USER MOD reduce.3.24.130724 H: found=0, std=0, add=635, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 634 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 85 ASN : amide:sc= 0.733 K(o=0.72,f=-0.35) USER MOD Set 1.2: A 95 MET CE :methyl -175:sc= -0.0162 (180deg=-0.105) USER MOD Set 2.1: A 80 GLN : amide:sc= 1.75 K(o=3,f=0.33) USER MOD Set 2.2: A 102 THR OG1 : rot 116:sc= 1.27 USER MOD Set 3.1: A 30 THR OG1 : rot 180:sc= 1.43 USER MOD Set 3.2: A 63 TYR OH : rot 154:sc= 1.98 USER MOD Single : A 29 GLN : amide:sc= 0.468 K(o=0.47,f=-0.84) USER MOD Single : A 37 THR OG1 : rot 66:sc= 1.16 USER MOD Single : A 38 GLN : amide:sc= 0.368 K(o=0.37,f=-0.23) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 24:sc= 1.39 USER MOD Single : A 59 CYS SG : rot 34:sc= 0.378 USER MOD Single : A 62 MET CE :methyl -173:sc= 0 (180deg=-0.0686) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot -162:sc= 1.18 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 81 HIS : no HD1:sc= -0.0861 X(o=-0.086,f=0) USER MOD Single : A 82 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 83 MET CE :methyl 171:sc= 0 (180deg=-0.0808) USER MOD Single : A 86 GLN : amide:sc= 0.263 X(o=0.26,f=0) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 103 SER OG : rot 147:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 27 N GLN A 29 14.660 3.248 4.389 1.00 0.92 N ATOM 28 CA GLN A 29 14.303 2.201 3.412 1.00 0.68 C ATOM 29 C GLN A 29 14.771 0.782 3.756 1.00 0.56 C ATOM 30 O GLN A 29 15.914 0.580 4.175 1.00 0.82 O ATOM 31 CB GLN A 29 14.884 2.532 2.037 1.00 0.76 C ATOM 32 CG GLN A 29 13.935 3.469 1.306 1.00 0.93 C ATOM 33 CD GLN A 29 13.938 4.900 1.823 1.00 1.64 C ATOM 34 OE1 GLN A 29 14.927 5.405 2.348 1.00 2.32 O ATOM 35 NE2 GLN A 29 12.816 5.566 1.724 1.00 2.17 N ATOM 0 HA GLN A 29 13.213 2.200 3.427 1.00 0.68 H new ATOM 0 HB2 GLN A 29 15.863 2.998 2.145 1.00 0.76 H new ATOM 0 HB3 GLN A 29 15.028 1.618 1.460 1.00 0.76 H new ATOM 0 HG2 GLN A 29 14.197 3.478 0.248 1.00 0.93 H new ATOM 0 HG3 GLN A 29 12.923 3.071 1.381 1.00 0.93 H new ATOM 0 HE21 GLN A 29 12.003 5.133 1.285 1.00 2.17 H new ATOM 0 HE22 GLN A 29 12.754 6.518 2.085 1.00 2.17 H new ATOM 44 N THR A 30 13.938 -0.197 3.417 1.00 0.40 N ATOM 45 CA THR A 30 14.368 -1.563 3.069 1.00 0.41 C ATOM 46 C THR A 30 14.302 -1.743 1.550 1.00 0.49 C ATOM 47 O THR A 30 13.703 -0.926 0.853 1.00 0.59 O ATOM 48 CB THR A 30 13.501 -2.634 3.741 1.00 0.41 C ATOM 49 OG1 THR A 30 12.176 -2.485 3.299 1.00 0.44 O ATOM 50 CG2 THR A 30 13.542 -2.555 5.265 1.00 0.48 C ATOM 0 H THR A 30 12.927 -0.070 3.373 1.00 0.40 H new ATOM 0 HA THR A 30 15.389 -1.689 3.429 1.00 0.41 H new ATOM 0 HB THR A 30 13.900 -3.609 3.462 1.00 0.41 H new ATOM 0 HG1 THR A 30 11.612 -3.168 3.719 1.00 0.44 H new ATOM 0 HG21 THR A 30 12.910 -3.337 5.687 1.00 0.48 H new ATOM 0 HG22 THR A 30 14.567 -2.692 5.609 1.00 0.48 H new ATOM 0 HG23 THR A 30 13.178 -1.580 5.589 1.00 0.48 H new ATOM 58 N GLU A 31 14.840 -2.837 1.011 1.00 0.60 N ATOM 59 CA GLU A 31 14.614 -3.196 -0.399 1.00 0.68 C ATOM 60 C GLU A 31 13.170 -3.669 -0.668 1.00 0.48 C ATOM 61 O GLU A 31 12.686 -3.545 -1.799 1.00 0.45 O ATOM 62 CB GLU A 31 15.671 -4.224 -0.828 1.00 1.03 C ATOM 63 CG GLU A 31 16.960 -3.484 -1.221 1.00 1.51 C ATOM 64 CD GLU A 31 18.123 -4.430 -1.522 1.00 1.97 C ATOM 65 OE1 GLU A 31 19.045 -4.546 -0.677 1.00 2.90 O ATOM 66 OE2 GLU A 31 18.169 -5.026 -2.624 1.00 2.68 O ATOM 0 H GLU A 31 15.433 -3.491 1.522 1.00 0.60 H new ATOM 0 HA GLU A 31 14.729 -2.303 -1.014 1.00 0.68 H new ATOM 0 HB2 GLU A 31 15.870 -4.921 -0.014 1.00 1.03 H new ATOM 0 HB3 GLU A 31 15.304 -4.813 -1.669 1.00 1.03 H new ATOM 0 HG2 GLU A 31 16.765 -2.866 -2.098 1.00 1.51 H new ATOM 0 HG3 GLU A 31 17.246 -2.810 -0.413 1.00 1.51 H new ATOM 73 N GLY A 32 12.462 -4.123 0.374 1.00 0.44 N ATOM 74 CA GLY A 32 11.024 -4.400 0.370 1.00 0.36 C ATOM 75 C GLY A 32 10.168 -3.148 0.169 1.00 0.27 C ATOM 76 O GLY A 32 9.241 -3.179 -0.634 1.00 0.27 O ATOM 0 H GLY A 32 12.895 -4.314 1.278 1.00 0.44 H new ATOM 0 HA2 GLY A 32 10.801 -5.115 -0.422 1.00 0.36 H new ATOM 0 HA3 GLY A 32 10.749 -4.872 1.313 1.00 0.36 H new ATOM 80 N GLU A 33 10.517 -2.027 0.812 1.00 0.23 N ATOM 81 CA GLU A 33 9.911 -0.705 0.621 1.00 0.22 C ATOM 82 C GLU A 33 9.786 -0.346 -0.871 1.00 0.22 C ATOM 83 O GLU A 33 8.707 -0.005 -1.365 1.00 0.24 O ATOM 84 CB GLU A 33 10.817 0.297 1.376 1.00 0.24 C ATOM 85 CG GLU A 33 10.119 1.489 2.015 1.00 0.26 C ATOM 86 CD GLU A 33 10.123 2.761 1.145 1.00 0.31 C ATOM 87 OE1 GLU A 33 10.566 3.826 1.644 1.00 1.15 O ATOM 88 OE2 GLU A 33 9.741 2.722 -0.045 1.00 1.27 O ATOM 0 H GLU A 33 11.261 -2.017 1.509 1.00 0.23 H new ATOM 0 HA GLU A 33 8.893 -0.682 1.010 1.00 0.22 H new ATOM 0 HB2 GLU A 33 11.351 -0.245 2.156 1.00 0.24 H new ATOM 0 HB3 GLU A 33 11.566 0.673 0.679 1.00 0.24 H new ATOM 0 HG2 GLU A 33 9.087 1.216 2.236 1.00 0.26 H new ATOM 0 HG3 GLU A 33 10.601 1.711 2.967 1.00 0.26 H new ATOM 95 N LEU A 34 10.877 -0.543 -1.616 1.00 0.25 N ATOM 96 CA LEU A 34 10.994 -0.248 -3.042 1.00 0.28 C ATOM 97 C LEU A 34 10.129 -1.187 -3.879 1.00 0.29 C ATOM 98 O LEU A 34 9.342 -0.727 -4.706 1.00 0.30 O ATOM 99 CB LEU A 34 12.461 -0.397 -3.482 1.00 0.34 C ATOM 100 CG LEU A 34 13.519 0.127 -2.504 1.00 0.31 C ATOM 101 CD1 LEU A 34 14.918 -0.047 -3.089 1.00 0.38 C ATOM 102 CD2 LEU A 34 13.299 1.596 -2.150 1.00 0.33 C ATOM 0 H LEU A 34 11.736 -0.928 -1.224 1.00 0.25 H new ATOM 0 HA LEU A 34 10.651 0.774 -3.201 1.00 0.28 H new ATOM 0 HB2 LEU A 34 12.658 -1.453 -3.666 1.00 0.34 H new ATOM 0 HB3 LEU A 34 12.587 0.121 -4.433 1.00 0.34 H new ATOM 0 HG LEU A 34 13.424 -0.459 -1.590 1.00 0.31 H new ATOM 0 HD11 LEU A 34 15.657 0.330 -2.382 1.00 0.38 H new ATOM 0 HD12 LEU A 34 15.104 -1.104 -3.279 1.00 0.38 H new ATOM 0 HD13 LEU A 34 14.993 0.509 -4.024 1.00 0.38 H new ATOM 0 HD21 LEU A 34 14.073 1.923 -1.455 1.00 0.33 H new ATOM 0 HD22 LEU A 34 13.347 2.200 -3.056 1.00 0.33 H new ATOM 0 HD23 LEU A 34 12.320 1.716 -1.686 1.00 0.33 H new ATOM 114 N ARG A 35 10.265 -2.498 -3.638 1.00 0.29 N ATOM 115 CA ARG A 35 9.552 -3.585 -4.327 1.00 0.33 C ATOM 116 C ARG A 35 8.047 -3.424 -4.194 1.00 0.28 C ATOM 117 O ARG A 35 7.326 -3.448 -5.188 1.00 0.31 O ATOM 118 CB ARG A 35 10.009 -4.918 -3.709 1.00 0.40 C ATOM 119 CG ARG A 35 9.224 -6.150 -4.204 1.00 0.44 C ATOM 120 CD ARG A 35 10.148 -7.100 -4.981 1.00 0.67 C ATOM 121 NE ARG A 35 9.581 -8.446 -5.169 1.00 2.03 N ATOM 122 CZ ARG A 35 9.944 -9.549 -4.546 1.00 2.85 C ATOM 123 NH1 ARG A 35 10.762 -9.573 -3.533 1.00 3.26 N ATOM 124 NH2 ARG A 35 9.475 -10.685 -4.954 1.00 4.32 N ATOM 0 H ARG A 35 10.905 -2.847 -2.924 1.00 0.29 H new ATOM 0 HA ARG A 35 9.784 -3.561 -5.392 1.00 0.33 H new ATOM 0 HB2 ARG A 35 11.067 -5.063 -3.929 1.00 0.40 H new ATOM 0 HB3 ARG A 35 9.915 -4.853 -2.625 1.00 0.40 H new ATOM 0 HG2 ARG A 35 8.785 -6.674 -3.355 1.00 0.44 H new ATOM 0 HG3 ARG A 35 8.400 -5.831 -4.843 1.00 0.44 H new ATOM 0 HD2 ARG A 35 10.365 -6.666 -5.957 1.00 0.67 H new ATOM 0 HD3 ARG A 35 11.097 -7.185 -4.452 1.00 0.67 H new ATOM 0 HE ARG A 35 8.829 -8.534 -5.853 1.00 2.03 H new ATOM 0 HH11 ARG A 35 11.161 -8.704 -3.179 1.00 3.26 H new ATOM 0 HH12 ARG A 35 11.004 -10.461 -3.094 1.00 3.26 H new ATOM 0 HH21 ARG A 35 8.834 -10.717 -5.747 1.00 4.32 H new ATOM 0 HH22 ARG A 35 9.746 -11.548 -4.482 1.00 4.32 H new ATOM 138 N VAL A 36 7.588 -3.214 -2.965 1.00 0.25 N ATOM 139 CA VAL A 36 6.182 -2.970 -2.664 1.00 0.24 C ATOM 140 C VAL A 36 5.749 -1.706 -3.400 1.00 0.24 C ATOM 141 O VAL A 36 4.750 -1.742 -4.118 1.00 0.26 O ATOM 142 CB VAL A 36 5.957 -2.829 -1.142 1.00 0.25 C ATOM 143 CG1 VAL A 36 4.586 -2.226 -0.805 1.00 0.25 C ATOM 144 CG2 VAL A 36 6.078 -4.198 -0.460 1.00 0.26 C ATOM 0 H VAL A 36 8.189 -3.208 -2.141 1.00 0.25 H new ATOM 0 HA VAL A 36 5.581 -3.816 -2.997 1.00 0.24 H new ATOM 0 HB VAL A 36 6.726 -2.150 -0.773 1.00 0.25 H new ATOM 0 HG11 VAL A 36 4.479 -2.149 0.277 1.00 0.25 H new ATOM 0 HG12 VAL A 36 4.506 -1.234 -1.250 1.00 0.25 H new ATOM 0 HG13 VAL A 36 3.799 -2.867 -1.203 1.00 0.25 H new ATOM 0 HG21 VAL A 36 5.918 -4.086 0.612 1.00 0.26 H new ATOM 0 HG22 VAL A 36 5.330 -4.876 -0.870 1.00 0.26 H new ATOM 0 HG23 VAL A 36 7.073 -4.606 -0.637 1.00 0.26 H new ATOM 154 N THR A 37 6.537 -0.621 -3.316 1.00 0.24 N ATOM 155 CA THR A 37 6.209 0.627 -4.013 1.00 0.27 C ATOM 156 C THR A 37 6.052 0.432 -5.522 1.00 0.29 C ATOM 157 O THR A 37 5.142 1.004 -6.117 1.00 0.32 O ATOM 158 CB THR A 37 7.226 1.743 -3.721 1.00 0.32 C ATOM 159 OG1 THR A 37 7.329 2.023 -2.354 1.00 0.36 O ATOM 160 CG2 THR A 37 6.891 3.074 -4.390 1.00 0.43 C ATOM 0 H THR A 37 7.401 -0.586 -2.774 1.00 0.24 H new ATOM 0 HA THR A 37 5.243 0.939 -3.616 1.00 0.27 H new ATOM 0 HB THR A 37 8.157 1.344 -4.124 1.00 0.32 H new ATOM 0 HG1 THR A 37 7.702 1.246 -1.888 1.00 0.36 H new ATOM 0 HG21 THR A 37 7.654 3.810 -4.137 1.00 0.43 H new ATOM 0 HG22 THR A 37 6.860 2.940 -5.471 1.00 0.43 H new ATOM 0 HG23 THR A 37 5.920 3.423 -4.040 1.00 0.43 H new ATOM 168 N GLN A 38 6.867 -0.420 -6.144 1.00 0.31 N ATOM 169 CA GLN A 38 6.806 -0.681 -7.583 1.00 0.35 C ATOM 170 C GLN A 38 5.495 -1.337 -8.021 1.00 0.37 C ATOM 171 O GLN A 38 4.937 -0.938 -9.047 1.00 0.46 O ATOM 172 CB GLN A 38 7.982 -1.565 -8.025 1.00 0.41 C ATOM 173 CG GLN A 38 9.387 -0.941 -7.944 1.00 0.52 C ATOM 174 CD GLN A 38 9.391 0.583 -7.994 1.00 0.97 C ATOM 175 OE1 GLN A 38 9.239 1.200 -9.043 1.00 2.08 O ATOM 176 NE2 GLN A 38 9.497 1.245 -6.867 1.00 0.80 N ATOM 0 H GLN A 38 7.592 -0.951 -5.662 1.00 0.31 H new ATOM 0 HA GLN A 38 6.865 0.294 -8.066 1.00 0.35 H new ATOM 0 HB2 GLN A 38 7.976 -2.469 -7.416 1.00 0.41 H new ATOM 0 HB3 GLN A 38 7.806 -1.874 -9.055 1.00 0.41 H new ATOM 0 HG2 GLN A 38 9.865 -1.265 -7.020 1.00 0.52 H new ATOM 0 HG3 GLN A 38 9.991 -1.323 -8.767 1.00 0.52 H new ATOM 0 HE21 GLN A 38 9.624 0.741 -5.989 1.00 0.80 H new ATOM 0 HE22 GLN A 38 9.453 2.264 -6.868 1.00 0.80 H new ATOM 185 N ILE A 39 4.986 -2.306 -7.253 1.00 0.31 N ATOM 186 CA ILE A 39 3.706 -2.961 -7.571 1.00 0.33 C ATOM 187 C ILE A 39 2.529 -2.046 -7.212 1.00 0.31 C ATOM 188 O ILE A 39 1.514 -2.042 -7.907 1.00 0.34 O ATOM 189 CB ILE A 39 3.591 -4.360 -6.925 1.00 0.35 C ATOM 190 CG1 ILE A 39 4.832 -5.219 -7.254 1.00 0.37 C ATOM 191 CG2 ILE A 39 2.307 -5.043 -7.437 1.00 0.42 C ATOM 192 CD1 ILE A 39 4.766 -6.644 -6.703 1.00 0.65 C ATOM 0 H ILE A 39 5.437 -2.656 -6.408 1.00 0.31 H new ATOM 0 HA ILE A 39 3.672 -3.130 -8.647 1.00 0.33 H new ATOM 0 HB ILE A 39 3.540 -4.255 -5.841 1.00 0.35 H new ATOM 0 HG12 ILE A 39 4.953 -5.264 -8.336 1.00 0.37 H new ATOM 0 HG13 ILE A 39 5.718 -4.727 -6.854 1.00 0.37 H new ATOM 0 HG21 ILE A 39 2.216 -6.032 -6.987 1.00 0.42 H new ATOM 0 HG22 ILE A 39 1.441 -4.440 -7.165 1.00 0.42 H new ATOM 0 HG23 ILE A 39 2.355 -5.141 -8.522 1.00 0.42 H new ATOM 0 HD11 ILE A 39 5.674 -7.182 -6.976 1.00 0.65 H new ATOM 0 HD12 ILE A 39 4.677 -6.610 -5.617 1.00 0.65 H new ATOM 0 HD13 ILE A 39 3.900 -7.156 -7.122 1.00 0.65 H new ATOM 204 N LEU A 40 2.672 -1.182 -6.202 1.00 0.28 N ATOM 205 CA LEU A 40 1.677 -0.139 -5.933 1.00 0.28 C ATOM 206 C LEU A 40 1.430 0.800 -7.128 1.00 0.30 C ATOM 207 O LEU A 40 0.277 1.119 -7.407 1.00 0.33 O ATOM 208 CB LEU A 40 2.072 0.659 -4.683 1.00 0.30 C ATOM 209 CG LEU A 40 1.891 -0.103 -3.358 1.00 0.30 C ATOM 210 CD1 LEU A 40 2.133 0.878 -2.216 1.00 0.40 C ATOM 211 CD2 LEU A 40 0.518 -0.754 -3.177 1.00 0.29 C ATOM 0 H LEU A 40 3.464 -1.184 -5.559 1.00 0.28 H new ATOM 0 HA LEU A 40 0.731 -0.650 -5.756 1.00 0.28 H new ATOM 0 HB2 LEU A 40 3.115 0.961 -4.775 1.00 0.30 H new ATOM 0 HB3 LEU A 40 1.478 1.572 -4.647 1.00 0.30 H new ATOM 0 HG LEU A 40 2.607 -0.925 -3.365 1.00 0.30 H new ATOM 0 HD11 LEU A 40 2.011 0.364 -1.263 1.00 0.40 H new ATOM 0 HD12 LEU A 40 3.145 1.276 -2.287 1.00 0.40 H new ATOM 0 HD13 LEU A 40 1.416 1.696 -2.281 1.00 0.40 H new ATOM 0 HD21 LEU A 40 0.483 -1.268 -2.216 1.00 0.29 H new ATOM 0 HD22 LEU A 40 -0.255 0.014 -3.207 1.00 0.29 H new ATOM 0 HD23 LEU A 40 0.347 -1.472 -3.979 1.00 0.29 H new ATOM 223 N LYS A 41 2.472 1.181 -7.880 1.00 0.31 N ATOM 224 CA LYS A 41 2.343 2.037 -9.086 1.00 0.35 C ATOM 225 C LYS A 41 1.553 1.391 -10.223 1.00 0.37 C ATOM 226 O LYS A 41 1.115 2.078 -11.143 1.00 0.43 O ATOM 227 CB LYS A 41 3.698 2.520 -9.623 1.00 0.41 C ATOM 228 CG LYS A 41 4.520 3.105 -8.482 1.00 0.50 C ATOM 229 CD LYS A 41 5.444 4.268 -8.857 1.00 0.76 C ATOM 230 CE LYS A 41 6.281 4.608 -7.618 1.00 1.02 C ATOM 231 NZ LYS A 41 7.147 5.789 -7.825 1.00 1.45 N ATOM 0 H LYS A 41 3.433 0.908 -7.676 1.00 0.31 H new ATOM 0 HA LYS A 41 1.775 2.897 -8.732 1.00 0.35 H new ATOM 0 HB2 LYS A 41 4.235 1.691 -10.083 1.00 0.41 H new ATOM 0 HB3 LYS A 41 3.547 3.271 -10.398 1.00 0.41 H new ATOM 0 HG2 LYS A 41 3.837 3.444 -7.703 1.00 0.50 H new ATOM 0 HG3 LYS A 41 5.126 2.309 -8.050 1.00 0.50 H new ATOM 0 HD2 LYS A 41 6.089 3.992 -9.692 1.00 0.76 H new ATOM 0 HD3 LYS A 41 4.862 5.133 -9.176 1.00 0.76 H new ATOM 0 HE2 LYS A 41 5.616 4.793 -6.774 1.00 1.02 H new ATOM 0 HE3 LYS A 41 6.899 3.750 -7.355 1.00 1.02 H new ATOM 0 HZ1 LYS A 41 7.691 5.976 -6.959 1.00 1.45 H new ATOM 0 HZ2 LYS A 41 7.801 5.606 -8.612 1.00 1.45 H new ATOM 0 HZ3 LYS A 41 6.558 6.616 -8.050 1.00 1.45 H new ATOM 245 N GLU A 42 1.397 0.073 -10.179 1.00 0.41 N ATOM 246 CA GLU A 42 0.746 -0.749 -11.155 1.00 0.44 C ATOM 247 C GLU A 42 -0.634 -1.222 -10.742 1.00 0.43 C ATOM 248 O GLU A 42 -1.523 -1.279 -11.592 1.00 0.50 O ATOM 249 CB GLU A 42 1.643 -1.942 -11.299 1.00 0.42 C ATOM 250 CG GLU A 42 2.892 -1.702 -12.118 1.00 0.55 C ATOM 251 CD GLU A 42 3.828 -2.908 -12.274 1.00 0.92 C ATOM 252 OE1 GLU A 42 3.346 -4.055 -12.451 1.00 1.85 O ATOM 253 OE2 GLU A 42 5.064 -2.687 -12.339 1.00 1.86 O ATOM 0 H GLU A 42 1.754 -0.476 -9.397 1.00 0.41 H new ATOM 0 HA GLU A 42 0.594 -0.179 -12.071 1.00 0.44 H new ATOM 0 HB2 GLU A 42 1.937 -2.280 -10.305 1.00 0.42 H new ATOM 0 HB3 GLU A 42 1.076 -2.752 -11.757 1.00 0.42 H new ATOM 0 HG2 GLU A 42 2.594 -1.366 -13.111 1.00 0.55 H new ATOM 0 HG3 GLU A 42 3.453 -0.887 -11.661 1.00 0.55 H new ATOM 260 N LYS A 43 -0.853 -1.511 -9.452 1.00 0.38 N ATOM 261 CA LYS A 43 -2.212 -1.708 -8.982 1.00 0.40 C ATOM 262 C LYS A 43 -2.972 -0.386 -8.874 1.00 0.41 C ATOM 263 O LYS A 43 -4.202 -0.405 -8.961 1.00 0.49 O ATOM 264 CB LYS A 43 -2.292 -2.491 -7.670 1.00 0.39 C ATOM 265 CG LYS A 43 -1.643 -3.869 -7.635 1.00 0.43 C ATOM 266 CD LYS A 43 -2.235 -4.837 -8.654 1.00 0.62 C ATOM 267 CE LYS A 43 -1.465 -6.164 -8.630 1.00 0.89 C ATOM 268 NZ LYS A 43 -1.854 -7.030 -9.764 1.00 1.20 N ATOM 0 H LYS A 43 -0.126 -1.609 -8.743 1.00 0.38 H new ATOM 0 HA LYS A 43 -2.698 -2.322 -9.741 1.00 0.40 H new ATOM 0 HB2 LYS A 43 -1.837 -1.884 -6.887 1.00 0.39 H new ATOM 0 HB3 LYS A 43 -3.344 -2.608 -7.411 1.00 0.39 H new ATOM 0 HG2 LYS A 43 -0.574 -3.765 -7.821 1.00 0.43 H new ATOM 0 HG3 LYS A 43 -1.754 -4.291 -6.636 1.00 0.43 H new ATOM 0 HD2 LYS A 43 -3.287 -5.014 -8.430 1.00 0.62 H new ATOM 0 HD3 LYS A 43 -2.190 -4.400 -9.651 1.00 0.62 H new ATOM 0 HE2 LYS A 43 -0.394 -5.966 -8.671 1.00 0.89 H new ATOM 0 HE3 LYS A 43 -1.658 -6.682 -7.691 1.00 0.89 H new ATOM 0 HZ1 LYS A 43 -1.317 -7.920 -9.721 1.00 1.20 H new ATOM 0 HZ2 LYS A 43 -2.872 -7.237 -9.710 1.00 1.20 H new ATOM 0 HZ3 LYS A 43 -1.647 -6.543 -10.659 1.00 1.20 H new ATOM 282 N PHE A 44 -2.255 0.739 -8.735 1.00 0.37 N ATOM 283 CA PHE A 44 -2.846 2.071 -8.593 1.00 0.39 C ATOM 284 C PHE A 44 -2.269 3.212 -9.465 1.00 0.43 C ATOM 285 O PHE A 44 -1.991 4.298 -8.960 1.00 0.44 O ATOM 286 CB PHE A 44 -2.902 2.434 -7.090 1.00 0.35 C ATOM 287 CG PHE A 44 -3.495 1.364 -6.191 1.00 0.34 C ATOM 288 CD1 PHE A 44 -2.677 0.477 -5.459 1.00 2.05 C ATOM 289 CD2 PHE A 44 -4.891 1.230 -6.131 1.00 2.03 C ATOM 290 CE1 PHE A 44 -3.251 -0.562 -4.705 1.00 2.07 C ATOM 291 CE2 PHE A 44 -5.466 0.197 -5.375 1.00 2.01 C ATOM 292 CZ PHE A 44 -4.647 -0.702 -4.672 1.00 0.34 C ATOM 0 H PHE A 44 -1.235 0.746 -8.718 1.00 0.37 H new ATOM 0 HA PHE A 44 -3.848 1.987 -9.014 1.00 0.39 H new ATOM 0 HB2 PHE A 44 -1.891 2.655 -6.748 1.00 0.35 H new ATOM 0 HB3 PHE A 44 -3.485 3.348 -6.974 1.00 0.35 H new ATOM 0 HD1 PHE A 44 -1.604 0.597 -5.478 1.00 2.05 H new ATOM 0 HD2 PHE A 44 -5.523 1.922 -6.667 1.00 2.03 H new ATOM 0 HE1 PHE A 44 -2.622 -1.247 -4.156 1.00 2.07 H new ATOM 0 HE2 PHE A 44 -6.540 0.093 -5.334 1.00 2.01 H new ATOM 0 HZ PHE A 44 -5.094 -1.504 -4.104 1.00 0.34 H new ATOM 302 N PRO A 45 -2.144 3.049 -10.793 1.00 0.48 N ATOM 303 CA PRO A 45 -1.716 4.112 -11.712 1.00 0.57 C ATOM 304 C PRO A 45 -2.685 5.293 -11.806 1.00 0.61 C ATOM 305 O PRO A 45 -2.247 6.419 -12.075 1.00 0.76 O ATOM 306 CB PRO A 45 -1.519 3.421 -13.065 1.00 0.62 C ATOM 307 CG PRO A 45 -2.420 2.189 -12.983 1.00 0.58 C ATOM 308 CD PRO A 45 -2.330 1.811 -11.514 1.00 0.51 C ATOM 0 HA PRO A 45 -0.800 4.576 -11.345 1.00 0.57 H new ATOM 0 HB2 PRO A 45 -1.806 4.071 -13.891 1.00 0.62 H new ATOM 0 HB3 PRO A 45 -0.477 3.144 -13.224 1.00 0.62 H new ATOM 0 HG2 PRO A 45 -3.444 2.415 -13.282 1.00 0.58 H new ATOM 0 HG3 PRO A 45 -2.069 1.386 -13.631 1.00 0.58 H new ATOM 0 HD2 PRO A 45 -3.236 1.301 -11.186 1.00 0.51 H new ATOM 0 HD3 PRO A 45 -1.499 1.128 -11.337 1.00 0.51 H new ATOM 316 N ARG A 46 -3.977 5.094 -11.512 1.00 0.56 N ATOM 317 CA ARG A 46 -4.967 6.174 -11.438 1.00 0.64 C ATOM 318 C ARG A 46 -4.878 7.003 -10.146 1.00 0.59 C ATOM 319 O ARG A 46 -5.622 7.975 -9.989 1.00 0.80 O ATOM 320 CB ARG A 46 -6.379 5.615 -11.653 1.00 0.75 C ATOM 321 CG ARG A 46 -6.596 4.820 -12.953 1.00 0.90 C ATOM 322 CD ARG A 46 -6.697 5.661 -14.234 1.00 1.60 C ATOM 323 NE ARG A 46 -5.424 6.283 -14.639 1.00 2.98 N ATOM 324 CZ ARG A 46 -4.370 5.688 -15.173 1.00 4.03 C ATOM 325 NH1 ARG A 46 -4.355 4.436 -15.511 1.00 4.31 N ATOM 326 NH2 ARG A 46 -3.285 6.372 -15.364 1.00 5.76 N ATOM 0 H ARG A 46 -4.366 4.171 -11.318 1.00 0.56 H new ATOM 0 HA ARG A 46 -4.734 6.870 -12.244 1.00 0.64 H new ATOM 0 HB2 ARG A 46 -6.626 4.970 -10.810 1.00 0.75 H new ATOM 0 HB3 ARG A 46 -7.084 6.446 -11.636 1.00 0.75 H new ATOM 0 HG2 ARG A 46 -5.774 4.113 -13.067 1.00 0.90 H new ATOM 0 HG3 ARG A 46 -7.509 4.234 -12.851 1.00 0.90 H new ATOM 0 HD2 ARG A 46 -7.056 5.028 -15.046 1.00 1.60 H new ATOM 0 HD3 ARG A 46 -7.442 6.443 -14.086 1.00 1.60 H new ATOM 0 HE ARG A 46 -5.347 7.289 -14.490 1.00 2.98 H new ATOM 0 HH11 ARG A 46 -5.184 3.859 -15.369 1.00 4.31 H new ATOM 0 HH12 ARG A 46 -3.514 4.028 -15.919 1.00 4.31 H new ATOM 0 HH21 ARG A 46 -3.251 7.358 -15.103 1.00 5.76 H new ATOM 0 HH22 ARG A 46 -2.466 5.924 -15.775 1.00 5.76 H new ATOM 340 N ALA A 47 -3.958 6.656 -9.244 1.00 0.37 N ATOM 341 CA ALA A 47 -3.724 7.368 -7.997 1.00 0.28 C ATOM 342 C ALA A 47 -3.243 8.818 -8.153 1.00 0.26 C ATOM 343 O ALA A 47 -2.573 9.178 -9.129 1.00 0.45 O ATOM 344 CB ALA A 47 -2.753 6.567 -7.132 1.00 0.32 C ATOM 0 H ALA A 47 -3.343 5.852 -9.368 1.00 0.37 H new ATOM 0 HA ALA A 47 -4.697 7.454 -7.513 1.00 0.28 H new ATOM 0 HB1 ALA A 47 -2.576 7.098 -6.197 1.00 0.32 H new ATOM 0 HB2 ALA A 47 -3.180 5.587 -6.918 1.00 0.32 H new ATOM 0 HB3 ALA A 47 -1.809 6.443 -7.663 1.00 0.32 H new ATOM 350 N THR A 48 -3.527 9.619 -7.124 1.00 0.29 N ATOM 351 CA THR A 48 -2.925 10.949 -6.893 1.00 0.38 C ATOM 352 C THR A 48 -1.936 10.952 -5.720 1.00 0.43 C ATOM 353 O THR A 48 -0.957 11.707 -5.760 1.00 0.68 O ATOM 354 CB THR A 48 -3.986 12.031 -6.690 1.00 0.51 C ATOM 355 OG1 THR A 48 -4.820 11.698 -5.610 1.00 0.55 O ATOM 356 CG2 THR A 48 -4.868 12.235 -7.921 1.00 0.65 C ATOM 0 H THR A 48 -4.201 9.360 -6.403 1.00 0.29 H new ATOM 0 HA THR A 48 -2.366 11.182 -7.800 1.00 0.38 H new ATOM 0 HB THR A 48 -3.442 12.956 -6.497 1.00 0.51 H new ATOM 0 HG1 THR A 48 -5.494 12.399 -5.489 1.00 0.55 H new ATOM 0 HG21 THR A 48 -5.602 13.015 -7.718 1.00 0.65 H new ATOM 0 HG22 THR A 48 -4.248 12.532 -8.767 1.00 0.65 H new ATOM 0 HG23 THR A 48 -5.384 11.304 -8.157 1.00 0.65 H new ATOM 364 N ALA A 49 -2.107 10.067 -4.728 1.00 0.34 N ATOM 365 CA ALA A 49 -1.066 9.724 -3.754 1.00 0.37 C ATOM 366 C ALA A 49 -0.685 8.238 -3.850 1.00 0.29 C ATOM 367 O ALA A 49 -1.572 7.388 -3.888 1.00 0.28 O ATOM 368 CB ALA A 49 -1.543 10.098 -2.343 1.00 0.43 C ATOM 0 H ALA A 49 -2.982 9.565 -4.579 1.00 0.34 H new ATOM 0 HA ALA A 49 -0.165 10.295 -3.978 1.00 0.37 H new ATOM 0 HB1 ALA A 49 -0.770 9.843 -1.618 1.00 0.43 H new ATOM 0 HB2 ALA A 49 -1.744 11.168 -2.299 1.00 0.43 H new ATOM 0 HB3 ALA A 49 -2.455 9.548 -2.109 1.00 0.43 H new ATOM 374 N ILE A 50 0.619 7.937 -3.862 1.00 0.26 N ATOM 375 CA ILE A 50 1.197 6.586 -3.737 1.00 0.23 C ATOM 376 C ILE A 50 2.600 6.679 -3.127 1.00 0.26 C ATOM 377 O ILE A 50 3.579 6.984 -3.811 1.00 0.42 O ATOM 378 CB ILE A 50 1.256 5.814 -5.092 1.00 0.26 C ATOM 379 CG1 ILE A 50 1.411 6.737 -6.328 1.00 0.35 C ATOM 380 CG2 ILE A 50 0.052 4.872 -5.231 1.00 0.25 C ATOM 381 CD1 ILE A 50 1.700 5.998 -7.641 1.00 0.53 C ATOM 0 H ILE A 50 1.334 8.657 -3.963 1.00 0.26 H new ATOM 0 HA ILE A 50 0.536 6.018 -3.083 1.00 0.23 H new ATOM 0 HB ILE A 50 2.166 5.214 -5.067 1.00 0.26 H new ATOM 0 HG12 ILE A 50 0.498 7.320 -6.447 1.00 0.35 H new ATOM 0 HG13 ILE A 50 2.218 7.444 -6.139 1.00 0.35 H new ATOM 0 HG21 ILE A 50 0.112 4.343 -6.182 1.00 0.25 H new ATOM 0 HG22 ILE A 50 0.058 4.151 -4.414 1.00 0.25 H new ATOM 0 HG23 ILE A 50 -0.870 5.452 -5.196 1.00 0.25 H new ATOM 0 HD11 ILE A 50 1.793 6.720 -8.452 1.00 0.53 H new ATOM 0 HD12 ILE A 50 2.630 5.437 -7.546 1.00 0.53 H new ATOM 0 HD13 ILE A 50 0.883 5.311 -7.859 1.00 0.53 H new ATOM 393 N LYS A 51 2.700 6.422 -1.820 1.00 0.21 N ATOM 394 CA LYS A 51 3.937 6.524 -1.027 1.00 0.30 C ATOM 395 C LYS A 51 3.984 5.475 0.095 1.00 0.33 C ATOM 396 O LYS A 51 2.936 5.060 0.593 1.00 0.35 O ATOM 397 CB LYS A 51 4.109 7.973 -0.548 1.00 0.41 C ATOM 398 CG LYS A 51 2.948 8.509 0.305 1.00 0.50 C ATOM 399 CD LYS A 51 2.847 10.037 0.240 1.00 0.64 C ATOM 400 CE LYS A 51 2.229 10.517 -1.086 1.00 0.74 C ATOM 401 NZ LYS A 51 1.842 11.952 -1.030 1.00 1.15 N ATOM 0 H LYS A 51 1.898 6.127 -1.263 1.00 0.21 H new ATOM 0 HA LYS A 51 4.799 6.287 -1.650 1.00 0.30 H new ATOM 0 HB2 LYS A 51 5.030 8.043 0.031 1.00 0.41 H new ATOM 0 HB3 LYS A 51 4.230 8.617 -1.419 1.00 0.41 H new ATOM 0 HG2 LYS A 51 2.012 8.069 -0.039 1.00 0.50 H new ATOM 0 HG3 LYS A 51 3.085 8.198 1.341 1.00 0.50 H new ATOM 0 HD2 LYS A 51 2.243 10.396 1.073 1.00 0.64 H new ATOM 0 HD3 LYS A 51 3.840 10.471 0.356 1.00 0.64 H new ATOM 0 HE2 LYS A 51 2.943 10.365 -1.895 1.00 0.74 H new ATOM 0 HE3 LYS A 51 1.352 9.913 -1.317 1.00 0.74 H new ATOM 0 HZ1 LYS A 51 1.430 12.236 -1.942 1.00 1.15 H new ATOM 0 HZ2 LYS A 51 1.142 12.093 -0.274 1.00 1.15 H new ATOM 0 HZ3 LYS A 51 2.683 12.531 -0.835 1.00 1.15 H new ATOM 415 N VAL A 52 5.192 5.027 0.447 1.00 0.32 N ATOM 416 CA VAL A 52 5.467 3.915 1.383 1.00 0.29 C ATOM 417 C VAL A 52 6.558 4.318 2.377 1.00 0.25 C ATOM 418 O VAL A 52 7.415 5.139 2.041 1.00 0.35 O ATOM 419 CB VAL A 52 5.878 2.625 0.616 1.00 0.31 C ATOM 420 CG1 VAL A 52 5.952 1.374 1.505 1.00 0.32 C ATOM 421 CG2 VAL A 52 4.942 2.292 -0.562 1.00 0.39 C ATOM 0 H VAL A 52 6.047 5.442 0.076 1.00 0.32 H new ATOM 0 HA VAL A 52 4.551 3.700 1.934 1.00 0.29 H new ATOM 0 HB VAL A 52 6.874 2.868 0.245 1.00 0.31 H new ATOM 0 HG11 VAL A 52 6.244 0.515 0.901 1.00 0.32 H new ATOM 0 HG12 VAL A 52 6.688 1.531 2.293 1.00 0.32 H new ATOM 0 HG13 VAL A 52 4.976 1.187 1.953 1.00 0.32 H new ATOM 0 HG21 VAL A 52 5.285 1.382 -1.053 1.00 0.39 H new ATOM 0 HG22 VAL A 52 3.928 2.144 -0.190 1.00 0.39 H new ATOM 0 HG23 VAL A 52 4.950 3.115 -1.277 1.00 0.39 H new ATOM 431 N THR A 53 6.559 3.740 3.583 1.00 0.20 N ATOM 432 CA THR A 53 7.687 3.841 4.531 1.00 0.22 C ATOM 433 C THR A 53 7.895 2.524 5.256 1.00 0.23 C ATOM 434 O THR A 53 6.934 1.939 5.738 1.00 0.29 O ATOM 435 CB THR A 53 7.427 4.960 5.561 1.00 0.33 C ATOM 436 OG1 THR A 53 7.333 6.227 4.947 1.00 0.45 O ATOM 437 CG2 THR A 53 8.500 5.087 6.628 1.00 0.42 C ATOM 0 H THR A 53 5.778 3.186 3.935 1.00 0.20 H new ATOM 0 HA THR A 53 8.586 4.079 3.962 1.00 0.22 H new ATOM 0 HB THR A 53 6.487 4.662 6.026 1.00 0.33 H new ATOM 0 HG1 THR A 53 7.167 6.910 5.630 1.00 0.45 H new ATOM 0 HG21 THR A 53 8.240 5.896 7.311 1.00 0.42 H new ATOM 0 HG22 THR A 53 8.573 4.152 7.184 1.00 0.42 H new ATOM 0 HG23 THR A 53 9.458 5.304 6.156 1.00 0.42 H new ATOM 445 N ASP A 54 9.137 2.065 5.387 1.00 0.25 N ATOM 446 CA ASP A 54 9.473 0.974 6.302 1.00 0.23 C ATOM 447 C ASP A 54 9.493 1.480 7.749 1.00 0.25 C ATOM 448 O ASP A 54 10.168 2.453 8.094 1.00 0.35 O ATOM 449 CB ASP A 54 10.830 0.359 5.928 1.00 0.33 C ATOM 450 CG ASP A 54 11.343 -0.547 7.068 1.00 0.58 C ATOM 451 OD1 ASP A 54 12.357 -0.200 7.718 1.00 1.40 O ATOM 452 OD2 ASP A 54 10.665 -1.534 7.423 1.00 2.06 O ATOM 0 H ASP A 54 9.934 2.434 4.868 1.00 0.25 H new ATOM 0 HA ASP A 54 8.710 0.201 6.216 1.00 0.23 H new ATOM 0 HB2 ASP A 54 10.733 -0.221 5.010 1.00 0.33 H new ATOM 0 HB3 ASP A 54 11.553 1.150 5.731 1.00 0.33 H new ATOM 457 N ILE A 55 8.801 0.758 8.620 1.00 0.24 N ATOM 458 CA ILE A 55 8.722 1.009 10.065 1.00 0.32 C ATOM 459 C ILE A 55 9.184 -0.235 10.851 1.00 0.39 C ATOM 460 O ILE A 55 8.766 -0.486 11.985 1.00 0.48 O ATOM 461 CB ILE A 55 7.353 1.643 10.428 1.00 0.33 C ATOM 462 CG1 ILE A 55 6.140 0.803 9.957 1.00 0.28 C ATOM 463 CG2 ILE A 55 7.295 3.064 9.826 1.00 0.35 C ATOM 464 CD1 ILE A 55 4.790 1.541 9.949 1.00 0.27 C ATOM 0 H ILE A 55 8.254 -0.054 8.334 1.00 0.24 H new ATOM 0 HA ILE A 55 9.431 1.772 10.387 1.00 0.32 H new ATOM 0 HB ILE A 55 7.281 1.679 11.515 1.00 0.33 H new ATOM 0 HG12 ILE A 55 6.341 0.438 8.950 1.00 0.28 H new ATOM 0 HG13 ILE A 55 6.053 -0.072 10.602 1.00 0.28 H new ATOM 0 HG21 ILE A 55 6.338 3.525 10.072 1.00 0.35 H new ATOM 0 HG22 ILE A 55 8.104 3.667 10.238 1.00 0.35 H new ATOM 0 HG23 ILE A 55 7.401 3.005 8.743 1.00 0.35 H new ATOM 0 HD11 ILE A 55 4.008 0.865 9.604 1.00 0.27 H new ATOM 0 HD12 ILE A 55 4.556 1.882 10.957 1.00 0.27 H new ATOM 0 HD13 ILE A 55 4.849 2.400 9.280 1.00 0.27 H new ATOM 476 N SER A 56 10.087 -1.002 10.225 1.00 0.38 N ATOM 477 CA SER A 56 10.707 -2.239 10.708 1.00 0.44 C ATOM 478 C SER A 56 12.217 -2.308 10.480 1.00 0.47 C ATOM 479 O SER A 56 12.749 -3.214 9.832 1.00 0.52 O ATOM 480 CB SER A 56 9.960 -3.471 10.228 1.00 0.51 C ATOM 481 OG SER A 56 9.516 -3.364 8.896 1.00 2.17 O ATOM 0 H SER A 56 10.428 -0.753 9.296 1.00 0.38 H new ATOM 0 HA SER A 56 10.608 -2.222 11.793 1.00 0.44 H new ATOM 0 HB2 SER A 56 10.610 -4.341 10.319 1.00 0.51 H new ATOM 0 HB3 SER A 56 9.102 -3.645 10.878 1.00 0.51 H new ATOM 0 HG SER A 56 10.075 -2.718 8.416 1.00 2.17 H new ATOM 487 N GLY A 57 12.948 -1.389 11.108 1.00 0.58 N ATOM 488 CA GLY A 57 14.407 -1.313 11.032 1.00 0.72 C ATOM 489 C GLY A 57 15.205 -2.501 11.598 1.00 0.86 C ATOM 490 O GLY A 57 16.436 -2.450 11.560 1.00 1.30 O ATOM 0 H GLY A 57 12.536 -0.663 11.695 1.00 0.58 H new ATOM 0 HA2 GLY A 57 14.684 -1.188 9.985 1.00 0.72 H new ATOM 0 HA3 GLY A 57 14.726 -0.412 11.556 1.00 0.72 H new ATOM 494 N GLY A 58 14.558 -3.564 12.089 1.00 0.69 N ATOM 495 CA GLY A 58 15.208 -4.814 12.512 1.00 0.81 C ATOM 496 C GLY A 58 14.723 -6.090 11.817 1.00 0.76 C ATOM 497 O GLY A 58 15.304 -7.146 12.053 1.00 0.93 O ATOM 0 H GLY A 58 13.545 -3.582 12.207 1.00 0.69 H new ATOM 0 HA2 GLY A 58 16.281 -4.718 12.344 1.00 0.81 H new ATOM 0 HA3 GLY A 58 15.063 -4.931 13.586 1.00 0.81 H new ATOM 501 N CYS A 59 13.687 -6.018 10.974 1.00 0.66 N ATOM 502 CA CYS A 59 13.064 -7.189 10.326 1.00 0.71 C ATOM 503 C CYS A 59 12.409 -6.908 8.966 1.00 0.65 C ATOM 504 O CYS A 59 12.150 -7.840 8.201 1.00 0.82 O ATOM 505 CB CYS A 59 12.022 -7.756 11.297 1.00 0.88 C ATOM 506 SG CYS A 59 12.798 -9.011 12.357 1.00 2.12 S ATOM 0 H CYS A 59 13.248 -5.134 10.716 1.00 0.66 H new ATOM 0 HA CYS A 59 13.863 -7.897 10.108 1.00 0.71 H new ATOM 0 HB2 CYS A 59 11.606 -6.955 11.909 1.00 0.88 H new ATOM 0 HB3 CYS A 59 11.194 -8.196 10.742 1.00 0.88 H new ATOM 0 HG CYS A 59 14.031 -8.675 12.597 1.00 2.12 H new ATOM 512 N GLY A 60 12.117 -5.641 8.672 1.00 0.54 N ATOM 513 CA GLY A 60 11.494 -5.164 7.448 1.00 0.55 C ATOM 514 C GLY A 60 10.184 -5.881 7.087 1.00 0.63 C ATOM 515 O GLY A 60 10.021 -6.283 5.928 1.00 0.80 O ATOM 0 H GLY A 60 12.322 -4.882 9.321 1.00 0.54 H new ATOM 0 HA2 GLY A 60 11.296 -4.097 7.547 1.00 0.55 H new ATOM 0 HA3 GLY A 60 12.199 -5.283 6.625 1.00 0.55 H new ATOM 519 N ALA A 61 9.293 -6.107 8.064 1.00 0.63 N ATOM 520 CA ALA A 61 7.995 -6.766 7.891 1.00 0.81 C ATOM 521 C ALA A 61 6.775 -5.830 8.107 1.00 0.67 C ATOM 522 O ALA A 61 5.628 -6.273 8.065 1.00 0.74 O ATOM 523 CB ALA A 61 7.961 -7.995 8.802 1.00 1.14 C ATOM 0 H ALA A 61 9.465 -5.825 9.029 1.00 0.63 H new ATOM 0 HA ALA A 61 7.900 -7.071 6.849 1.00 0.81 H new ATOM 0 HB1 ALA A 61 7.003 -8.504 8.691 1.00 1.14 H new ATOM 0 HB2 ALA A 61 8.767 -8.675 8.526 1.00 1.14 H new ATOM 0 HB3 ALA A 61 8.088 -7.683 9.839 1.00 1.14 H new ATOM 529 N MET A 62 7.022 -4.546 8.365 1.00 0.72 N ATOM 530 CA MET A 62 6.114 -3.521 8.865 1.00 0.43 C ATOM 531 C MET A 62 6.259 -2.253 8.019 1.00 0.28 C ATOM 532 O MET A 62 7.343 -1.677 7.942 1.00 0.29 O ATOM 533 CB MET A 62 6.523 -3.228 10.323 1.00 0.84 C ATOM 534 CG MET A 62 5.351 -2.838 11.198 1.00 0.80 C ATOM 535 SD MET A 62 5.738 -2.054 12.787 1.00 1.83 S ATOM 536 CE MET A 62 6.877 -3.272 13.477 1.00 0.92 C ATOM 0 H MET A 62 7.955 -4.163 8.213 1.00 0.72 H new ATOM 0 HA MET A 62 5.077 -3.853 8.812 1.00 0.43 H new ATOM 0 HB2 MET A 62 7.006 -4.110 10.744 1.00 0.84 H new ATOM 0 HB3 MET A 62 7.260 -2.425 10.334 1.00 0.84 H new ATOM 0 HG2 MET A 62 4.715 -2.158 10.630 1.00 0.80 H new ATOM 0 HG3 MET A 62 4.763 -3.734 11.396 1.00 0.80 H new ATOM 0 HE1 MET A 62 7.115 -3.005 14.507 1.00 0.92 H new ATOM 0 HE2 MET A 62 6.412 -4.258 13.456 1.00 0.92 H new ATOM 0 HE3 MET A 62 7.793 -3.290 12.886 1.00 0.92 H new ATOM 546 N TYR A 63 5.178 -1.795 7.388 1.00 0.25 N ATOM 547 CA TYR A 63 5.246 -0.644 6.483 1.00 0.24 C ATOM 548 C TYR A 63 4.036 0.277 6.605 1.00 0.23 C ATOM 549 O TYR A 63 2.902 -0.165 6.752 1.00 0.27 O ATOM 550 CB TYR A 63 5.410 -1.080 5.023 1.00 0.29 C ATOM 551 CG TYR A 63 6.653 -1.890 4.690 1.00 0.31 C ATOM 552 CD1 TYR A 63 7.807 -1.274 4.162 1.00 1.75 C ATOM 553 CD2 TYR A 63 6.654 -3.278 4.930 1.00 1.83 C ATOM 554 CE1 TYR A 63 8.975 -2.034 3.953 1.00 1.78 C ATOM 555 CE2 TYR A 63 7.814 -4.043 4.709 1.00 1.81 C ATOM 556 CZ TYR A 63 8.987 -3.413 4.249 1.00 0.31 C ATOM 557 OH TYR A 63 10.123 -4.150 4.112 1.00 0.34 O ATOM 0 H TYR A 63 4.247 -2.201 7.485 1.00 0.25 H new ATOM 0 HA TYR A 63 6.128 -0.083 6.790 1.00 0.24 H new ATOM 0 HB2 TYR A 63 4.536 -1.667 4.742 1.00 0.29 H new ATOM 0 HB3 TYR A 63 5.408 -0.187 4.398 1.00 0.29 H new ATOM 0 HD1 TYR A 63 7.795 -0.222 3.918 1.00 1.75 H new ATOM 0 HD2 TYR A 63 5.756 -3.760 5.287 1.00 1.83 H new ATOM 0 HE1 TYR A 63 9.864 -1.559 3.565 1.00 1.78 H new ATOM 0 HE2 TYR A 63 7.805 -5.108 4.891 1.00 1.81 H new ATOM 0 HH TYR A 63 10.090 -4.919 4.719 1.00 0.34 H new ATOM 567 N GLU A 64 4.284 1.568 6.468 1.00 0.22 N ATOM 568 CA GLU A 64 3.282 2.593 6.217 1.00 0.29 C ATOM 569 C GLU A 64 2.975 2.634 4.712 1.00 0.45 C ATOM 570 O GLU A 64 3.911 2.614 3.914 1.00 0.71 O ATOM 571 CB GLU A 64 3.851 3.941 6.689 1.00 0.50 C ATOM 572 CG GLU A 64 2.739 4.907 7.072 1.00 0.37 C ATOM 573 CD GLU A 64 3.262 6.338 7.235 1.00 0.85 C ATOM 574 OE1 GLU A 64 3.468 7.017 6.202 1.00 2.57 O ATOM 575 OE2 GLU A 64 3.446 6.806 8.387 1.00 1.16 O ATOM 0 H GLU A 64 5.228 1.948 6.531 1.00 0.22 H new ATOM 0 HA GLU A 64 2.358 2.379 6.755 1.00 0.29 H new ATOM 0 HB2 GLU A 64 4.508 3.782 7.544 1.00 0.50 H new ATOM 0 HB3 GLU A 64 4.459 4.379 5.897 1.00 0.50 H new ATOM 0 HG2 GLU A 64 1.962 4.889 6.308 1.00 0.37 H new ATOM 0 HG3 GLU A 64 2.278 4.580 8.004 1.00 0.37 H new ATOM 582 N ILE A 65 1.705 2.712 4.302 1.00 0.34 N ATOM 583 CA ILE A 65 1.310 2.908 2.894 1.00 0.30 C ATOM 584 C ILE A 65 0.194 3.948 2.802 1.00 0.25 C ATOM 585 O ILE A 65 -0.856 3.778 3.422 1.00 0.25 O ATOM 586 CB ILE A 65 0.857 1.584 2.230 1.00 0.33 C ATOM 587 CG1 ILE A 65 1.999 0.549 2.181 1.00 0.43 C ATOM 588 CG2 ILE A 65 0.368 1.867 0.796 1.00 0.32 C ATOM 589 CD1 ILE A 65 1.593 -0.829 1.643 1.00 0.54 C ATOM 0 H ILE A 65 0.912 2.641 4.939 1.00 0.34 H new ATOM 0 HA ILE A 65 2.187 3.265 2.354 1.00 0.30 H new ATOM 0 HB ILE A 65 0.049 1.169 2.832 1.00 0.33 H new ATOM 0 HG12 ILE A 65 2.803 0.944 1.560 1.00 0.43 H new ATOM 0 HG13 ILE A 65 2.404 0.427 3.186 1.00 0.43 H new ATOM 0 HG21 ILE A 65 0.049 0.935 0.330 1.00 0.32 H new ATOM 0 HG22 ILE A 65 -0.471 2.562 0.828 1.00 0.32 H new ATOM 0 HG23 ILE A 65 1.179 2.305 0.215 1.00 0.32 H new ATOM 0 HD11 ILE A 65 2.460 -1.490 1.645 1.00 0.54 H new ATOM 0 HD12 ILE A 65 0.813 -1.251 2.276 1.00 0.54 H new ATOM 0 HD13 ILE A 65 1.218 -0.726 0.625 1.00 0.54 H new ATOM 601 N LYS A 66 0.375 4.969 1.957 1.00 0.22 N ATOM 602 CA LYS A 66 -0.618 6.020 1.681 1.00 0.19 C ATOM 603 C LYS A 66 -0.960 6.034 0.197 1.00 0.18 C ATOM 604 O LYS A 66 -0.098 6.330 -0.632 1.00 0.23 O ATOM 605 CB LYS A 66 -0.092 7.376 2.191 1.00 0.32 C ATOM 606 CG LYS A 66 -0.183 7.518 3.720 1.00 0.81 C ATOM 607 CD LYS A 66 0.705 8.650 4.253 1.00 1.29 C ATOM 608 CE LYS A 66 0.659 8.663 5.785 1.00 1.93 C ATOM 609 NZ LYS A 66 1.508 9.738 6.346 1.00 2.53 N ATOM 0 H LYS A 66 1.240 5.093 1.430 1.00 0.22 H new ATOM 0 HA LYS A 66 -1.546 5.815 2.216 1.00 0.19 H new ATOM 0 HB2 LYS A 66 0.946 7.497 1.881 1.00 0.32 H new ATOM 0 HB3 LYS A 66 -0.660 8.180 1.722 1.00 0.32 H new ATOM 0 HG2 LYS A 66 -1.218 7.707 4.004 1.00 0.81 H new ATOM 0 HG3 LYS A 66 0.110 6.578 4.188 1.00 0.81 H new ATOM 0 HD2 LYS A 66 1.731 8.512 3.911 1.00 1.29 H new ATOM 0 HD3 LYS A 66 0.364 9.608 3.861 1.00 1.29 H new ATOM 0 HE2 LYS A 66 -0.370 8.800 6.118 1.00 1.93 H new ATOM 0 HE3 LYS A 66 0.992 7.698 6.168 1.00 1.93 H new ATOM 0 HZ1 LYS A 66 1.453 9.718 7.384 1.00 2.53 H new ATOM 0 HZ2 LYS A 66 2.494 9.593 6.048 1.00 2.53 H new ATOM 0 HZ3 LYS A 66 1.174 10.660 6.000 1.00 2.53 H new ATOM 623 N ILE A 67 -2.213 5.695 -0.120 1.00 0.23 N ATOM 624 CA ILE A 67 -2.775 5.649 -1.466 1.00 0.26 C ATOM 625 C ILE A 67 -3.980 6.594 -1.536 1.00 0.29 C ATOM 626 O ILE A 67 -4.649 6.837 -0.533 1.00 0.35 O ATOM 627 CB ILE A 67 -3.137 4.217 -1.918 1.00 0.28 C ATOM 628 CG1 ILE A 67 -2.047 3.224 -1.466 1.00 0.27 C ATOM 629 CG2 ILE A 67 -3.355 4.189 -3.441 1.00 0.30 C ATOM 630 CD1 ILE A 67 -1.838 1.976 -2.321 1.00 0.31 C ATOM 0 H ILE A 67 -2.894 5.433 0.593 1.00 0.23 H new ATOM 0 HA ILE A 67 -2.011 5.984 -2.168 1.00 0.26 H new ATOM 0 HB ILE A 67 -4.070 3.908 -1.447 1.00 0.28 H new ATOM 0 HG12 ILE A 67 -1.100 3.762 -1.417 1.00 0.27 H new ATOM 0 HG13 ILE A 67 -2.284 2.902 -0.452 1.00 0.27 H new ATOM 0 HG21 ILE A 67 -3.610 3.176 -3.754 1.00 0.30 H new ATOM 0 HG22 ILE A 67 -4.168 4.866 -3.705 1.00 0.30 H new ATOM 0 HG23 ILE A 67 -2.442 4.505 -3.945 1.00 0.30 H new ATOM 0 HD11 ILE A 67 -1.044 1.368 -1.889 1.00 0.31 H new ATOM 0 HD12 ILE A 67 -2.761 1.398 -2.353 1.00 0.31 H new ATOM 0 HD13 ILE A 67 -1.560 2.271 -3.333 1.00 0.31 H new ATOM 642 N GLU A 68 -4.298 7.114 -2.711 1.00 0.27 N ATOM 643 CA GLU A 68 -5.536 7.842 -3.004 1.00 0.25 C ATOM 644 C GLU A 68 -5.769 7.773 -4.505 1.00 0.23 C ATOM 645 O GLU A 68 -4.861 8.126 -5.246 1.00 0.29 O ATOM 646 CB GLU A 68 -5.337 9.281 -2.541 1.00 0.33 C ATOM 647 CG GLU A 68 -6.489 10.253 -2.841 1.00 0.37 C ATOM 648 CD GLU A 68 -6.334 11.583 -2.088 1.00 0.54 C ATOM 649 OE1 GLU A 68 -6.411 12.667 -2.712 1.00 1.31 O ATOM 650 OE2 GLU A 68 -6.205 11.577 -0.840 1.00 1.86 O ATOM 0 H GLU A 68 -3.682 7.041 -3.521 1.00 0.27 H new ATOM 0 HA GLU A 68 -6.402 7.419 -2.495 1.00 0.25 H new ATOM 0 HB2 GLU A 68 -5.165 9.274 -1.465 1.00 0.33 H new ATOM 0 HB3 GLU A 68 -4.431 9.669 -3.006 1.00 0.33 H new ATOM 0 HG2 GLU A 68 -6.530 10.446 -3.913 1.00 0.37 H new ATOM 0 HG3 GLU A 68 -7.436 9.789 -2.565 1.00 0.37 H new ATOM 657 N SER A 69 -6.917 7.283 -4.974 1.00 0.24 N ATOM 658 CA SER A 69 -7.119 6.979 -6.400 1.00 0.31 C ATOM 659 C SER A 69 -8.571 7.045 -6.819 1.00 0.33 C ATOM 660 O SER A 69 -9.449 6.641 -6.066 1.00 0.28 O ATOM 661 CB SER A 69 -6.619 5.568 -6.712 1.00 0.34 C ATOM 662 OG SER A 69 -6.784 5.266 -8.084 1.00 0.40 O ATOM 0 H SER A 69 -7.728 7.086 -4.387 1.00 0.24 H new ATOM 0 HA SER A 69 -6.561 7.737 -6.950 1.00 0.31 H new ATOM 0 HB2 SER A 69 -5.567 5.482 -6.441 1.00 0.34 H new ATOM 0 HB3 SER A 69 -7.164 4.843 -6.108 1.00 0.34 H new ATOM 0 HG SER A 69 -6.736 4.296 -8.213 1.00 0.40 H new ATOM 668 N GLU A 70 -8.814 7.510 -8.044 1.00 0.45 N ATOM 669 CA GLU A 70 -10.143 7.696 -8.645 1.00 0.53 C ATOM 670 C GLU A 70 -11.019 6.431 -8.666 1.00 0.50 C ATOM 671 O GLU A 70 -12.241 6.530 -8.751 1.00 0.65 O ATOM 672 CB GLU A 70 -9.950 8.176 -10.078 1.00 0.75 C ATOM 673 CG GLU A 70 -9.503 9.629 -10.230 1.00 1.69 C ATOM 674 CD GLU A 70 -9.371 10.005 -11.710 1.00 2.51 C ATOM 675 OE1 GLU A 70 -10.406 10.039 -12.421 1.00 2.56 O ATOM 676 OE2 GLU A 70 -8.239 10.308 -12.162 1.00 3.73 O ATOM 0 H GLU A 70 -8.060 7.780 -8.676 1.00 0.45 H new ATOM 0 HA GLU A 70 -10.670 8.419 -8.022 1.00 0.53 H new ATOM 0 HB2 GLU A 70 -9.213 7.535 -10.561 1.00 0.75 H new ATOM 0 HB3 GLU A 70 -10.889 8.045 -10.616 1.00 0.75 H new ATOM 0 HG2 GLU A 70 -10.223 10.288 -9.745 1.00 1.69 H new ATOM 0 HG3 GLU A 70 -8.547 9.775 -9.726 1.00 1.69 H new ATOM 683 N GLU A 71 -10.420 5.242 -8.584 1.00 0.41 N ATOM 684 CA GLU A 71 -11.152 3.972 -8.531 1.00 0.36 C ATOM 685 C GLU A 71 -11.799 3.689 -7.167 1.00 0.34 C ATOM 686 O GLU A 71 -12.757 2.917 -7.088 1.00 0.45 O ATOM 687 CB GLU A 71 -10.216 2.830 -8.941 1.00 0.37 C ATOM 688 CG GLU A 71 -9.200 2.479 -7.846 1.00 0.28 C ATOM 689 CD GLU A 71 -7.921 1.944 -8.491 1.00 0.37 C ATOM 690 OE1 GLU A 71 -6.934 2.710 -8.579 1.00 1.51 O ATOM 691 OE2 GLU A 71 -7.939 0.795 -9.001 1.00 1.78 O ATOM 0 H GLU A 71 -9.407 5.131 -8.552 1.00 0.41 H new ATOM 0 HA GLU A 71 -11.981 4.049 -9.235 1.00 0.36 H new ATOM 0 HB2 GLU A 71 -10.809 1.947 -9.178 1.00 0.37 H new ATOM 0 HB3 GLU A 71 -9.683 3.110 -9.850 1.00 0.37 H new ATOM 0 HG2 GLU A 71 -8.976 3.361 -7.246 1.00 0.28 H new ATOM 0 HG3 GLU A 71 -9.620 1.733 -7.171 1.00 0.28 H new ATOM 698 N PHE A 72 -11.315 4.311 -6.085 1.00 0.32 N ATOM 699 CA PHE A 72 -11.657 3.923 -4.712 1.00 0.33 C ATOM 700 C PHE A 72 -13.045 4.403 -4.250 1.00 0.37 C ATOM 701 O PHE A 72 -13.359 4.341 -3.058 1.00 0.40 O ATOM 702 CB PHE A 72 -10.524 4.373 -3.770 1.00 0.29 C ATOM 703 CG PHE A 72 -9.344 3.435 -3.592 1.00 0.22 C ATOM 704 CD1 PHE A 72 -9.521 2.045 -3.436 1.00 1.96 C ATOM 705 CD2 PHE A 72 -8.054 3.983 -3.471 1.00 1.93 C ATOM 706 CE1 PHE A 72 -8.420 1.219 -3.162 1.00 2.02 C ATOM 707 CE2 PHE A 72 -6.955 3.158 -3.193 1.00 1.88 C ATOM 708 CZ PHE A 72 -7.140 1.777 -3.035 1.00 0.32 C ATOM 0 H PHE A 72 -10.672 5.101 -6.138 1.00 0.32 H new ATOM 0 HA PHE A 72 -11.741 2.837 -4.682 1.00 0.33 H new ATOM 0 HB2 PHE A 72 -10.143 5.327 -4.135 1.00 0.29 H new ATOM 0 HB3 PHE A 72 -10.958 4.558 -2.787 1.00 0.29 H new ATOM 0 HD1 PHE A 72 -10.507 1.614 -3.528 1.00 1.96 H new ATOM 0 HD2 PHE A 72 -7.909 5.046 -3.593 1.00 1.93 H new ATOM 0 HE1 PHE A 72 -8.559 0.154 -3.049 1.00 2.02 H new ATOM 0 HE2 PHE A 72 -5.967 3.585 -3.101 1.00 1.88 H new ATOM 0 HZ PHE A 72 -6.295 1.142 -2.815 1.00 0.32 H new ATOM 718 N LYS A 73 -13.891 4.862 -5.180 1.00 0.44 N ATOM 719 CA LYS A 73 -15.216 5.417 -4.867 1.00 0.53 C ATOM 720 C LYS A 73 -16.289 4.339 -4.703 1.00 0.79 C ATOM 721 O LYS A 73 -17.059 4.357 -3.742 1.00 1.07 O ATOM 722 CB LYS A 73 -15.649 6.520 -5.852 1.00 0.52 C ATOM 723 CG LYS A 73 -15.570 6.152 -7.346 1.00 0.65 C ATOM 724 CD LYS A 73 -16.908 6.396 -8.054 1.00 0.96 C ATOM 725 CE LYS A 73 -16.779 6.159 -9.562 1.00 1.18 C ATOM 726 NZ LYS A 73 -18.096 6.203 -10.235 1.00 2.22 N ATOM 0 H LYS A 73 -13.676 4.859 -6.177 1.00 0.44 H new ATOM 0 HA LYS A 73 -15.110 5.896 -3.894 1.00 0.53 H new ATOM 0 HB2 LYS A 73 -16.675 6.805 -5.621 1.00 0.52 H new ATOM 0 HB3 LYS A 73 -15.028 7.399 -5.680 1.00 0.52 H new ATOM 0 HG2 LYS A 73 -14.789 6.742 -7.827 1.00 0.65 H new ATOM 0 HG3 LYS A 73 -15.287 5.104 -7.450 1.00 0.65 H new ATOM 0 HD2 LYS A 73 -17.669 5.733 -7.641 1.00 0.96 H new ATOM 0 HD3 LYS A 73 -17.241 7.417 -7.869 1.00 0.96 H new ATOM 0 HE2 LYS A 73 -16.123 6.914 -9.995 1.00 1.18 H new ATOM 0 HE3 LYS A 73 -16.311 5.191 -9.740 1.00 1.18 H new ATOM 0 HZ1 LYS A 73 -17.971 6.039 -11.254 1.00 2.22 H new ATOM 0 HZ2 LYS A 73 -18.713 5.466 -9.839 1.00 2.22 H new ATOM 0 HZ3 LYS A 73 -18.531 7.136 -10.086 1.00 2.22 H new ATOM 740 N GLU A 74 -16.286 3.350 -5.592 1.00 0.95 N ATOM 741 CA GLU A 74 -17.217 2.214 -5.602 1.00 1.27 C ATOM 742 C GLU A 74 -16.741 1.105 -4.630 1.00 1.33 C ATOM 743 O GLU A 74 -16.623 -0.067 -4.988 1.00 2.11 O ATOM 744 CB GLU A 74 -17.439 1.807 -7.073 1.00 1.52 C ATOM 745 CG GLU A 74 -18.598 0.822 -7.316 1.00 2.23 C ATOM 746 CD GLU A 74 -18.847 0.589 -8.813 1.00 2.70 C ATOM 747 OE1 GLU A 74 -19.097 1.576 -9.551 1.00 3.42 O ATOM 748 OE2 GLU A 74 -18.845 -0.579 -9.279 1.00 3.26 O ATOM 0 H GLU A 74 -15.612 3.312 -6.356 1.00 0.95 H new ATOM 0 HA GLU A 74 -18.201 2.468 -5.207 1.00 1.27 H new ATOM 0 HB2 GLU A 74 -17.621 2.708 -7.659 1.00 1.52 H new ATOM 0 HB3 GLU A 74 -16.519 1.361 -7.452 1.00 1.52 H new ATOM 0 HG2 GLU A 74 -18.373 -0.129 -6.833 1.00 2.23 H new ATOM 0 HG3 GLU A 74 -19.506 1.208 -6.853 1.00 2.23 H new ATOM 755 N LYS A 75 -16.353 1.514 -3.410 1.00 0.74 N ATOM 756 CA LYS A 75 -15.801 0.710 -2.314 1.00 0.60 C ATOM 757 C LYS A 75 -16.195 1.265 -0.950 1.00 0.73 C ATOM 758 O LYS A 75 -16.152 2.479 -0.739 1.00 0.90 O ATOM 759 CB LYS A 75 -14.264 0.751 -2.390 1.00 0.36 C ATOM 760 CG LYS A 75 -13.670 0.192 -3.681 1.00 0.40 C ATOM 761 CD LYS A 75 -13.781 -1.337 -3.766 1.00 0.64 C ATOM 762 CE LYS A 75 -13.639 -1.746 -5.225 1.00 1.04 C ATOM 763 NZ LYS A 75 -13.464 -3.214 -5.380 1.00 1.68 N ATOM 0 H LYS A 75 -16.425 2.497 -3.147 1.00 0.74 H new ATOM 0 HA LYS A 75 -16.193 -0.302 -2.420 1.00 0.60 H new ATOM 0 HB2 LYS A 75 -13.936 1.784 -2.274 1.00 0.36 H new ATOM 0 HB3 LYS A 75 -13.858 0.191 -1.548 1.00 0.36 H new ATOM 0 HG2 LYS A 75 -14.180 0.638 -4.535 1.00 0.40 H new ATOM 0 HG3 LYS A 75 -12.621 0.481 -3.750 1.00 0.40 H new ATOM 0 HD2 LYS A 75 -13.005 -1.808 -3.162 1.00 0.64 H new ATOM 0 HD3 LYS A 75 -14.740 -1.671 -3.370 1.00 0.64 H new ATOM 0 HE2 LYS A 75 -14.522 -1.426 -5.778 1.00 1.04 H new ATOM 0 HE3 LYS A 75 -12.784 -1.231 -5.664 1.00 1.04 H new ATOM 0 HZ1 LYS A 75 -13.371 -3.448 -6.389 1.00 1.68 H new ATOM 0 HZ2 LYS A 75 -12.607 -3.517 -4.874 1.00 1.68 H new ATOM 0 HZ3 LYS A 75 -14.291 -3.706 -4.985 1.00 1.68 H new ATOM 777 N ARG A 76 -16.432 0.375 0.017 1.00 0.68 N ATOM 778 CA ARG A 76 -16.316 0.661 1.432 1.00 0.74 C ATOM 779 C ARG A 76 -14.863 0.852 1.841 1.00 0.69 C ATOM 780 O ARG A 76 -13.958 0.451 1.115 1.00 0.61 O ATOM 781 CB ARG A 76 -16.876 -0.496 2.247 1.00 0.73 C ATOM 782 CG ARG A 76 -18.244 -1.040 1.816 1.00 0.85 C ATOM 783 CD ARG A 76 -19.004 -1.654 2.997 1.00 1.16 C ATOM 784 NE ARG A 76 -20.450 -1.728 2.723 1.00 1.57 N ATOM 785 CZ ARG A 76 -21.094 -2.566 1.930 1.00 2.37 C ATOM 786 NH1 ARG A 76 -20.507 -3.557 1.326 1.00 3.90 N ATOM 787 NH2 ARG A 76 -22.366 -2.407 1.734 1.00 2.80 N ATOM 0 H ARG A 76 -16.716 -0.585 -0.177 1.00 0.68 H new ATOM 0 HA ARG A 76 -16.874 1.578 1.622 1.00 0.74 H new ATOM 0 HB2 ARG A 76 -16.158 -1.315 2.214 1.00 0.73 H new ATOM 0 HB3 ARG A 76 -16.948 -0.177 3.287 1.00 0.73 H new ATOM 0 HG2 ARG A 76 -18.836 -0.235 1.381 1.00 0.85 H new ATOM 0 HG3 ARG A 76 -18.109 -1.792 1.039 1.00 0.85 H new ATOM 0 HD2 ARG A 76 -18.619 -2.653 3.200 1.00 1.16 H new ATOM 0 HD3 ARG A 76 -18.832 -1.058 3.893 1.00 1.16 H new ATOM 0 HE ARG A 76 -21.029 -1.043 3.209 1.00 1.57 H new ATOM 0 HH11 ARG A 76 -19.507 -3.713 1.455 1.00 3.90 H new ATOM 0 HH12 ARG A 76 -21.046 -4.178 0.723 1.00 3.90 H new ATOM 0 HH21 ARG A 76 -22.860 -1.640 2.190 1.00 2.80 H new ATOM 0 HH22 ARG A 76 -22.872 -3.049 1.124 1.00 2.80 H new ATOM 801 N THR A 77 -14.635 1.295 3.066 1.00 0.75 N ATOM 802 CA THR A 77 -13.295 1.419 3.649 1.00 0.78 C ATOM 803 C THR A 77 -12.513 0.106 3.680 1.00 0.62 C ATOM 804 O THR A 77 -11.389 0.040 3.186 1.00 0.51 O ATOM 805 CB THR A 77 -13.448 1.987 5.051 1.00 0.98 C ATOM 806 OG1 THR A 77 -14.126 3.223 4.972 1.00 1.20 O ATOM 807 CG2 THR A 77 -12.108 2.270 5.728 1.00 1.16 C ATOM 0 H THR A 77 -15.381 1.585 3.698 1.00 0.75 H new ATOM 0 HA THR A 77 -12.709 2.083 3.014 1.00 0.78 H new ATOM 0 HB THR A 77 -13.989 1.240 5.632 1.00 0.98 H new ATOM 0 HG1 THR A 77 -14.231 3.597 5.872 1.00 1.20 H new ATOM 0 HG21 THR A 77 -12.282 2.674 6.725 1.00 1.16 H new ATOM 0 HG22 THR A 77 -11.537 1.345 5.806 1.00 1.16 H new ATOM 0 HG23 THR A 77 -11.547 2.994 5.137 1.00 1.16 H new ATOM 815 N VAL A 78 -13.135 -0.971 4.155 1.00 0.62 N ATOM 816 CA VAL A 78 -12.555 -2.328 4.091 1.00 0.56 C ATOM 817 C VAL A 78 -12.277 -2.771 2.651 1.00 0.45 C ATOM 818 O VAL A 78 -11.246 -3.385 2.376 1.00 0.43 O ATOM 819 CB VAL A 78 -13.468 -3.327 4.823 1.00 0.61 C ATOM 820 CG1 VAL A 78 -14.842 -3.430 4.155 1.00 0.60 C ATOM 821 CG2 VAL A 78 -12.834 -4.718 4.937 1.00 0.62 C ATOM 0 H VAL A 78 -14.054 -0.937 4.596 1.00 0.62 H new ATOM 0 HA VAL A 78 -11.589 -2.304 4.596 1.00 0.56 H new ATOM 0 HB VAL A 78 -13.600 -2.935 5.832 1.00 0.61 H new ATOM 0 HG11 VAL A 78 -15.459 -4.145 4.700 1.00 0.60 H new ATOM 0 HG12 VAL A 78 -15.325 -2.453 4.164 1.00 0.60 H new ATOM 0 HG13 VAL A 78 -14.722 -3.766 3.125 1.00 0.60 H new ATOM 0 HG21 VAL A 78 -13.516 -5.387 5.461 1.00 0.62 H new ATOM 0 HG22 VAL A 78 -12.636 -5.110 3.940 1.00 0.62 H new ATOM 0 HG23 VAL A 78 -11.898 -4.647 5.492 1.00 0.62 H new ATOM 831 N GLN A 79 -13.154 -2.407 1.707 1.00 0.43 N ATOM 832 CA GLN A 79 -12.971 -2.763 0.299 1.00 0.35 C ATOM 833 C GLN A 79 -11.872 -1.917 -0.372 1.00 0.31 C ATOM 834 O GLN A 79 -11.215 -2.419 -1.275 1.00 0.41 O ATOM 835 CB GLN A 79 -14.306 -2.752 -0.471 1.00 0.40 C ATOM 836 CG GLN A 79 -15.385 -3.668 0.136 1.00 0.54 C ATOM 837 CD GLN A 79 -16.231 -4.369 -0.927 1.00 0.73 C ATOM 838 OE1 GLN A 79 -15.951 -5.497 -1.307 1.00 1.00 O ATOM 839 NE2 GLN A 79 -17.248 -3.762 -1.495 1.00 0.84 N ATOM 0 H GLN A 79 -13.998 -1.866 1.896 1.00 0.43 H new ATOM 0 HA GLN A 79 -12.613 -3.792 0.265 1.00 0.35 H new ATOM 0 HB2 GLN A 79 -14.687 -1.731 -0.504 1.00 0.40 H new ATOM 0 HB3 GLN A 79 -14.122 -3.057 -1.501 1.00 0.40 H new ATOM 0 HG2 GLN A 79 -14.907 -4.418 0.766 1.00 0.54 H new ATOM 0 HG3 GLN A 79 -16.036 -3.078 0.781 1.00 0.54 H new ATOM 0 HE21 GLN A 79 -17.509 -2.820 -1.202 1.00 0.84 H new ATOM 0 HE22 GLN A 79 -17.777 -4.232 -2.229 1.00 0.84 H new ATOM 848 N GLN A 80 -11.592 -0.695 0.102 1.00 0.26 N ATOM 849 CA GLN A 80 -10.377 0.048 -0.254 1.00 0.21 C ATOM 850 C GLN A 80 -9.134 -0.693 0.277 1.00 0.22 C ATOM 851 O GLN A 80 -8.254 -1.033 -0.513 1.00 0.25 O ATOM 852 CB GLN A 80 -10.420 1.506 0.268 1.00 0.24 C ATOM 853 CG GLN A 80 -11.499 2.412 -0.363 1.00 0.28 C ATOM 854 CD GLN A 80 -11.529 3.839 0.203 1.00 0.38 C ATOM 855 OE1 GLN A 80 -10.861 4.185 1.173 1.00 0.33 O ATOM 856 NE2 GLN A 80 -12.308 4.730 -0.375 1.00 0.74 N ATOM 0 H GLN A 80 -12.204 -0.193 0.745 1.00 0.26 H new ATOM 0 HA GLN A 80 -10.319 0.102 -1.341 1.00 0.21 H new ATOM 0 HB2 GLN A 80 -10.577 1.482 1.346 1.00 0.24 H new ATOM 0 HB3 GLN A 80 -9.445 1.962 0.098 1.00 0.24 H new ATOM 0 HG2 GLN A 80 -11.332 2.463 -1.439 1.00 0.28 H new ATOM 0 HG3 GLN A 80 -12.476 1.953 -0.214 1.00 0.28 H new ATOM 0 HE21 GLN A 80 -12.873 4.466 -1.183 1.00 0.74 H new ATOM 0 HE22 GLN A 80 -12.347 5.684 -0.015 1.00 0.74 H new ATOM 865 N HIS A 81 -9.070 -1.012 1.581 1.00 0.27 N ATOM 866 CA HIS A 81 -7.927 -1.699 2.213 1.00 0.33 C ATOM 867 C HIS A 81 -7.553 -3.025 1.520 1.00 0.32 C ATOM 868 O HIS A 81 -6.384 -3.231 1.187 1.00 0.36 O ATOM 869 CB HIS A 81 -8.228 -1.955 3.702 1.00 0.41 C ATOM 870 CG HIS A 81 -8.330 -0.727 4.576 1.00 0.49 C ATOM 871 ND1 HIS A 81 -9.160 -0.577 5.666 1.00 0.64 N ATOM 872 CD2 HIS A 81 -7.547 0.397 4.514 1.00 0.50 C ATOM 873 CE1 HIS A 81 -8.895 0.607 6.238 1.00 0.69 C ATOM 874 NE2 HIS A 81 -7.903 1.237 5.579 1.00 0.60 N ATOM 0 H HIS A 81 -9.821 -0.797 2.237 1.00 0.27 H new ATOM 0 HA HIS A 81 -7.068 -1.037 2.108 1.00 0.33 H new ATOM 0 HB2 HIS A 81 -9.165 -2.507 3.773 1.00 0.41 H new ATOM 0 HB3 HIS A 81 -7.447 -2.600 4.105 1.00 0.41 H new ATOM 0 HD2 HIS A 81 -6.788 0.600 3.773 1.00 0.50 H new ATOM 0 HE1 HIS A 81 -9.405 1.000 7.105 1.00 0.69 H new ATOM 0 HE2 HIS A 81 -7.493 2.143 5.809 1.00 0.60 H new ATOM 882 N GLN A 82 -8.527 -3.903 1.263 1.00 0.31 N ATOM 883 CA GLN A 82 -8.386 -5.192 0.576 1.00 0.33 C ATOM 884 C GLN A 82 -7.593 -5.103 -0.742 1.00 0.30 C ATOM 885 O GLN A 82 -6.715 -5.931 -0.977 1.00 0.36 O ATOM 886 CB GLN A 82 -9.805 -5.736 0.337 1.00 0.39 C ATOM 887 CG GLN A 82 -9.862 -7.034 -0.480 1.00 0.46 C ATOM 888 CD GLN A 82 -9.191 -8.243 0.168 1.00 0.92 C ATOM 889 OE1 GLN A 82 -9.162 -8.415 1.381 1.00 1.44 O ATOM 890 NE2 GLN A 82 -8.679 -9.156 -0.626 1.00 0.98 N ATOM 0 H GLN A 82 -9.491 -3.724 1.545 1.00 0.31 H new ATOM 0 HA GLN A 82 -7.803 -5.866 1.204 1.00 0.33 H new ATOM 0 HB2 GLN A 82 -10.281 -5.908 1.302 1.00 0.39 H new ATOM 0 HB3 GLN A 82 -10.391 -4.973 -0.176 1.00 0.39 H new ATOM 0 HG2 GLN A 82 -10.907 -7.278 -0.671 1.00 0.46 H new ATOM 0 HG3 GLN A 82 -9.394 -6.855 -1.448 1.00 0.46 H new ATOM 0 HE21 GLN A 82 -8.699 -9.022 -1.637 1.00 0.98 H new ATOM 0 HE22 GLN A 82 -8.262 -9.999 -0.231 1.00 0.98 H new ATOM 899 N MET A 83 -7.842 -4.090 -1.574 1.00 0.26 N ATOM 900 CA MET A 83 -7.143 -3.894 -2.851 1.00 0.26 C ATOM 901 C MET A 83 -5.644 -3.644 -2.643 1.00 0.31 C ATOM 902 O MET A 83 -4.796 -4.254 -3.295 1.00 0.44 O ATOM 903 CB MET A 83 -7.775 -2.702 -3.584 1.00 0.27 C ATOM 904 CG MET A 83 -9.262 -2.945 -3.846 1.00 0.23 C ATOM 905 SD MET A 83 -10.253 -1.557 -4.467 1.00 0.99 S ATOM 906 CE MET A 83 -9.440 -1.226 -6.043 1.00 0.44 C ATOM 0 H MET A 83 -8.542 -3.373 -1.380 1.00 0.26 H new ATOM 0 HA MET A 83 -7.244 -4.802 -3.445 1.00 0.26 H new ATOM 0 HB2 MET A 83 -7.650 -1.797 -2.989 1.00 0.27 H new ATOM 0 HB3 MET A 83 -7.258 -2.536 -4.529 1.00 0.27 H new ATOM 0 HG2 MET A 83 -9.346 -3.763 -4.562 1.00 0.23 H new ATOM 0 HG3 MET A 83 -9.714 -3.288 -2.915 1.00 0.23 H new ATOM 0 HE1 MET A 83 -10.030 -0.508 -6.613 1.00 0.44 H new ATOM 0 HE2 MET A 83 -8.447 -0.816 -5.861 1.00 0.44 H new ATOM 0 HE3 MET A 83 -9.351 -2.154 -6.609 1.00 0.44 H new ATOM 916 N VAL A 84 -5.328 -2.758 -1.694 1.00 0.27 N ATOM 917 CA VAL A 84 -3.949 -2.390 -1.294 1.00 0.31 C ATOM 918 C VAL A 84 -3.223 -3.572 -0.634 1.00 0.31 C ATOM 919 O VAL A 84 -2.017 -3.709 -0.782 1.00 0.34 O ATOM 920 CB VAL A 84 -3.932 -1.201 -0.303 1.00 0.35 C ATOM 921 CG1 VAL A 84 -2.566 -0.508 -0.224 1.00 0.37 C ATOM 922 CG2 VAL A 84 -4.942 -0.108 -0.620 1.00 0.41 C ATOM 0 H VAL A 84 -6.039 -2.257 -1.162 1.00 0.27 H new ATOM 0 HA VAL A 84 -3.436 -2.104 -2.212 1.00 0.31 H new ATOM 0 HB VAL A 84 -4.188 -1.678 0.643 1.00 0.35 H new ATOM 0 HG11 VAL A 84 -2.617 0.317 0.487 1.00 0.37 H new ATOM 0 HG12 VAL A 84 -1.813 -1.224 0.105 1.00 0.37 H new ATOM 0 HG13 VAL A 84 -2.296 -0.123 -1.207 1.00 0.37 H new ATOM 0 HG21 VAL A 84 -4.864 0.686 0.122 1.00 0.41 H new ATOM 0 HG22 VAL A 84 -4.738 0.299 -1.610 1.00 0.41 H new ATOM 0 HG23 VAL A 84 -5.949 -0.526 -0.599 1.00 0.41 H new ATOM 932 N ASN A 85 -3.962 -4.448 0.055 1.00 0.31 N ATOM 933 CA ASN A 85 -3.482 -5.688 0.672 1.00 0.32 C ATOM 934 C ASN A 85 -3.079 -6.711 -0.404 1.00 0.30 C ATOM 935 O ASN A 85 -1.943 -7.178 -0.449 1.00 0.28 O ATOM 936 CB ASN A 85 -4.602 -6.242 1.585 1.00 0.34 C ATOM 937 CG ASN A 85 -4.528 -5.760 3.012 1.00 0.40 C ATOM 938 OD1 ASN A 85 -4.132 -6.474 3.920 1.00 0.51 O ATOM 939 ND2 ASN A 85 -4.949 -4.542 3.232 1.00 0.39 N ATOM 0 H ASN A 85 -4.961 -4.304 0.205 1.00 0.31 H new ATOM 0 HA ASN A 85 -2.593 -5.489 1.270 1.00 0.32 H new ATOM 0 HB2 ASN A 85 -5.569 -5.961 1.167 1.00 0.34 H new ATOM 0 HB3 ASN A 85 -4.556 -7.331 1.578 1.00 0.34 H new ATOM 0 HD21 ASN A 85 -4.952 -4.167 4.181 1.00 0.39 H new ATOM 0 HD22 ASN A 85 -5.275 -3.967 2.455 1.00 0.39 H new ATOM 946 N GLN A 86 -3.994 -7.015 -1.327 1.00 0.33 N ATOM 947 CA GLN A 86 -3.778 -8.002 -2.395 1.00 0.36 C ATOM 948 C GLN A 86 -2.691 -7.577 -3.393 1.00 0.35 C ATOM 949 O GLN A 86 -2.093 -8.448 -4.024 1.00 0.42 O ATOM 950 CB GLN A 86 -5.122 -8.240 -3.119 1.00 0.48 C ATOM 951 CG GLN A 86 -5.468 -9.719 -3.361 1.00 0.83 C ATOM 952 CD GLN A 86 -5.084 -10.260 -4.737 1.00 1.50 C ATOM 953 OE1 GLN A 86 -5.923 -10.526 -5.588 1.00 2.96 O ATOM 954 NE2 GLN A 86 -3.824 -10.492 -5.025 1.00 2.00 N ATOM 0 H GLN A 86 -4.916 -6.580 -1.357 1.00 0.33 H new ATOM 0 HA GLN A 86 -3.419 -8.925 -1.939 1.00 0.36 H new ATOM 0 HB2 GLN A 86 -5.921 -7.785 -2.533 1.00 0.48 H new ATOM 0 HB3 GLN A 86 -5.098 -7.725 -4.079 1.00 0.48 H new ATOM 0 HG2 GLN A 86 -4.971 -10.321 -2.600 1.00 0.83 H new ATOM 0 HG3 GLN A 86 -6.541 -9.852 -3.222 1.00 0.83 H new ATOM 0 HE21 GLN A 86 -3.097 -10.283 -4.340 1.00 2.00 H new ATOM 0 HE22 GLN A 86 -3.572 -10.881 -5.933 1.00 2.00 H new ATOM 963 N ALA A 87 -2.398 -6.274 -3.491 1.00 0.34 N ATOM 964 CA ALA A 87 -1.390 -5.697 -4.373 1.00 0.34 C ATOM 965 C ALA A 87 0.002 -6.284 -4.138 1.00 0.33 C ATOM 966 O ALA A 87 0.716 -6.571 -5.096 1.00 0.44 O ATOM 967 CB ALA A 87 -1.364 -4.180 -4.128 1.00 0.39 C ATOM 0 H ALA A 87 -2.880 -5.569 -2.933 1.00 0.34 H new ATOM 0 HA ALA A 87 -1.655 -5.930 -5.404 1.00 0.34 H new ATOM 0 HB1 ALA A 87 -0.618 -3.720 -4.775 1.00 0.39 H new ATOM 0 HB2 ALA A 87 -2.345 -3.759 -4.349 1.00 0.39 H new ATOM 0 HB3 ALA A 87 -1.111 -3.984 -3.086 1.00 0.39 H new ATOM 973 N LEU A 88 0.371 -6.489 -2.871 1.00 0.27 N ATOM 974 CA LEU A 88 1.704 -6.977 -2.489 1.00 0.27 C ATOM 975 C LEU A 88 1.699 -8.261 -1.654 1.00 0.27 C ATOM 976 O LEU A 88 2.765 -8.767 -1.303 1.00 0.33 O ATOM 977 CB LEU A 88 2.539 -5.832 -1.898 1.00 0.30 C ATOM 978 CG LEU A 88 2.291 -5.346 -0.451 1.00 0.30 C ATOM 979 CD1 LEU A 88 0.825 -5.146 -0.089 1.00 0.32 C ATOM 980 CD2 LEU A 88 2.945 -6.245 0.588 1.00 0.29 C ATOM 0 H LEU A 88 -0.246 -6.321 -2.077 1.00 0.27 H new ATOM 0 HA LEU A 88 2.203 -7.303 -3.402 1.00 0.27 H new ATOM 0 HB2 LEU A 88 3.585 -6.130 -1.962 1.00 0.30 H new ATOM 0 HB3 LEU A 88 2.412 -4.970 -2.553 1.00 0.30 H new ATOM 0 HG LEU A 88 2.763 -4.364 -0.432 1.00 0.30 H new ATOM 0 HD11 LEU A 88 0.748 -4.805 0.943 1.00 0.32 H new ATOM 0 HD12 LEU A 88 0.385 -4.400 -0.751 1.00 0.32 H new ATOM 0 HD13 LEU A 88 0.291 -6.090 -0.200 1.00 0.32 H new ATOM 0 HD21 LEU A 88 2.739 -5.857 1.586 1.00 0.29 H new ATOM 0 HD22 LEU A 88 2.543 -7.254 0.501 1.00 0.29 H new ATOM 0 HD23 LEU A 88 4.022 -6.268 0.423 1.00 0.29 H new ATOM 992 N LYS A 89 0.519 -8.835 -1.393 1.00 0.26 N ATOM 993 CA LYS A 89 0.340 -10.060 -0.612 1.00 0.31 C ATOM 994 C LYS A 89 1.224 -11.194 -1.113 1.00 0.38 C ATOM 995 O LYS A 89 1.753 -11.959 -0.310 1.00 0.47 O ATOM 996 CB LYS A 89 -1.148 -10.459 -0.648 1.00 0.36 C ATOM 997 CG LYS A 89 -1.370 -11.847 -0.031 1.00 0.46 C ATOM 998 CD LYS A 89 -2.754 -12.033 0.615 1.00 0.73 C ATOM 999 CE LYS A 89 -3.816 -12.543 -0.369 1.00 1.85 C ATOM 1000 NZ LYS A 89 -3.825 -14.025 -0.436 1.00 2.89 N ATOM 0 H LYS A 89 -0.362 -8.447 -1.730 1.00 0.26 H new ATOM 0 HA LYS A 89 0.645 -9.866 0.416 1.00 0.31 H new ATOM 0 HB2 LYS A 89 -1.738 -9.720 -0.106 1.00 0.36 H new ATOM 0 HB3 LYS A 89 -1.502 -10.456 -1.679 1.00 0.36 H new ATOM 0 HG2 LYS A 89 -1.238 -12.602 -0.806 1.00 0.46 H new ATOM 0 HG3 LYS A 89 -0.602 -12.025 0.722 1.00 0.46 H new ATOM 0 HD2 LYS A 89 -2.669 -12.735 1.445 1.00 0.73 H new ATOM 0 HD3 LYS A 89 -3.083 -11.082 1.034 1.00 0.73 H new ATOM 0 HE2 LYS A 89 -4.799 -12.185 -0.063 1.00 1.85 H new ATOM 0 HE3 LYS A 89 -3.622 -12.134 -1.360 1.00 1.85 H new ATOM 0 HZ1 LYS A 89 -4.553 -14.338 -1.109 1.00 2.89 H new ATOM 0 HZ2 LYS A 89 -2.894 -14.364 -0.751 1.00 2.89 H new ATOM 0 HZ3 LYS A 89 -4.034 -14.414 0.506 1.00 2.89 H new ATOM 1014 N GLU A 90 1.410 -11.311 -2.424 1.00 0.42 N ATOM 1015 CA GLU A 90 2.158 -12.411 -2.999 1.00 0.58 C ATOM 1016 C GLU A 90 3.690 -12.185 -2.988 1.00 0.60 C ATOM 1017 O GLU A 90 4.465 -13.092 -3.296 1.00 0.82 O ATOM 1018 CB GLU A 90 1.607 -12.636 -4.407 1.00 0.68 C ATOM 1019 CG GLU A 90 0.414 -13.594 -4.415 1.00 0.98 C ATOM 1020 CD GLU A 90 -0.233 -13.641 -5.801 1.00 1.07 C ATOM 1021 OE1 GLU A 90 0.017 -14.598 -6.573 1.00 2.02 O ATOM 1022 OE2 GLU A 90 -1.025 -12.718 -6.117 1.00 1.66 O ATOM 0 H GLU A 90 1.047 -10.648 -3.109 1.00 0.42 H new ATOM 0 HA GLU A 90 2.025 -13.305 -2.389 1.00 0.58 H new ATOM 0 HB2 GLU A 90 1.306 -11.680 -4.834 1.00 0.68 H new ATOM 0 HB3 GLU A 90 2.396 -13.036 -5.044 1.00 0.68 H new ATOM 0 HG2 GLU A 90 0.742 -14.593 -4.127 1.00 0.98 H new ATOM 0 HG3 GLU A 90 -0.321 -13.274 -3.676 1.00 0.98 H new ATOM 1029 N GLU A 91 4.132 -10.986 -2.604 1.00 0.49 N ATOM 1030 CA GLU A 91 5.523 -10.580 -2.415 1.00 0.53 C ATOM 1031 C GLU A 91 5.918 -10.651 -0.934 1.00 0.55 C ATOM 1032 O GLU A 91 6.922 -11.281 -0.589 1.00 0.65 O ATOM 1033 CB GLU A 91 5.666 -9.142 -2.940 1.00 0.57 C ATOM 1034 CG GLU A 91 6.016 -9.037 -4.422 1.00 0.75 C ATOM 1035 CD GLU A 91 5.126 -9.885 -5.352 1.00 2.12 C ATOM 1036 OE1 GLU A 91 5.661 -10.853 -5.952 1.00 2.57 O ATOM 1037 OE2 GLU A 91 3.912 -9.607 -5.506 1.00 3.41 O ATOM 0 H GLU A 91 3.484 -10.224 -2.404 1.00 0.49 H new ATOM 0 HA GLU A 91 6.185 -11.253 -2.959 1.00 0.53 H new ATOM 0 HB2 GLU A 91 4.731 -8.610 -2.763 1.00 0.57 H new ATOM 0 HB3 GLU A 91 6.437 -8.633 -2.361 1.00 0.57 H new ATOM 0 HG2 GLU A 91 5.945 -7.993 -4.726 1.00 0.75 H new ATOM 0 HG3 GLU A 91 7.054 -9.339 -4.559 1.00 0.75 H new ATOM 1044 N ILE A 92 5.116 -10.037 -0.056 1.00 0.52 N ATOM 1045 CA ILE A 92 5.260 -10.031 1.406 1.00 0.57 C ATOM 1046 C ILE A 92 3.852 -10.084 2.012 1.00 0.55 C ATOM 1047 O ILE A 92 3.141 -9.089 2.032 1.00 0.73 O ATOM 1048 CB ILE A 92 6.035 -8.775 1.885 1.00 0.62 C ATOM 1049 CG1 ILE A 92 7.431 -8.711 1.226 1.00 0.84 C ATOM 1050 CG2 ILE A 92 6.150 -8.767 3.422 1.00 0.66 C ATOM 1051 CD1 ILE A 92 8.354 -7.624 1.778 1.00 0.96 C ATOM 0 H ILE A 92 4.304 -9.501 -0.363 1.00 0.52 H new ATOM 0 HA ILE A 92 5.839 -10.895 1.733 1.00 0.57 H new ATOM 0 HB ILE A 92 5.479 -7.888 1.581 1.00 0.62 H new ATOM 0 HG12 ILE A 92 7.919 -9.678 1.348 1.00 0.84 H new ATOM 0 HG13 ILE A 92 7.304 -8.551 0.155 1.00 0.84 H new ATOM 0 HG21 ILE A 92 6.696 -7.879 3.741 1.00 0.66 H new ATOM 0 HG22 ILE A 92 5.153 -8.757 3.861 1.00 0.66 H new ATOM 0 HG23 ILE A 92 6.683 -9.659 3.752 1.00 0.66 H new ATOM 0 HD11 ILE A 92 9.309 -7.657 1.254 1.00 0.96 H new ATOM 0 HD12 ILE A 92 7.894 -6.647 1.631 1.00 0.96 H new ATOM 0 HD13 ILE A 92 8.518 -7.792 2.842 1.00 0.96 H new ATOM 1063 N LYS A 93 3.431 -11.238 2.534 1.00 0.48 N ATOM 1064 CA LYS A 93 2.067 -11.466 3.038 1.00 0.46 C ATOM 1065 C LYS A 93 1.780 -10.899 4.441 1.00 0.49 C ATOM 1066 O LYS A 93 0.674 -11.044 4.969 1.00 0.55 O ATOM 1067 CB LYS A 93 1.786 -12.974 2.989 1.00 0.56 C ATOM 1068 CG LYS A 93 2.883 -13.836 3.637 1.00 1.48 C ATOM 1069 CD LYS A 93 2.409 -15.234 4.038 1.00 1.64 C ATOM 1070 CE LYS A 93 1.990 -16.097 2.843 1.00 1.85 C ATOM 1071 NZ LYS A 93 1.668 -17.471 3.282 1.00 2.31 N ATOM 0 H LYS A 93 4.034 -12.056 2.622 1.00 0.48 H new ATOM 0 HA LYS A 93 1.392 -10.909 2.388 1.00 0.46 H new ATOM 0 HB2 LYS A 93 0.839 -13.173 3.490 1.00 0.56 H new ATOM 0 HB3 LYS A 93 1.667 -13.277 1.949 1.00 0.56 H new ATOM 0 HG2 LYS A 93 3.717 -13.930 2.942 1.00 1.48 H new ATOM 0 HG3 LYS A 93 3.261 -13.323 4.521 1.00 1.48 H new ATOM 0 HD2 LYS A 93 3.208 -15.740 4.580 1.00 1.64 H new ATOM 0 HD3 LYS A 93 1.567 -15.142 4.724 1.00 1.64 H new ATOM 0 HE2 LYS A 93 1.123 -15.653 2.353 1.00 1.85 H new ATOM 0 HE3 LYS A 93 2.793 -16.123 2.107 1.00 1.85 H new ATOM 0 HZ1 LYS A 93 1.386 -18.041 2.459 1.00 2.31 H new ATOM 0 HZ2 LYS A 93 2.505 -17.898 3.729 1.00 2.31 H new ATOM 0 HZ3 LYS A 93 0.886 -17.442 3.967 1.00 2.31 H new ATOM 1085 N GLU A 94 2.787 -10.306 5.070 1.00 0.60 N ATOM 1086 CA GLU A 94 2.906 -9.933 6.463 1.00 0.70 C ATOM 1087 C GLU A 94 2.084 -8.699 6.909 1.00 0.57 C ATOM 1088 O GLU A 94 2.535 -7.923 7.751 1.00 0.66 O ATOM 1089 CB GLU A 94 4.407 -9.789 6.719 1.00 1.01 C ATOM 1090 CG GLU A 94 5.275 -10.973 6.249 1.00 1.81 C ATOM 1091 CD GLU A 94 6.591 -11.062 7.030 1.00 2.50 C ATOM 1092 OE1 GLU A 94 6.565 -11.572 8.178 1.00 2.91 O ATOM 1093 OE2 GLU A 94 7.668 -10.688 6.497 1.00 3.95 O ATOM 0 H GLU A 94 3.629 -10.049 4.555 1.00 0.60 H new ATOM 0 HA GLU A 94 2.456 -10.708 7.083 1.00 0.70 H new ATOM 0 HB2 GLU A 94 4.758 -8.884 6.223 1.00 1.01 H new ATOM 0 HB3 GLU A 94 4.564 -9.647 7.788 1.00 1.01 H new ATOM 0 HG2 GLU A 94 4.718 -11.902 6.369 1.00 1.81 H new ATOM 0 HG3 GLU A 94 5.490 -10.866 5.186 1.00 1.81 H new ATOM 1100 N MET A 95 0.868 -8.501 6.379 1.00 0.52 N ATOM 1101 CA MET A 95 -0.004 -7.341 6.655 1.00 0.53 C ATOM 1102 C MET A 95 -0.482 -7.184 8.115 1.00 0.53 C ATOM 1103 O MET A 95 -1.118 -6.176 8.433 1.00 0.63 O ATOM 1104 CB MET A 95 -1.168 -7.258 5.647 1.00 0.59 C ATOM 1105 CG MET A 95 -0.706 -6.810 4.251 1.00 0.70 C ATOM 1106 SD MET A 95 0.143 -8.054 3.246 1.00 1.08 S ATOM 1107 CE MET A 95 -1.290 -9.010 2.695 1.00 1.27 C ATOM 0 H MET A 95 0.448 -9.162 5.726 1.00 0.52 H new ATOM 0 HA MET A 95 0.646 -6.478 6.511 1.00 0.53 H new ATOM 0 HB2 MET A 95 -1.649 -8.233 5.571 1.00 0.59 H new ATOM 0 HB3 MET A 95 -1.918 -6.560 6.019 1.00 0.59 H new ATOM 0 HG2 MET A 95 -1.578 -6.461 3.698 1.00 0.70 H new ATOM 0 HG3 MET A 95 -0.041 -5.955 4.369 1.00 0.70 H new ATOM 0 HE1 MET A 95 -0.952 -9.880 2.131 1.00 1.27 H new ATOM 0 HE2 MET A 95 -1.863 -9.340 3.562 1.00 1.27 H new ATOM 0 HE3 MET A 95 -1.920 -8.388 2.059 1.00 1.27 H new ATOM 1117 N HIS A 96 -0.070 -8.052 9.047 1.00 0.50 N ATOM 1118 CA HIS A 96 -0.060 -7.697 10.476 1.00 0.51 C ATOM 1119 C HIS A 96 0.811 -6.453 10.758 1.00 0.43 C ATOM 1120 O HIS A 96 0.505 -5.646 11.634 1.00 0.56 O ATOM 1121 CB HIS A 96 0.341 -8.915 11.333 1.00 0.63 C ATOM 1122 CG HIS A 96 1.825 -9.182 11.473 1.00 1.56 C ATOM 1123 ND1 HIS A 96 2.629 -8.717 12.492 1.00 3.06 N ATOM 1124 CD2 HIS A 96 2.606 -10.006 10.703 1.00 2.31 C ATOM 1125 CE1 HIS A 96 3.849 -9.253 12.356 1.00 3.68 C ATOM 1126 NE2 HIS A 96 3.896 -10.036 11.262 1.00 3.21 N ATOM 0 H HIS A 96 0.258 -8.996 8.843 1.00 0.50 H new ATOM 0 HA HIS A 96 -1.073 -7.417 10.764 1.00 0.51 H new ATOM 0 HB2 HIS A 96 -0.078 -8.783 12.331 1.00 0.63 H new ATOM 0 HB3 HIS A 96 -0.127 -9.802 10.906 1.00 0.63 H new ATOM 0 HD2 HIS A 96 2.286 -10.539 9.820 1.00 2.31 H new ATOM 0 HE1 HIS A 96 4.677 -9.081 13.028 1.00 3.68 H new ATOM 0 HE2 HIS A 96 4.705 -10.548 10.909 1.00 3.21 H new ATOM 1134 N GLY A 97 1.845 -6.247 9.940 1.00 0.37 N ATOM 1135 CA GLY A 97 2.766 -5.111 9.971 1.00 0.39 C ATOM 1136 C GLY A 97 2.240 -3.817 9.349 1.00 0.29 C ATOM 1137 O GLY A 97 2.653 -2.724 9.730 1.00 0.40 O ATOM 0 H GLY A 97 2.074 -6.906 9.196 1.00 0.37 H new ATOM 0 HA2 GLY A 97 3.034 -4.912 11.009 1.00 0.39 H new ATOM 0 HA3 GLY A 97 3.683 -5.395 9.454 1.00 0.39 H new ATOM 1141 N LEU A 98 1.364 -3.917 8.357 1.00 0.30 N ATOM 1142 CA LEU A 98 1.145 -2.839 7.387 1.00 0.32 C ATOM 1143 C LEU A 98 0.027 -1.869 7.806 1.00 0.33 C ATOM 1144 O LEU A 98 -1.128 -2.251 7.993 1.00 0.57 O ATOM 1145 CB LEU A 98 0.988 -3.413 5.979 1.00 0.43 C ATOM 1146 CG LEU A 98 2.384 -3.693 5.381 1.00 0.60 C ATOM 1147 CD1 LEU A 98 3.035 -5.005 5.794 1.00 1.62 C ATOM 1148 CD2 LEU A 98 2.301 -3.645 3.877 1.00 1.07 C ATOM 0 H LEU A 98 0.785 -4.742 8.198 1.00 0.30 H new ATOM 0 HA LEU A 98 2.035 -2.211 7.370 1.00 0.32 H new ATOM 0 HB2 LEU A 98 0.403 -4.332 6.012 1.00 0.43 H new ATOM 0 HB3 LEU A 98 0.443 -2.712 5.347 1.00 0.43 H new ATOM 0 HG LEU A 98 3.024 -2.911 5.790 1.00 0.60 H new ATOM 0 HD11 LEU A 98 4.010 -5.094 5.314 1.00 1.62 H new ATOM 0 HD12 LEU A 98 3.160 -5.024 6.877 1.00 1.62 H new ATOM 0 HD13 LEU A 98 2.402 -5.838 5.487 1.00 1.62 H new ATOM 0 HD21 LEU A 98 3.285 -3.842 3.452 1.00 1.07 H new ATOM 0 HD22 LEU A 98 1.597 -4.400 3.527 1.00 1.07 H new ATOM 0 HD23 LEU A 98 1.961 -2.658 3.563 1.00 1.07 H new ATOM 1160 N ARG A 99 0.394 -0.590 7.913 1.00 0.34 N ATOM 1161 CA ARG A 99 -0.448 0.552 8.309 1.00 0.33 C ATOM 1162 C ARG A 99 -0.917 1.310 7.059 1.00 0.31 C ATOM 1163 O ARG A 99 -0.142 2.061 6.468 1.00 0.32 O ATOM 1164 CB ARG A 99 0.347 1.420 9.301 1.00 0.35 C ATOM 1165 CG ARG A 99 -0.587 2.330 10.110 1.00 0.47 C ATOM 1166 CD ARG A 99 0.212 3.350 10.923 1.00 0.61 C ATOM 1167 NE ARG A 99 -0.699 4.309 11.572 1.00 1.62 N ATOM 1168 CZ ARG A 99 -0.470 5.197 12.521 1.00 2.12 C ATOM 1169 NH1 ARG A 99 0.695 5.414 13.063 1.00 1.93 N ATOM 1170 NH2 ARG A 99 -1.481 5.906 12.926 1.00 3.28 N ATOM 0 H ARG A 99 1.351 -0.300 7.713 1.00 0.34 H new ATOM 0 HA ARG A 99 -1.355 0.225 8.817 1.00 0.33 H new ATOM 0 HB2 ARG A 99 0.912 0.779 9.978 1.00 0.35 H new ATOM 0 HB3 ARG A 99 1.071 2.027 8.758 1.00 0.35 H new ATOM 0 HG2 ARG A 99 -1.268 2.850 9.436 1.00 0.47 H new ATOM 0 HG3 ARG A 99 -1.200 1.726 10.779 1.00 0.47 H new ATOM 0 HD2 ARG A 99 0.809 2.837 11.677 1.00 0.61 H new ATOM 0 HD3 ARG A 99 0.907 3.881 10.272 1.00 0.61 H new ATOM 0 HE ARG A 99 -1.661 4.282 11.234 1.00 1.62 H new ATOM 0 HH11 ARG A 99 1.508 4.879 12.757 1.00 1.93 H new ATOM 0 HH12 ARG A 99 0.794 6.119 13.793 1.00 1.93 H new ATOM 0 HH21 ARG A 99 -2.402 5.763 12.512 1.00 3.28 H new ATOM 0 HH22 ARG A 99 -1.353 6.605 13.658 1.00 3.28 H new ATOM 1184 N ILE A 100 -2.162 1.080 6.627 1.00 0.31 N ATOM 1185 CA ILE A 100 -2.693 1.565 5.333 1.00 0.30 C ATOM 1186 C ILE A 100 -3.700 2.694 5.476 1.00 0.33 C ATOM 1187 O ILE A 100 -4.533 2.744 6.383 1.00 0.42 O ATOM 1188 CB ILE A 100 -3.263 0.424 4.434 1.00 0.37 C ATOM 1189 CG1 ILE A 100 -2.511 -0.917 4.583 1.00 0.44 C ATOM 1190 CG2 ILE A 100 -3.316 0.864 2.958 1.00 0.42 C ATOM 1191 CD1 ILE A 100 -2.989 -2.024 3.633 1.00 0.60 C ATOM 0 H ILE A 100 -2.843 0.546 7.167 1.00 0.31 H new ATOM 0 HA ILE A 100 -1.822 1.976 4.823 1.00 0.30 H new ATOM 0 HB ILE A 100 -4.277 0.240 4.788 1.00 0.37 H new ATOM 0 HG12 ILE A 100 -1.448 -0.744 4.413 1.00 0.44 H new ATOM 0 HG13 ILE A 100 -2.617 -1.266 5.610 1.00 0.44 H new ATOM 0 HG21 ILE A 100 -3.717 0.052 2.351 1.00 0.42 H new ATOM 0 HG22 ILE A 100 -3.958 1.740 2.862 1.00 0.42 H new ATOM 0 HG23 ILE A 100 -2.311 1.111 2.616 1.00 0.42 H new ATOM 0 HD11 ILE A 100 -2.407 -2.929 3.807 1.00 0.60 H new ATOM 0 HD12 ILE A 100 -4.044 -2.230 3.816 1.00 0.60 H new ATOM 0 HD13 ILE A 100 -2.857 -1.700 2.601 1.00 0.60 H new ATOM 1203 N PHE A 101 -3.581 3.589 4.506 1.00 0.28 N ATOM 1204 CA PHE A 101 -4.260 4.852 4.369 1.00 0.27 C ATOM 1205 C PHE A 101 -4.772 4.978 2.917 1.00 0.28 C ATOM 1206 O PHE A 101 -3.988 4.864 1.973 1.00 0.37 O ATOM 1207 CB PHE A 101 -3.176 5.883 4.685 1.00 0.24 C ATOM 1208 CG PHE A 101 -2.641 5.961 6.103 1.00 0.35 C ATOM 1209 CD1 PHE A 101 -3.129 6.929 6.999 1.00 1.86 C ATOM 1210 CD2 PHE A 101 -1.580 5.124 6.497 1.00 1.84 C ATOM 1211 CE1 PHE A 101 -2.581 7.035 8.289 1.00 1.92 C ATOM 1212 CE2 PHE A 101 -1.031 5.230 7.783 1.00 1.90 C ATOM 1213 CZ PHE A 101 -1.530 6.188 8.682 1.00 0.77 C ATOM 0 H PHE A 101 -2.945 3.425 3.726 1.00 0.28 H new ATOM 0 HA PHE A 101 -5.126 4.975 5.020 1.00 0.27 H new ATOM 0 HB2 PHE A 101 -2.332 5.690 4.023 1.00 0.24 H new ATOM 0 HB3 PHE A 101 -3.568 6.866 4.424 1.00 0.24 H new ATOM 0 HD1 PHE A 101 -3.926 7.592 6.695 1.00 1.86 H new ATOM 0 HD2 PHE A 101 -1.186 4.395 5.804 1.00 1.84 H new ATOM 0 HE1 PHE A 101 -2.968 7.769 8.980 1.00 1.92 H new ATOM 0 HE2 PHE A 101 -0.225 4.576 8.082 1.00 1.90 H new ATOM 0 HZ PHE A 101 -1.107 6.273 9.672 1.00 0.77 H new ATOM 1223 N THR A 102 -6.078 5.182 2.721 1.00 0.30 N ATOM 1224 CA THR A 102 -6.751 5.258 1.404 1.00 0.31 C ATOM 1225 C THR A 102 -7.777 6.383 1.347 1.00 0.25 C ATOM 1226 O THR A 102 -8.318 6.824 2.367 1.00 0.30 O ATOM 1227 CB THR A 102 -7.518 3.962 1.091 1.00 0.40 C ATOM 1228 OG1 THR A 102 -8.381 3.612 2.157 1.00 0.45 O ATOM 1229 CG2 THR A 102 -6.581 2.783 0.847 1.00 0.53 C ATOM 0 H THR A 102 -6.727 5.304 3.499 1.00 0.30 H new ATOM 0 HA THR A 102 -5.953 5.431 0.683 1.00 0.31 H new ATOM 0 HB THR A 102 -8.090 4.164 0.185 1.00 0.40 H new ATOM 0 HG1 THR A 102 -9.311 3.649 1.851 1.00 0.45 H new ATOM 0 HG21 THR A 102 -7.168 1.891 0.630 1.00 0.53 H new ATOM 0 HG22 THR A 102 -5.931 3.004 0.001 1.00 0.53 H new ATOM 0 HG23 THR A 102 -5.974 2.611 1.736 1.00 0.53 H new ATOM 1237 N SER A 103 -8.049 6.829 0.124 1.00 0.31 N ATOM 1238 CA SER A 103 -9.013 7.879 -0.206 1.00 0.26 C ATOM 1239 C SER A 103 -9.289 7.900 -1.720 1.00 0.24 C ATOM 1240 O SER A 103 -8.673 7.150 -2.480 1.00 0.26 O ATOM 1241 CB SER A 103 -8.486 9.249 0.275 1.00 0.28 C ATOM 1242 OG SER A 103 -7.071 9.344 0.244 1.00 0.64 O ATOM 0 H SER A 103 -7.584 6.453 -0.702 1.00 0.31 H new ATOM 0 HA SER A 103 -9.953 7.670 0.305 1.00 0.26 H new ATOM 0 HB2 SER A 103 -8.911 10.035 -0.350 1.00 0.28 H new ATOM 0 HB3 SER A 103 -8.834 9.428 1.292 1.00 0.28 H new ATOM 0 HG SER A 103 -6.810 10.263 0.026 1.00 0.64 H new ATOM 1248 N VAL A 104 -10.191 8.766 -2.189 1.00 0.28 N ATOM 1249 CA VAL A 104 -10.479 8.959 -3.627 1.00 0.33 C ATOM 1250 C VAL A 104 -10.612 10.449 -3.975 1.00 0.46 C ATOM 1251 O VAL A 104 -11.319 11.174 -3.273 1.00 0.52 O ATOM 1252 CB VAL A 104 -11.707 8.125 -4.055 1.00 0.39 C ATOM 1253 CG1 VAL A 104 -12.967 8.360 -3.239 1.00 0.47 C ATOM 1254 CG2 VAL A 104 -12.100 8.331 -5.512 1.00 0.46 C ATOM 0 H VAL A 104 -10.752 9.363 -1.581 1.00 0.28 H new ATOM 0 HA VAL A 104 -9.632 8.589 -4.205 1.00 0.33 H new ATOM 0 HB VAL A 104 -11.349 7.110 -3.881 1.00 0.39 H new ATOM 0 HG11 VAL A 104 -13.770 7.728 -3.619 1.00 0.47 H new ATOM 0 HG12 VAL A 104 -12.775 8.114 -2.195 1.00 0.47 H new ATOM 0 HG13 VAL A 104 -13.261 9.407 -3.317 1.00 0.47 H new ATOM 0 HG21 VAL A 104 -12.969 7.716 -5.745 1.00 0.46 H new ATOM 0 HG22 VAL A 104 -12.343 9.380 -5.678 1.00 0.46 H new ATOM 0 HG23 VAL A 104 -11.269 8.045 -6.157 1.00 0.46 H new ATOM 1264 N PRO A 105 -9.951 10.941 -5.042 1.00 0.57 N ATOM 1265 CA PRO A 105 -9.961 12.353 -5.403 1.00 0.82 C ATOM 1266 C PRO A 105 -11.282 12.750 -6.066 1.00 0.95 C ATOM 1267 O PRO A 105 -11.519 12.511 -7.253 1.00 1.25 O ATOM 1268 CB PRO A 105 -8.750 12.540 -6.307 1.00 0.94 C ATOM 1269 CG PRO A 105 -8.628 11.189 -7.009 1.00 0.73 C ATOM 1270 CD PRO A 105 -9.106 10.200 -5.966 1.00 0.55 C ATOM 0 HA PRO A 105 -9.893 13.007 -4.534 1.00 0.82 H new ATOM 0 HB2 PRO A 105 -8.900 13.352 -7.019 1.00 0.94 H new ATOM 0 HB3 PRO A 105 -7.853 12.779 -5.735 1.00 0.94 H new ATOM 0 HG2 PRO A 105 -9.240 11.149 -7.910 1.00 0.73 H new ATOM 0 HG3 PRO A 105 -7.601 10.986 -7.312 1.00 0.73 H new ATOM 0 HD2 PRO A 105 -9.662 9.386 -6.431 1.00 0.55 H new ATOM 0 HD3 PRO A 105 -8.262 9.751 -5.443 1.00 0.55 H new