00 0.00 C ATOM 893 CD LYS A 57 8.609 6.190 -7.792 1.00 0.00 C ATOM 894 CE LYS A 57 7.602 6.636 -8.857 1.00 0.00 C ATOM 895 NZ LYS A 57 7.408 5.541 -9.851 1.00 0.00 N1+ ATOM 0 H LYS A 57 10.831 9.015 -6.389 1.00 0.00 H new ATOM 0 HA LYS A 57 9.125 8.361 -4.308 1.00 0.00 H new ATOM 0 HB2 LYS A 57 10.774 6.603 -6.197 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.465 5.994 -5.204 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.877 7.587 -6.307 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.184 8.217 -7.290 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.556 5.924 -8.261 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.244 5.298 -7.283 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.651 6.889 -8.389 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.961 7.536 -9.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 6.724 5.845 -10.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 8.317 5.320 -10.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.047 4.694 -9.368 1.00 0.00 H new ATOM 909 N SER A 58 12.236 7.525 -3.747 1.00 0.00 N ATOM 910 CA SER A 58 13.140 7.058 -2.707 1.00 0.00 C ATOM 911 C SER A 58 12.880 7.808 -1.405 1.00 0.00 C ATOM 912 O SER A 58 12.985 7.239 -0.319 1.00 0.00 O ATOM 913 CB SER A 58 14.584 7.264 -3.152 1.00 0.00 C ATOM 914 OG SER A 58 14.913 6.279 -4.117 1.00 0.00 O ATOM 0 H SER A 58 12.693 7.871 -4.590 1.00 0.00 H new ATOM 0 HA SER A 58 12.966 5.996 -2.536 1.00 0.00 H new ATOM 0 HB2 SER A 58 14.710 8.261 -3.574 1.00 0.00 H new ATOM 0 HB3 SER A 58 15.256 7.193 -2.297 1.00 0.00 H new ATOM 0 HG SER A 58 15.298 6.711 -4.908 1.00 0.00 H new ATOM 920 N ALA A 59 12.548 9.089 -1.516 1.00 0.00 N ATOM 921 CA ALA A 59 12.279 9.904 -0.338 1.00 0.00 C ATOM 922 C ALA A 59 10.953 9.508 0.312 1.00 0.00 C ATOM 923 O ALA A 59 10.833 9.491 1.539 1.00 0.00 O ATOM 924 CB ALA A 59 12.239 11.374 -0.736 1.00 0.00 C ATOM 0 H ALA A 59 12.459 9.583 -2.404 1.00 0.00 H new ATOM 0 HA ALA A 59 13.076 9.739 0.387 1.00 0.00 H new ATOM 0 HB1 ALA A 59 12.038 11.984 0.145 1.00 0.00 H new ATOM 0 HB2 ALA A 59 13.199 11.661 -1.165 1.00 0.00 H new ATOM 0 HB3 ALA A 59 11.451 11.530 -1.473 1.00 0.00 H new ATOM 930 N GLU A 60 9.959 9.196 -0.515 1.00 0.00 N ATOM 931 CA GLU A 60 8.643 8.807 -0.009 1.00 0.00 C ATOM 932 C GLU A 60 8.740 7.515 0.796 1.00 0.00 C ATOM 933 O GLU A 60 8.154 7.399 1.871 1.00 0.00 O ATOM 934 CB GLU A 60 7.676 8.607 -1.177 1.00 0.00 C ATOM 935 CG GLU A 60 7.395 9.955 -1.841 1.00 0.00 C ATOM 936 CD GLU A 60 6.488 9.759 -3.052 1.00 0.00 C ATOM 937 OE1 GLU A 60 6.121 8.624 -3.314 1.00 0.00 O ATOM 938 OE2 GLU A 60 6.174 10.744 -3.698 1.00 0.00 O1- ATOM 0 H GLU A 60 10.037 9.204 -1.532 1.00 0.00 H new ATOM 0 HA GLU A 60 8.274 9.601 0.640 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.103 7.914 -1.902 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.746 8.164 -0.821 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.923 10.630 -1.127 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.331 10.421 -2.149 1.00 0.00 H new ATOM 945 N HIS A 61 9.487 6.547 0.274 1.00 0.00 N ATOM 946 CA HIS A 61 9.649 5.273 0.965 1.00 0.00 C ATOM 947 C HIS A 61 10.321 5.480 2.326 1.00 0.00 C ATOM 948 O HIS A 61 9.852 4.984 3.350 1.00 0.00 O ATOM 949 CB HIS A 61 10.491 4.308 0.080 1.00 0.00 C ATOM 950 CG HIS A 61 11.832 4.034 0.719 1.00 0.00 C ATOM 951 ND1 HIS A 61 11.945 3.367 1.927 1.00 0.00 N ATOM 952 CD2 HIS A 61 13.113 4.373 0.359 1.00 0.00 C ATOM 953 CE1 HIS A 61 13.249 3.327 2.252 1.00 0.00 C ATOM 954 NE2 HIS A 61 14.006 3.926 1.328 1.00 0.00 N ATOM 0 H HIS A 61 9.984 6.618 -0.614 1.00 0.00 H new ATOM 0 HA HIS A 61 8.667 4.833 1.139 1.00 0.00 H new ATOM 0 HB2 HIS A 61 9.951 3.372 -0.061 1.00 0.00 H new ATOM 0 HB3 HIS A 61 10.635 4.745 -0.908 1.00 0.00 H new ATOM 0 HD1 HIS A 61 11.177 2.976 2.472 1.00 0.00 H new ATOM 0 HD2 HIS A 61 13.386 4.906 -0.540 1.00 0.00 H new ATOM 0 HE1 HIS A 61 13.637 2.867 3.149 1.00 0.00 H new ATOM 962 N ALA A 62 11.432 6.203 2.310 1.00 0.00 N ATOM 963 CA ALA A 62 12.182 6.462 3.528 1.00 0.00 C ATOM 964 C ALA A 62 11.383 7.344 4.471 1.00 0.00 C ATOM 965 O ALA A 62 11.449 7.179 5.686 1.00 0.00 O ATOM 966 CB ALA A 62 13.516 7.130 3.194 1.00 0.00 C ATOM 0 H ALA A 62 11.832 6.619 1.469 1.00 0.00 H new ATOM 0 HA ALA A 62 12.374 5.510 4.022 1.00 0.00 H new ATOM 0 HB1 ALA A 62 14.069 7.319 4.114 1.00 0.00 H new ATOM 0 HB2 ALA A 62 14.100 6.474 2.548 1.00 0.00 H new ATOM 0 HB3 ALA A 62 13.332 8.074 2.681 1.00 0.00 H new ATOM 972 N ALA A 63 10.635 8.282 3.901 1.00 0.00 N ATOM 973 CA ALA A 63 9.829 9.196 4.702 1.00 0.00 C ATOM 974 C ALA A 63 8.833 8.423 5.564 1.00 0.00 C ATOM 975 O ALA A 63 8.706 8.671 6.763 1.00 0.00 O ATOM 976 CB ALA A 63 9.070 10.156 3.783 1.00 0.00 C ATOM 0 H ALA A 63 10.570 8.429 2.894 1.00 0.00 H new ATOM 0 HA ALA A 63 10.494 9.761 5.356 1.00 0.00 H new ATOM 0 HB1 ALA A 63 8.469 10.837 4.385 1.00 0.00 H new ATOM 0 HB2 ALA A 63 9.781 10.729 3.188 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.418 9.586 3.120 1.00 0.00 H new ATOM 982 N ALA A 64 8.129 7.485 4.949 1.00 0.00 N ATOM 983 CA ALA A 64 7.156 6.683 5.675 1.00 0.00 C ATOM 984 C ALA A 64 7.856 5.756 6.665 1.00 0.00 C ATOM 985 O ALA A 64 7.307 5.444 7.709 1.00 0.00 O ATOM 986 CB ALA A 64 6.309 5.867 4.698 1.00 0.00 C ATOM 0 H ALA A 64 8.212 7.261 3.957 1.00 0.00 H new ATOM 0 HA ALA A 64 6.503 7.355 6.232 1.00 0.00 H new ATOM 0 HB1 ALA A 64 5.585 5.271 5.254 1.00 0.00 H new ATOM 0 HB2 ALA A 64 5.782 6.541 4.022 1.00 0.00 H new ATOM 0 HB3 ALA A 64 6.955 5.206 4.120 1.00 0.00 H new ATOM 992 N LYS A 65 9.056 5.298 6.321 1.00 0.00 N ATOM 993 CA LYS A 65 9.797 4.395 7.201 1.00 0.00 C ATOM 994 C LYS A 65 10.044 5.037 8.564 1.00 0.00 C ATOM 995 O LYS A 65 9.712 4.456 9.599 1.00 0.00 O ATOM 996 CB LYS A 65 11.148 4.071 6.561 1.00 0.00 C ATOM 997 CG LYS A 65 11.906 3.061 7.424 1.00 0.00 C ATOM 998 CD LYS A 65 13.250 2.728 6.772 1.00 0.00 C ATOM 999 CE LYS A 65 13.990 1.707 7.637 1.00 0.00 C ATOM 1000 NZ LYS A 65 13.193 0.449 7.711 1.00 0.00 N1+ ATOM 0 H LYS A 65 9.533 5.533 5.450 1.00 0.00 H new ATOM 0 HA LYS A 65 9.207 3.489 7.341 1.00 0.00 H new ATOM 0 HB2 LYS A 65 10.998 3.666 5.560 1.00 0.00 H new ATOM 0 HB3 LYS A 65 11.736 4.982 6.452 1.00 0.00 H new ATOM 0 HG2 LYS A 65 12.067 3.469 8.422 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.314 2.153 7.543 1.00 0.00 H new ATOM 0 HD2 LYS A 65 13.092 2.328 5.770 1.00 0.00 H new ATOM 0 HD3 LYS A 65 13.849 3.632 6.663 1.00 0.00 H new ATOM 0 HE2 LYS A 65 14.974 1.502 7.216 1.00 0.00 H new ATOM 0 HE3 LYS A 65 14.149 2.109 8.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 13.815 -0.341 7.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 12.444 0.554 8.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 12.763 0.255 6.784 1.00 0.00 H new ATOM 1014 N ILE A 66 10.631 6.230 8.570 1.00 0.00 N ATOM 1015 CA ILE A 66 10.919 6.914 9.821 1.00 0.00 C ATOM 1016 C ILE A 66 9.635 7.134 10.616 1.00 0.00 C ATOM 1017 O ILE A 66 9.600 6.911 11.826 1.00 0.00 O ATOM 1018 CB ILE A 66 11.605 8.257 9.531 1.00 0.00 C ATOM 1019 CG1 ILE A 66 10.830 9.010 8.445 1.00 0.00 C ATOM 1020 CG2 ILE A 66 13.037 8.015 9.050 1.00 0.00 C ATOM 1021 CD1 ILE A 66 11.466 10.375 8.198 1.00 0.00 C ATOM 0 H ILE A 66 10.913 6.737 7.731 1.00 0.00 H new ATOM 0 HA ILE A 66 11.589 6.294 10.418 1.00 0.00 H new ATOM 0 HB ILE A 66 11.623 8.850 10.445 1.00 0.00 H new ATOM 0 HG12 ILE A 66 10.825 8.430 7.522 1.00 0.00 H new ATOM 0 HG13 ILE A 66 9.791 9.134 8.749 1.00 0.00 H new ATOM 0 HG21 ILE A 66 13.519 8.971 8.846 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.595 7.485 9.822 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.019 7.416 8.139 1.00 0.00 H new ATOM 0 HD11 ILE A 66 10.908 10.902 7.424 1.00 0.00 H new ATOM 0 HD12 ILE A 66 11.447 10.957 9.119 1.00 0.00 H new ATOM 0 HD13 ILE A 66 12.498 10.242 7.874 1.00 0.00 H new ATOM 1033 N ALA A 67 8.587 7.576 9.933 1.00 0.00 N ATOM 1034 CA ALA A 67 7.310 7.825 10.590 1.00 0.00 C ATOM 1035 C ALA A 67 6.690 6.514 11.061 1.00 0.00 C ATOM 1036 O ALA A 67 6.202 6.412 12.187 1.00 0.00 O ATOM 1037 CB ALA A 67 6.362 8.538 9.628 1.00 0.00 C ATOM 0 H ALA A 67 8.595 7.768 8.931 1.00 0.00 H new ATOM 0 HA ALA A 67 7.480 8.460 11.459 1.00 0.00 H new ATOM 0 HB1 ALA A 67 5.409 8.721 10.125 1.00 0.00 H new ATOM 0 HB2 ALA A 67 6.800 9.488 9.322 1.00 0.00 H new ATOM 0 HB3 ALA A 67 6.199 7.914 8.749 1.00 0.00 H new ATOM 1043 N VAL A 68 6.717 5.515 10.195 1.00 0.00 N ATOM 1044 CA VAL A 68 6.162 4.209 10.518 1.00 0.00 C ATOM 1045 C VAL A 68 6.885 3.616 11.727 1.00 0.00 C ATOM 1046 O VAL A 68 6.254 3.047 12.632 1.00 0.00 O ATOM 1047 CB VAL A 68 6.307 3.268 9.298 1.00 0.00 C ATOM 1048 CG1 VAL A 68 6.158 1.806 9.732 1.00 0.00 C ATOM 1049 CG2 VAL A 68 5.223 3.587 8.256 1.00 0.00 C ATOM 0 H VAL A 68 7.118 5.583 9.260 1.00 0.00 H new ATOM 0 HA VAL A 68 5.105 4.319 10.762 1.00 0.00 H new ATOM 0 HB VAL A 68 7.295 3.421 8.864 1.00 0.00 H new ATOM 0 HG11 VAL A 68 6.262 1.156 8.863 1.00 0.00 H new ATOM 0 HG12 VAL A 68 6.930 1.563 10.462 1.00 0.00 H new ATOM 0 HG13 VAL A 68 5.175 1.658 10.180 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.333 2.920 7.401 1.00 0.00 H new ATOM 0 HG22 VAL A 68 4.238 3.447 8.701 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.329 4.620 7.926 1.00 0.00 H new ATOM 1059 N ALA A 69 8.202 3.750 11.752 1.00 0.00 N ATOM 1060 CA ALA A 69 8.977 3.223 12.856 1.00 0.00 C ATOM 1061 C ALA A 69 8.581 3.904 14.156 1.00 0.00 C ATOM 1062 O ALA A 69 8.699 3.323 15.236 1.00 0.00 O ATOM 1063 CB ALA A 69 10.468 3.437 12.586 1.00 0.00 C ATOM 0 H ALA A 69 8.749 4.215 11.027 1.00 0.00 H new ATOM 0 HA ALA A 69 8.777 2.156 12.950 1.00 0.00 H new ATOM 0 HB1 ALA A 69 11.049 3.040 13.418 1.00 0.00 H new ATOM 0 HB2 ALA A 69 10.749 2.921 11.668 1.00 0.00 H new ATOM 0 HB3 ALA A 69 10.669 4.503 12.479 1.00 0.00 H new ATOM 1069 N SER A 70 8.104 5.140 14.047 1.00 0.00 N ATOM 1070 CA SER A 70 7.685 5.889 15.223 1.00 0.00 C ATOM 1071 C SER A 70 6.390 5.316 15.788 1.00 0.00 C ATOM 1072 O SER A 70 6.171 5.330 16.999 1.00 0.00 O ATOM 1073 CB SER A 70 7.492 7.365 14.870 1.00 0.00 C ATOM 1074 OG SER A 70 8.655 7.844 14.211 1.00 0.00 O ATOM 0 H SER A 70 7.999 5.639 13.164 1.00 0.00 H new ATOM 0 HA SER A 70 8.465 5.805 15.980 1.00 0.00 H new ATOM 0 HB2 SER A 70 6.620 7.487 14.228 1.00 0.00 H new ATOM 0 HB3 SER A 70 7.306 7.946 15.773 1.00 0.00 H new ATOM 0 HG SER A 70 8.431 8.644 13.692 1.00 0.00 H new ATOM 1080 N LEU A 71 5.524 4.820 14.900 1.00 0.00 N ATOM 1081 CA LEU A 71 4.238 4.252 15.302 1.00 0.00 C ATOM 1082 C LEU A 71 4.227 2.755 15.026 1.00 0.00 C ATOM 1083 O LEU A 71 3.176 2.160 14.777 1.00 0.00 O ATOM 1084 CB LEU A 71 3.108 4.915 14.508 1.00 0.00 C ATOM 1085 CG LEU A 71 3.296 6.443 14.492 1.00 0.00 C ATOM 1086 CD1 LEU A 71 2.458 7.048 13.367 1.00 0.00 C ATOM 1087 CD2 LEU A 71 2.848 7.030 15.831 1.00 0.00 C ATOM 0 H LEU A 71 5.693 4.801 13.894 1.00 0.00 H new ATOM 0 HA LEU A 71 4.091 4.429 16.367 1.00 0.00 H new ATOM 0 HB2 LEU A 71 3.097 4.532 13.488 1.00 0.00 H new ATOM 0 HB3 LEU A 71 2.145 4.664 14.953 1.00 0.00 H new ATOM 0 HG LEU A 71 4.348 6.675 14.329 1.00 0.00 H new ATOM 0 HD11 LEU A 71 2.591 8.130 13.356 1.00 0.00 H new ATOM 0 HD12 LEU A 71 2.778 6.633 12.411 1.00 0.00 H new ATOM 0 HD13 LEU A 71 1.406 6.814 13.530 1.00 0.00 H new ATOM 0 HD21 LEU A 71 2.982 8.112 15.817 1.00 0.00 H new ATOM 0 HD22 LEU A 71 1.796 6.797 15.997 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.446 6.601 16.635 1.00 0.00 H new ATOM 1099 N THR A 72 5.403 2.155 15.090 1.00 0.00 N ATOM 1100 CA THR A 72 5.534 0.719 14.862 1.00 0.00 C ATOM 1101 C THR A 72 5.012 0.350 13.478 1.00 0.00 C ATOM 1102 O THR A 72 5.814 0.285 12.563 1.00 0.00 O ATOM 1103 CB THR A 72 4.746 -0.057 15.927 1.00 0.00 C ATOM 1104 OG1 THR A 72 5.049 0.466 17.215 1.00 0.00 O ATOM 1105 CG2 THR A 72 5.126 -1.539 15.877 1.00 0.00 C ATOM 1106 OXT THR A 72 3.817 0.138 13.356 1.00 0.00 O ATOM 0 H THR A 72 6.280 2.634 15.297 1.00 0.00 H new ATOM 0 HA THR A 72 6.590 0.455 14.927 1.00 0.00 H new ATOM 0 HB THR A 72 3.679 0.047 15.731 1.00 0.00 H new ATOM 0 HG1 THR A 72 4.545 -0.028 17.895 1.00 0.00 H new ATOM 0 HG21 THR A 72 4.564 -2.085 16.635 1.00 0.00 H new ATOM 0 HG22 THR A 72 4.892 -1.942 14.892 1.00 0.00 H new ATOM 0 HG23 THR A 72 6.193 -1.648 16.069 1.00 0.00 H new TER 1114 THR A 72