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 82 GLN : amide:sc= 0.775 X(o=1.4,f=1.4) USER MOD Set 1.2: A 86 GLN : amide:sc= 0.598 X(o=1.4,f=1.4) USER MOD Set 2.1: A 80 GLN : amide:sc= 1.21 K(o=2.5,f=1.2) USER MOD Set 2.2: A 102 THR OG1 : rot 119:sc= 1.29 USER MOD Set 3.1: A 30 THR OG1 : rot 167:sc= 1.54 USER MOD Set 3.2: A 63 TYR OH : rot 148:sc= 2.17 USER MOD Single : A 29 GLN : amide:sc= 0.602 K(o=0.6,f=-0.061) USER MOD Single : A 37 THR OG1 : rot 83:sc= 1.31 USER MOD Single : A 38 GLN : amide:sc= 0.59 K(o=0.59,f=-0.14) 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 139:sc= 1.14 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 15:sc= 1.77 USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 62 MET CE :methyl 178:sc= 0 (180deg=-0.00544) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot -143:sc= 1.25 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ -134:sc= 1.19 (180deg=-0.151) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.00562 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 81 HIS : no HD1:sc= -0.0128 X(o=-0.013,f=0) USER MOD Single : A 83 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 85 ASN : amide:sc= -0.208 K(o=-0.21,f=-1.1) 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 95 MET CE :methyl -176:sc= -0.608 (180deg=-0.649) USER MOD Single : A 96 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 103 SER OG : rot 125:sc= 0.696 USER MOD ----------------------------------------------------------------- ATOM 27 N GLN A 29 15.300 2.727 4.981 1.00 0.77 N ATOM 28 CA GLN A 29 14.756 1.976 3.849 1.00 0.58 C ATOM 29 C GLN A 29 15.245 0.528 3.799 1.00 0.62 C ATOM 30 O GLN A 29 16.426 0.239 4.009 1.00 1.01 O ATOM 31 CB GLN A 29 15.049 2.711 2.519 1.00 0.69 C ATOM 32 CG GLN A 29 13.724 3.012 1.813 1.00 0.87 C ATOM 33 CD GLN A 29 13.774 4.128 0.781 1.00 1.50 C ATOM 34 OE1 GLN A 29 14.793 4.465 0.184 1.00 2.08 O ATOM 35 NE2 GLN A 29 12.640 4.736 0.545 1.00 1.98 N ATOM 0 HA GLN A 29 13.677 1.926 3.994 1.00 0.58 H new ATOM 0 HB2 GLN A 29 15.591 3.637 2.712 1.00 0.69 H new ATOM 0 HB3 GLN A 29 15.684 2.096 1.881 1.00 0.69 H new ATOM 0 HG2 GLN A 29 13.378 2.102 1.323 1.00 0.87 H new ATOM 0 HG3 GLN A 29 12.980 3.270 2.567 1.00 0.87 H new ATOM 0 HE21 GLN A 29 11.796 4.453 1.043 1.00 1.98 H new ATOM 0 HE22 GLN A 29 12.600 5.493 -0.137 1.00 1.98 H new ATOM 44 N THR A 30 14.312 -0.366 3.481 1.00 0.44 N ATOM 45 CA THR A 30 14.519 -1.816 3.314 1.00 0.38 C ATOM 46 C THR A 30 14.585 -2.213 1.830 1.00 0.47 C ATOM 47 O THR A 30 14.356 -1.386 0.942 1.00 0.61 O ATOM 48 CB THR A 30 13.431 -2.632 4.029 1.00 0.42 C ATOM 49 OG1 THR A 30 12.179 -2.353 3.468 1.00 0.46 O ATOM 50 CG2 THR A 30 13.362 -2.359 5.529 1.00 0.57 C ATOM 0 H THR A 30 13.342 -0.093 3.324 1.00 0.44 H new ATOM 0 HA THR A 30 15.479 -2.048 3.775 1.00 0.38 H new ATOM 0 HB THR A 30 13.698 -3.680 3.894 1.00 0.42 H new ATOM 0 HG1 THR A 30 11.528 -3.020 3.772 1.00 0.46 H new ATOM 0 HG21 THR A 30 12.574 -2.967 5.974 1.00 0.57 H new ATOM 0 HG22 THR A 30 14.317 -2.611 5.989 1.00 0.57 H new ATOM 0 HG23 THR A 30 13.145 -1.304 5.697 1.00 0.57 H new ATOM 58 N GLU A 31 14.841 -3.487 1.520 1.00 0.59 N ATOM 59 CA GLU A 31 14.602 -4.052 0.182 1.00 0.72 C ATOM 60 C GLU A 31 13.100 -4.128 -0.156 1.00 0.53 C ATOM 61 O GLU A 31 12.712 -3.941 -1.314 1.00 0.52 O ATOM 62 CB GLU A 31 15.204 -5.463 0.115 1.00 1.06 C ATOM 63 CG GLU A 31 16.736 -5.487 0.122 1.00 1.51 C ATOM 64 CD GLU A 31 17.245 -6.927 0.250 1.00 2.76 C ATOM 65 OE1 GLU A 31 17.269 -7.675 -0.755 1.00 3.38 O ATOM 66 OE2 GLU A 31 17.633 -7.334 1.372 1.00 4.13 O ATOM 0 H GLU A 31 15.220 -4.159 2.187 1.00 0.59 H new ATOM 0 HA GLU A 31 15.075 -3.393 -0.546 1.00 0.72 H new ATOM 0 HB2 GLU A 31 14.838 -6.044 0.961 1.00 1.06 H new ATOM 0 HB3 GLU A 31 14.847 -5.957 -0.789 1.00 1.06 H new ATOM 0 HG2 GLU A 31 17.118 -5.039 -0.796 1.00 1.51 H new ATOM 0 HG3 GLU A 31 17.112 -4.886 0.950 1.00 1.51 H new ATOM 73 N GLY A 32 12.258 -4.381 0.856 1.00 0.46 N ATOM 74 CA GLY A 32 10.803 -4.490 0.732 1.00 0.37 C ATOM 75 C GLY A 32 10.097 -3.165 0.421 1.00 0.27 C ATOM 76 O GLY A 32 9.185 -3.144 -0.398 1.00 0.27 O ATOM 0 H GLY A 32 12.584 -4.519 1.812 1.00 0.46 H new ATOM 0 HA2 GLY A 32 10.570 -5.207 -0.055 1.00 0.37 H new ATOM 0 HA3 GLY A 32 10.400 -4.894 1.661 1.00 0.37 H new ATOM 80 N GLU A 33 10.538 -2.047 1.001 1.00 0.25 N ATOM 81 CA GLU A 33 9.954 -0.713 0.816 1.00 0.25 C ATOM 82 C GLU A 33 9.826 -0.325 -0.669 1.00 0.25 C ATOM 83 O GLU A 33 8.752 0.045 -1.158 1.00 0.27 O ATOM 84 CB GLU A 33 10.869 0.273 1.576 1.00 0.25 C ATOM 85 CG GLU A 33 10.138 1.397 2.301 1.00 0.33 C ATOM 86 CD GLU A 33 10.184 2.730 1.553 1.00 0.42 C ATOM 87 OE1 GLU A 33 10.540 3.742 2.196 1.00 1.39 O ATOM 88 OE2 GLU A 33 9.939 2.796 0.329 1.00 1.09 O ATOM 0 H GLU A 33 11.338 -2.043 1.634 1.00 0.25 H new ATOM 0 HA GLU A 33 8.936 -0.692 1.205 1.00 0.25 H new ATOM 0 HB2 GLU A 33 11.457 -0.287 2.303 1.00 0.25 H new ATOM 0 HB3 GLU A 33 11.572 0.713 0.868 1.00 0.25 H new ATOM 0 HG2 GLU A 33 9.098 1.108 2.450 1.00 0.33 H new ATOM 0 HG3 GLU A 33 10.577 1.528 3.290 1.00 0.33 H new ATOM 95 N LEU A 34 10.919 -0.513 -1.413 1.00 0.27 N ATOM 96 CA LEU A 34 11.040 -0.195 -2.833 1.00 0.32 C ATOM 97 C LEU A 34 10.201 -1.152 -3.677 1.00 0.29 C ATOM 98 O LEU A 34 9.405 -0.719 -4.506 1.00 0.30 O ATOM 99 CB LEU A 34 12.516 -0.316 -3.249 1.00 0.38 C ATOM 100 CG LEU A 34 13.537 0.296 -2.279 1.00 0.41 C ATOM 101 CD1 LEU A 34 14.947 0.178 -2.846 1.00 0.52 C ATOM 102 CD2 LEU A 34 13.271 1.773 -1.981 1.00 0.46 C ATOM 0 H LEU A 34 11.776 -0.907 -1.025 1.00 0.27 H new ATOM 0 HA LEU A 34 10.680 0.821 -2.997 1.00 0.32 H new ATOM 0 HB2 LEU A 34 12.752 -1.372 -3.376 1.00 0.38 H new ATOM 0 HB3 LEU A 34 12.639 0.158 -4.223 1.00 0.38 H new ATOM 0 HG LEU A 34 13.438 -0.266 -1.350 1.00 0.41 H new ATOM 0 HD11 LEU A 34 15.658 0.617 -2.146 1.00 0.52 H new ATOM 0 HD12 LEU A 34 15.190 -0.873 -3.000 1.00 0.52 H new ATOM 0 HD13 LEU A 34 15.002 0.706 -3.798 1.00 0.52 H new ATOM 0 HD21 LEU A 34 14.027 2.147 -1.290 1.00 0.46 H new ATOM 0 HD22 LEU A 34 13.313 2.345 -2.908 1.00 0.46 H new ATOM 0 HD23 LEU A 34 12.284 1.882 -1.532 1.00 0.46 H new ATOM 114 N ARG A 35 10.351 -2.449 -3.398 1.00 0.30 N ATOM 115 CA ARG A 35 9.669 -3.586 -4.030 1.00 0.32 C ATOM 116 C ARG A 35 8.159 -3.411 -4.000 1.00 0.26 C ATOM 117 O ARG A 35 7.490 -3.514 -5.029 1.00 0.30 O ATOM 118 CB ARG A 35 10.087 -4.843 -3.262 1.00 0.42 C ATOM 119 CG ARG A 35 9.330 -6.104 -3.702 1.00 0.49 C ATOM 120 CD ARG A 35 10.288 -7.100 -4.363 1.00 0.66 C ATOM 121 NE ARG A 35 11.326 -7.608 -3.440 1.00 1.64 N ATOM 122 CZ ARG A 35 11.172 -8.263 -2.304 1.00 2.47 C ATOM 123 NH1 ARG A 35 10.051 -8.810 -1.944 1.00 3.88 N ATOM 124 NH2 ARG A 35 12.158 -8.388 -1.472 1.00 3.31 N ATOM 0 H ARG A 35 10.999 -2.757 -2.672 1.00 0.30 H new ATOM 0 HA ARG A 35 9.951 -3.661 -5.080 1.00 0.32 H new ATOM 0 HB2 ARG A 35 11.157 -5.004 -3.397 1.00 0.42 H new ATOM 0 HB3 ARG A 35 9.921 -4.681 -2.197 1.00 0.42 H new ATOM 0 HG2 ARG A 35 8.852 -6.568 -2.839 1.00 0.49 H new ATOM 0 HG3 ARG A 35 8.537 -5.835 -4.400 1.00 0.49 H new ATOM 0 HD2 ARG A 35 9.715 -7.941 -4.754 1.00 0.66 H new ATOM 0 HD3 ARG A 35 10.771 -6.620 -5.214 1.00 0.66 H new ATOM 0 HE ARG A 35 12.291 -7.428 -3.719 1.00 1.64 H new ATOM 0 HH11 ARG A 35 9.234 -8.745 -2.551 1.00 3.88 H new ATOM 0 HH12 ARG A 35 9.988 -9.305 -1.054 1.00 3.88 H new ATOM 0 HH21 ARG A 35 13.066 -7.978 -1.692 1.00 3.31 H new ATOM 0 HH22 ARG A 35 12.026 -8.896 -0.598 1.00 3.31 H new ATOM 138 N VAL A 36 7.646 -3.125 -2.810 1.00 0.22 N ATOM 139 CA VAL A 36 6.232 -2.866 -2.558 1.00 0.21 C ATOM 140 C VAL A 36 5.825 -1.620 -3.334 1.00 0.21 C ATOM 141 O VAL A 36 4.852 -1.668 -4.084 1.00 0.23 O ATOM 142 CB VAL A 36 5.963 -2.694 -1.047 1.00 0.21 C ATOM 143 CG1 VAL A 36 4.580 -2.093 -0.759 1.00 0.23 C ATOM 144 CG2 VAL A 36 6.059 -4.051 -0.341 1.00 0.21 C ATOM 0 H VAL A 36 8.218 -3.065 -1.968 1.00 0.22 H new ATOM 0 HA VAL A 36 5.636 -3.715 -2.893 1.00 0.21 H new ATOM 0 HB VAL A 36 6.719 -2.005 -0.671 1.00 0.21 H new ATOM 0 HG11 VAL A 36 4.443 -1.994 0.318 1.00 0.23 H new ATOM 0 HG12 VAL A 36 4.506 -1.111 -1.226 1.00 0.23 H new ATOM 0 HG13 VAL A 36 3.808 -2.747 -1.164 1.00 0.23 H new ATOM 0 HG21 VAL A 36 5.868 -3.921 0.724 1.00 0.21 H new ATOM 0 HG22 VAL A 36 5.320 -4.733 -0.762 1.00 0.21 H new ATOM 0 HG23 VAL A 36 7.057 -4.465 -0.483 1.00 0.21 H new ATOM 154 N THR A 37 6.607 -0.534 -3.236 1.00 0.22 N ATOM 155 CA THR A 37 6.300 0.718 -3.943 1.00 0.25 C ATOM 156 C THR A 37 6.180 0.517 -5.452 1.00 0.27 C ATOM 157 O THR A 37 5.286 1.086 -6.072 1.00 0.30 O ATOM 158 CB THR A 37 7.327 1.829 -3.675 1.00 0.29 C ATOM 159 OG1 THR A 37 7.532 2.111 -2.311 1.00 0.28 O ATOM 160 CG2 THR A 37 6.956 3.164 -4.317 1.00 0.43 C ATOM 0 H THR A 37 7.457 -0.498 -2.673 1.00 0.22 H new ATOM 0 HA THR A 37 5.337 1.032 -3.541 1.00 0.25 H new ATOM 0 HB THR A 37 8.232 1.413 -4.117 1.00 0.29 H new ATOM 0 HG1 THR A 37 8.179 1.475 -1.939 1.00 0.28 H new ATOM 0 HG21 THR A 37 7.723 3.903 -4.088 1.00 0.43 H new ATOM 0 HG22 THR A 37 6.882 3.040 -5.397 1.00 0.43 H new ATOM 0 HG23 THR A 37 5.997 3.503 -3.924 1.00 0.43 H new ATOM 168 N GLN A 38 7.030 -0.326 -6.042 1.00 0.27 N ATOM 169 CA GLN A 38 7.006 -0.600 -7.481 1.00 0.29 C ATOM 170 C GLN A 38 5.689 -1.253 -7.931 1.00 0.31 C ATOM 171 O GLN A 38 5.138 -0.878 -8.968 1.00 0.40 O ATOM 172 CB GLN A 38 8.180 -1.512 -7.869 1.00 0.34 C ATOM 173 CG GLN A 38 9.611 -0.957 -7.728 1.00 0.55 C ATOM 174 CD GLN A 38 9.727 0.565 -7.744 1.00 0.77 C ATOM 175 OE1 GLN A 38 9.646 1.212 -8.780 1.00 1.85 O ATOM 176 NE2 GLN A 38 9.879 1.195 -6.600 1.00 0.68 N ATOM 0 H GLN A 38 7.754 -0.838 -5.537 1.00 0.27 H new ATOM 0 HA GLN A 38 7.094 0.362 -7.986 1.00 0.29 H new ATOM 0 HB2 GLN A 38 8.113 -2.417 -7.265 1.00 0.34 H new ATOM 0 HB3 GLN A 38 8.040 -1.811 -8.908 1.00 0.34 H new ATOM 0 HG2 GLN A 38 10.036 -1.327 -6.795 1.00 0.55 H new ATOM 0 HG3 GLN A 38 10.220 -1.360 -8.537 1.00 0.55 H new ATOM 0 HE21 GLN A 38 9.948 0.665 -5.731 1.00 0.68 H new ATOM 0 HE22 GLN A 38 9.928 2.214 -6.581 1.00 0.68 H new ATOM 185 N ILE A 39 5.166 -2.197 -7.145 1.00 0.27 N ATOM 186 CA ILE A 39 3.913 -2.912 -7.458 1.00 0.27 C ATOM 187 C ILE A 39 2.683 -2.049 -7.139 1.00 0.26 C ATOM 188 O ILE A 39 1.667 -2.124 -7.832 1.00 0.29 O ATOM 189 CB ILE A 39 3.877 -4.270 -6.723 1.00 0.32 C ATOM 190 CG1 ILE A 39 5.108 -5.140 -7.076 1.00 0.27 C ATOM 191 CG2 ILE A 39 2.582 -5.001 -7.114 1.00 0.44 C ATOM 192 CD1 ILE A 39 5.266 -6.384 -6.196 1.00 0.49 C ATOM 0 H ILE A 39 5.597 -2.493 -6.269 1.00 0.27 H new ATOM 0 HA ILE A 39 3.883 -3.112 -8.529 1.00 0.27 H new ATOM 0 HB ILE A 39 3.904 -4.093 -5.648 1.00 0.32 H new ATOM 0 HG12 ILE A 39 5.033 -5.452 -8.118 1.00 0.27 H new ATOM 0 HG13 ILE A 39 6.007 -4.530 -6.990 1.00 0.27 H new ATOM 0 HG21 ILE A 39 2.539 -5.963 -6.604 1.00 0.44 H new ATOM 0 HG22 ILE A 39 1.722 -4.398 -6.824 1.00 0.44 H new ATOM 0 HG23 ILE A 39 2.566 -5.161 -8.192 1.00 0.44 H new ATOM 0 HD11 ILE A 39 6.151 -6.940 -6.507 1.00 0.49 H new ATOM 0 HD12 ILE A 39 5.375 -6.081 -5.154 1.00 0.49 H new ATOM 0 HD13 ILE A 39 4.385 -7.017 -6.300 1.00 0.49 H new ATOM 204 N LEU A 40 2.775 -1.162 -6.143 1.00 0.26 N ATOM 205 CA LEU A 40 1.718 -0.186 -5.866 1.00 0.29 C ATOM 206 C LEU A 40 1.358 0.682 -7.083 1.00 0.37 C ATOM 207 O LEU A 40 0.178 0.920 -7.336 1.00 0.44 O ATOM 208 CB LEU A 40 2.124 0.696 -4.674 1.00 0.29 C ATOM 209 CG LEU A 40 1.993 0.004 -3.308 1.00 0.33 C ATOM 210 CD1 LEU A 40 2.218 1.061 -2.232 1.00 0.44 C ATOM 211 CD2 LEU A 40 0.644 -0.677 -3.055 1.00 0.35 C ATOM 0 H LEU A 40 3.575 -1.101 -5.513 1.00 0.26 H new ATOM 0 HA LEU A 40 0.819 -0.751 -5.620 1.00 0.29 H new ATOM 0 HB2 LEU A 40 3.157 1.017 -4.809 1.00 0.29 H new ATOM 0 HB3 LEU A 40 1.508 1.595 -4.674 1.00 0.29 H new ATOM 0 HG LEU A 40 2.734 -0.795 -3.287 1.00 0.33 H new ATOM 0 HD11 LEU A 40 2.132 0.602 -1.247 1.00 0.44 H new ATOM 0 HD12 LEU A 40 3.213 1.490 -2.346 1.00 0.44 H new ATOM 0 HD13 LEU A 40 1.470 1.847 -2.332 1.00 0.44 H new ATOM 0 HD21 LEU A 40 0.648 -1.136 -2.067 1.00 0.35 H new ATOM 0 HD22 LEU A 40 -0.153 0.064 -3.107 1.00 0.35 H new ATOM 0 HD23 LEU A 40 0.476 -1.444 -3.811 1.00 0.35 H new ATOM 223 N LYS A 41 2.346 1.103 -7.876 1.00 0.39 N ATOM 224 CA LYS A 41 2.116 1.940 -9.074 1.00 0.50 C ATOM 225 C LYS A 41 1.306 1.237 -10.160 1.00 0.55 C ATOM 226 O LYS A 41 0.616 1.893 -10.926 1.00 0.76 O ATOM 227 CB LYS A 41 3.419 2.476 -9.668 1.00 0.58 C ATOM 228 CG LYS A 41 4.283 3.066 -8.562 1.00 0.61 C ATOM 229 CD LYS A 41 5.237 4.159 -9.045 1.00 0.79 C ATOM 230 CE LYS A 41 6.057 4.647 -7.846 1.00 1.07 C ATOM 231 NZ LYS A 41 7.184 5.527 -8.234 1.00 1.32 N ATOM 0 H LYS A 41 3.328 0.879 -7.714 1.00 0.39 H new ATOM 0 HA LYS A 41 1.523 2.780 -8.713 1.00 0.50 H new ATOM 0 HB2 LYS A 41 3.956 1.674 -10.174 1.00 0.58 H new ATOM 0 HB3 LYS A 41 3.202 3.237 -10.418 1.00 0.58 H new ATOM 0 HG2 LYS A 41 3.636 3.477 -7.787 1.00 0.61 H new ATOM 0 HG3 LYS A 41 4.864 2.267 -8.101 1.00 0.61 H new ATOM 0 HD2 LYS A 41 5.895 3.772 -9.823 1.00 0.79 H new ATOM 0 HD3 LYS A 41 4.677 4.985 -9.483 1.00 0.79 H new ATOM 0 HE2 LYS A 41 5.403 5.185 -7.160 1.00 1.07 H new ATOM 0 HE3 LYS A 41 6.446 3.785 -7.304 1.00 1.07 H new ATOM 0 HZ1 LYS A 41 7.701 5.825 -7.382 1.00 1.32 H new ATOM 0 HZ2 LYS A 41 7.827 5.009 -8.866 1.00 1.32 H new ATOM 0 HZ3 LYS A 41 6.816 6.366 -8.726 1.00 1.32 H new ATOM 245 N GLU A 42 1.359 -0.092 -10.202 1.00 0.43 N ATOM 246 CA GLU A 42 0.715 -0.952 -11.162 1.00 0.46 C ATOM 247 C GLU A 42 -0.674 -1.411 -10.776 1.00 0.46 C ATOM 248 O GLU A 42 -1.531 -1.556 -11.656 1.00 0.52 O ATOM 249 CB GLU A 42 1.581 -2.179 -11.230 1.00 0.48 C ATOM 250 CG GLU A 42 2.783 -2.137 -12.136 1.00 0.59 C ATOM 251 CD GLU A 42 3.470 -3.501 -12.276 1.00 1.09 C ATOM 252 OE1 GLU A 42 2.880 -4.435 -12.874 1.00 2.25 O ATOM 253 OE2 GLU A 42 4.629 -3.672 -11.825 1.00 1.61 O ATOM 0 H GLU A 42 1.893 -0.622 -9.514 1.00 0.43 H new ATOM 0 HA GLU A 42 0.603 -0.397 -12.093 1.00 0.46 H new ATOM 0 HB2 GLU A 42 1.929 -2.400 -10.221 1.00 0.48 H new ATOM 0 HB3 GLU A 42 0.955 -3.015 -11.542 1.00 0.48 H new ATOM 0 HG2 GLU A 42 2.477 -1.787 -13.122 1.00 0.59 H new ATOM 0 HG3 GLU A 42 3.499 -1.413 -11.748 1.00 0.59 H new ATOM 260 N LYS A 43 -0.917 -1.650 -9.480 1.00 0.43 N ATOM 261 CA LYS A 43 -2.288 -1.837 -9.043 1.00 0.43 C ATOM 262 C LYS A 43 -3.053 -0.517 -8.997 1.00 0.42 C ATOM 263 O LYS A 43 -4.281 -0.534 -9.119 1.00 0.47 O ATOM 264 CB LYS A 43 -2.387 -2.612 -7.725 1.00 0.42 C ATOM 265 CG LYS A 43 -2.003 -4.089 -7.833 1.00 0.63 C ATOM 266 CD LYS A 43 -2.951 -4.896 -8.734 1.00 1.11 C ATOM 267 CE LYS A 43 -2.405 -6.290 -9.051 1.00 1.46 C ATOM 268 NZ LYS A 43 -3.393 -7.089 -9.812 1.00 2.23 N ATOM 0 H LYS A 43 -0.208 -1.715 -8.750 1.00 0.43 H new ATOM 0 HA LYS A 43 -2.772 -2.460 -9.795 1.00 0.43 H new ATOM 0 HB2 LYS A 43 -1.743 -2.134 -6.987 1.00 0.42 H new ATOM 0 HB3 LYS A 43 -3.408 -2.541 -7.351 1.00 0.42 H new ATOM 0 HG2 LYS A 43 -0.988 -4.166 -8.223 1.00 0.63 H new ATOM 0 HG3 LYS A 43 -1.996 -4.530 -6.836 1.00 0.63 H new ATOM 0 HD2 LYS A 43 -3.921 -4.991 -8.245 1.00 1.11 H new ATOM 0 HD3 LYS A 43 -3.115 -4.352 -9.664 1.00 1.11 H new ATOM 0 HE2 LYS A 43 -1.484 -6.201 -9.627 1.00 1.46 H new ATOM 0 HE3 LYS A 43 -2.153 -6.805 -8.124 1.00 1.46 H new ATOM 0 HZ1 LYS A 43 -2.997 -8.029 -10.014 1.00 2.23 H new ATOM 0 HZ2 LYS A 43 -4.262 -7.192 -9.251 1.00 2.23 H new ATOM 0 HZ3 LYS A 43 -3.614 -6.607 -10.707 1.00 2.23 H new ATOM 282 N PHE A 44 -2.329 0.606 -8.885 1.00 0.38 N ATOM 283 CA PHE A 44 -2.914 1.942 -8.815 1.00 0.38 C ATOM 284 C PHE A 44 -2.318 3.018 -9.762 1.00 0.43 C ATOM 285 O PHE A 44 -1.931 4.102 -9.316 1.00 0.39 O ATOM 286 CB PHE A 44 -2.992 2.364 -7.330 1.00 0.31 C ATOM 287 CG PHE A 44 -3.571 1.306 -6.401 1.00 0.27 C ATOM 288 CD1 PHE A 44 -4.967 1.187 -6.289 1.00 1.59 C ATOM 289 CD2 PHE A 44 -2.739 0.387 -5.725 1.00 1.40 C ATOM 290 CE1 PHE A 44 -5.525 0.140 -5.539 1.00 1.57 C ATOM 291 CE2 PHE A 44 -3.296 -0.675 -4.992 1.00 1.43 C ATOM 292 CZ PHE A 44 -4.691 -0.795 -4.906 1.00 0.26 C ATOM 0 H PHE A 44 -1.310 0.606 -8.840 1.00 0.38 H new ATOM 0 HA PHE A 44 -3.920 1.872 -9.230 1.00 0.38 H new ATOM 0 HB2 PHE A 44 -1.990 2.622 -6.986 1.00 0.31 H new ATOM 0 HB3 PHE A 44 -3.598 3.267 -7.254 1.00 0.31 H new ATOM 0 HD1 PHE A 44 -5.611 1.902 -6.780 1.00 1.59 H new ATOM 0 HD2 PHE A 44 -1.666 0.501 -5.772 1.00 1.40 H new ATOM 0 HE1 PHE A 44 -6.598 0.054 -5.449 1.00 1.57 H new ATOM 0 HE2 PHE A 44 -2.656 -1.392 -4.500 1.00 1.43 H new ATOM 0 HZ PHE A 44 -5.126 -1.612 -4.349 1.00 0.26 H new ATOM 302 N PRO A 45 -2.276 2.788 -11.089 1.00 0.56 N ATOM 303 CA PRO A 45 -1.784 3.747 -12.089 1.00 0.64 C ATOM 304 C PRO A 45 -2.654 4.993 -12.282 1.00 0.63 C ATOM 305 O PRO A 45 -2.160 6.011 -12.781 1.00 0.79 O ATOM 306 CB PRO A 45 -1.649 2.951 -13.391 1.00 0.76 C ATOM 307 CG PRO A 45 -2.636 1.804 -13.210 1.00 0.74 C ATOM 308 CD PRO A 45 -2.486 1.506 -11.730 1.00 0.62 C ATOM 0 HA PRO A 45 -0.837 4.164 -11.745 1.00 0.64 H new ATOM 0 HB2 PRO A 45 -1.896 3.560 -14.261 1.00 0.76 H new ATOM 0 HB3 PRO A 45 -0.632 2.586 -13.535 1.00 0.76 H new ATOM 0 HG2 PRO A 45 -3.654 2.094 -13.469 1.00 0.74 H new ATOM 0 HG3 PRO A 45 -2.383 0.944 -13.829 1.00 0.74 H new ATOM 0 HD2 PRO A 45 -3.376 1.014 -11.338 1.00 0.62 H new ATOM 0 HD3 PRO A 45 -1.646 0.836 -11.549 1.00 0.62 H new ATOM 316 N ARG A 46 -3.925 4.974 -11.870 1.00 0.53 N ATOM 317 CA ARG A 46 -4.784 6.166 -11.824 1.00 0.54 C ATOM 318 C ARG A 46 -4.574 7.025 -10.567 1.00 0.42 C ATOM 319 O ARG A 46 -5.081 8.147 -10.514 1.00 0.56 O ATOM 320 CB ARG A 46 -6.260 5.757 -11.950 1.00 0.69 C ATOM 321 CG ARG A 46 -6.616 4.905 -13.178 1.00 0.87 C ATOM 322 CD ARG A 46 -6.359 5.591 -14.524 1.00 1.58 C ATOM 323 NE ARG A 46 -6.858 4.751 -15.627 1.00 2.62 N ATOM 324 CZ ARG A 46 -7.115 5.122 -16.864 1.00 3.72 C ATOM 325 NH1 ARG A 46 -6.824 6.296 -17.333 1.00 4.27 N ATOM 326 NH2 ARG A 46 -7.672 4.310 -17.704 1.00 4.86 N ATOM 0 H ARG A 46 -4.393 4.124 -11.556 1.00 0.53 H new ATOM 0 HA ARG A 46 -4.496 6.789 -12.671 1.00 0.54 H new ATOM 0 HB2 ARG A 46 -6.542 5.204 -11.054 1.00 0.69 H new ATOM 0 HB3 ARG A 46 -6.868 6.662 -11.971 1.00 0.69 H new ATOM 0 HG2 ARG A 46 -6.042 3.979 -13.141 1.00 0.87 H new ATOM 0 HG3 ARG A 46 -7.669 4.629 -13.120 1.00 0.87 H new ATOM 0 HD2 ARG A 46 -6.853 6.563 -14.545 1.00 1.58 H new ATOM 0 HD3 ARG A 46 -5.292 5.773 -14.650 1.00 1.58 H new ATOM 0 HE ARG A 46 -7.023 3.769 -15.407 1.00 2.62 H new ATOM 0 HH11 ARG A 46 -6.372 6.987 -16.734 1.00 4.27 H new ATOM 0 HH12 ARG A 46 -7.047 6.528 -18.301 1.00 4.27 H new ATOM 0 HH21 ARG A 46 -7.920 3.365 -17.412 1.00 4.86 H new ATOM 0 HH22 ARG A 46 -7.863 4.615 -18.658 1.00 4.86 H new ATOM 340 N ALA A 47 -3.823 6.532 -9.577 1.00 0.32 N ATOM 341 CA ALA A 47 -3.661 7.174 -8.273 1.00 0.30 C ATOM 342 C ALA A 47 -3.074 8.590 -8.326 1.00 0.36 C ATOM 343 O ALA A 47 -2.164 8.881 -9.113 1.00 0.53 O ATOM 344 CB ALA A 47 -2.806 6.292 -7.361 1.00 0.36 C ATOM 0 H ALA A 47 -3.302 5.659 -9.663 1.00 0.32 H new ATOM 0 HA ALA A 47 -4.669 7.286 -7.873 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -2.689 6.776 -6.392 1.00 0.36 H new ATOM 0 HB2 ALA A 47 -3.293 5.326 -7.228 1.00 0.36 H new ATOM 0 HB3 ALA A 47 -1.825 6.144 -7.813 1.00 0.36 H new ATOM 350 N THR A 48 -3.559 9.435 -7.417 1.00 0.32 N ATOM 351 CA THR A 48 -3.096 10.811 -7.190 1.00 0.34 C ATOM 352 C THR A 48 -2.065 10.865 -6.058 1.00 0.42 C ATOM 353 O THR A 48 -1.156 11.696 -6.111 1.00 0.63 O ATOM 354 CB THR A 48 -4.280 11.724 -6.867 1.00 0.39 C ATOM 355 OG1 THR A 48 -4.915 11.196 -5.734 1.00 0.59 O ATOM 356 CG2 THR A 48 -5.313 11.771 -7.997 1.00 0.46 C ATOM 0 H THR A 48 -4.319 9.171 -6.789 1.00 0.32 H new ATOM 0 HA THR A 48 -2.617 11.161 -8.105 1.00 0.34 H new ATOM 0 HB THR A 48 -3.901 12.735 -6.716 1.00 0.39 H new ATOM 0 HG1 THR A 48 -5.171 11.926 -5.132 1.00 0.59 H new ATOM 0 HG21 THR A 48 -6.131 12.433 -7.715 1.00 0.46 H new ATOM 0 HG22 THR A 48 -4.841 12.144 -8.906 1.00 0.46 H new ATOM 0 HG23 THR A 48 -5.703 10.769 -8.176 1.00 0.46 H new ATOM 364 N ALA A 49 -2.139 9.958 -5.076 1.00 0.31 N ATOM 365 CA ALA A 49 -1.078 9.696 -4.101 1.00 0.28 C ATOM 366 C ALA A 49 -0.714 8.200 -4.060 1.00 0.24 C ATOM 367 O ALA A 49 -1.597 7.351 -4.158 1.00 0.23 O ATOM 368 CB ALA A 49 -1.511 10.214 -2.724 1.00 0.31 C ATOM 0 H ALA A 49 -2.962 9.371 -4.936 1.00 0.31 H new ATOM 0 HA ALA A 49 -0.176 10.228 -4.404 1.00 0.28 H new ATOM 0 HB1 ALA A 49 -0.722 10.019 -1.998 1.00 0.31 H new ATOM 0 HB2 ALA A 49 -1.696 11.287 -2.780 1.00 0.31 H new ATOM 0 HB3 ALA A 49 -2.423 9.704 -2.414 1.00 0.31 H new ATOM 374 N ILE A 50 0.578 7.893 -3.909 1.00 0.27 N ATOM 375 CA ILE A 50 1.170 6.551 -3.737 1.00 0.25 C ATOM 376 C ILE A 50 2.556 6.683 -3.083 1.00 0.26 C ATOM 377 O ILE A 50 3.529 7.061 -3.740 1.00 0.36 O ATOM 378 CB ILE A 50 1.320 5.781 -5.083 1.00 0.26 C ATOM 379 CG1 ILE A 50 1.536 6.709 -6.306 1.00 0.32 C ATOM 380 CG2 ILE A 50 0.137 4.826 -5.310 1.00 0.27 C ATOM 381 CD1 ILE A 50 2.124 5.998 -7.528 1.00 0.48 C ATOM 0 H ILE A 50 1.292 8.622 -3.902 1.00 0.27 H new ATOM 0 HA ILE A 50 0.490 5.981 -3.104 1.00 0.25 H new ATOM 0 HB ILE A 50 2.231 5.190 -4.992 1.00 0.26 H new ATOM 0 HG12 ILE A 50 0.582 7.157 -6.583 1.00 0.32 H new ATOM 0 HG13 ILE A 50 2.199 7.525 -6.018 1.00 0.32 H new ATOM 0 HG21 ILE A 50 0.269 4.302 -6.257 1.00 0.27 H new ATOM 0 HG22 ILE A 50 0.094 4.101 -4.497 1.00 0.27 H new ATOM 0 HG23 ILE A 50 -0.791 5.397 -5.337 1.00 0.27 H new ATOM 0 HD11 ILE A 50 2.245 6.713 -8.342 1.00 0.48 H new ATOM 0 HD12 ILE A 50 3.094 5.574 -7.270 1.00 0.48 H new ATOM 0 HD13 ILE A 50 1.451 5.200 -7.843 1.00 0.48 H new ATOM 393 N LYS A 51 2.656 6.370 -1.787 1.00 0.23 N ATOM 394 CA LYS A 51 3.891 6.485 -0.989 1.00 0.31 C ATOM 395 C LYS A 51 3.970 5.447 0.142 1.00 0.33 C ATOM 396 O LYS A 51 2.940 5.016 0.663 1.00 0.36 O ATOM 397 CB LYS A 51 4.034 7.934 -0.510 1.00 0.42 C ATOM 398 CG LYS A 51 2.904 8.412 0.410 1.00 0.48 C ATOM 399 CD LYS A 51 2.772 9.935 0.395 1.00 0.61 C ATOM 400 CE LYS A 51 2.163 10.423 -0.930 1.00 0.71 C ATOM 401 NZ LYS A 51 1.492 11.734 -0.779 1.00 1.31 N ATOM 0 H LYS A 51 1.864 6.021 -1.247 1.00 0.23 H new ATOM 0 HA LYS A 51 4.749 6.247 -1.617 1.00 0.31 H new ATOM 0 HB2 LYS A 51 4.983 8.038 0.016 1.00 0.42 H new ATOM 0 HB3 LYS A 51 4.079 8.589 -1.380 1.00 0.42 H new ATOM 0 HG2 LYS A 51 1.963 7.962 0.095 1.00 0.48 H new ATOM 0 HG3 LYS A 51 3.095 8.073 1.428 1.00 0.48 H new ATOM 0 HD2 LYS A 51 2.146 10.257 1.227 1.00 0.61 H new ATOM 0 HD3 LYS A 51 3.752 10.390 0.538 1.00 0.61 H new ATOM 0 HE2 LYS A 51 2.947 10.501 -1.683 1.00 0.71 H new ATOM 0 HE3 LYS A 51 1.445 9.687 -1.292 1.00 0.71 H new ATOM 0 HZ1 LYS A 51 1.095 12.028 -1.694 1.00 1.31 H new ATOM 0 HZ2 LYS A 51 0.727 11.654 -0.079 1.00 1.31 H new ATOM 0 HZ3 LYS A 51 2.182 12.442 -0.458 1.00 1.31 H new ATOM 415 N VAL A 52 5.186 5.018 0.485 1.00 0.33 N ATOM 416 CA VAL A 52 5.493 3.891 1.393 1.00 0.27 C ATOM 417 C VAL A 52 6.568 4.278 2.415 1.00 0.25 C ATOM 418 O VAL A 52 7.467 5.056 2.089 1.00 0.33 O ATOM 419 CB VAL A 52 5.955 2.644 0.593 1.00 0.30 C ATOM 420 CG1 VAL A 52 6.056 1.384 1.467 1.00 0.29 C ATOM 421 CG2 VAL A 52 5.029 2.302 -0.589 1.00 0.36 C ATOM 0 H VAL A 52 6.030 5.463 0.124 1.00 0.33 H new ATOM 0 HA VAL A 52 4.576 3.647 1.929 1.00 0.27 H new ATOM 0 HB VAL A 52 6.939 2.926 0.219 1.00 0.30 H new ATOM 0 HG11 VAL A 52 6.383 0.543 0.856 1.00 0.29 H new ATOM 0 HG12 VAL A 52 6.776 1.553 2.267 1.00 0.29 H new ATOM 0 HG13 VAL A 52 5.080 1.161 1.898 1.00 0.29 H new ATOM 0 HG21 VAL A 52 5.409 1.421 -1.106 1.00 0.36 H new ATOM 0 HG22 VAL A 52 4.024 2.100 -0.218 1.00 0.36 H new ATOM 0 HG23 VAL A 52 4.997 3.143 -1.282 1.00 0.36 H new ATOM 431 N THR A 53 6.510 3.734 3.638 1.00 0.22 N ATOM 432 CA THR A 53 7.593 3.877 4.630 1.00 0.22 C ATOM 433 C THR A 53 7.795 2.598 5.423 1.00 0.22 C ATOM 434 O THR A 53 6.859 2.090 6.025 1.00 0.24 O ATOM 435 CB THR A 53 7.258 5.020 5.607 1.00 0.26 C ATOM 436 OG1 THR A 53 7.106 6.255 4.937 1.00 0.34 O ATOM 437 CG2 THR A 53 8.300 5.229 6.692 1.00 0.32 C ATOM 0 H THR A 53 5.717 3.185 3.970 1.00 0.22 H new ATOM 0 HA THR A 53 8.512 4.098 4.087 1.00 0.22 H new ATOM 0 HB THR A 53 6.323 4.703 6.070 1.00 0.26 H new ATOM 0 HG1 THR A 53 6.893 6.956 5.588 1.00 0.34 H new ATOM 0 HG21 THR A 53 7.992 6.050 7.339 1.00 0.32 H new ATOM 0 HG22 THR A 53 8.397 4.318 7.283 1.00 0.32 H new ATOM 0 HG23 THR A 53 9.260 5.468 6.234 1.00 0.32 H new ATOM 445 N ASP A 54 9.031 2.104 5.484 1.00 0.26 N ATOM 446 CA ASP A 54 9.418 1.073 6.449 1.00 0.27 C ATOM 447 C ASP A 54 9.400 1.650 7.872 1.00 0.28 C ATOM 448 O ASP A 54 9.931 2.733 8.151 1.00 0.38 O ATOM 449 CB ASP A 54 10.843 0.572 6.123 1.00 0.36 C ATOM 450 CG ASP A 54 11.442 -0.207 7.306 1.00 0.59 C ATOM 451 OD1 ASP A 54 10.824 -1.200 7.753 1.00 1.63 O ATOM 452 OD2 ASP A 54 12.458 0.268 7.867 1.00 1.81 O ATOM 0 H ASP A 54 9.789 2.404 4.871 1.00 0.26 H new ATOM 0 HA ASP A 54 8.711 0.246 6.387 1.00 0.27 H new ATOM 0 HB2 ASP A 54 10.814 -0.067 5.241 1.00 0.36 H new ATOM 0 HB3 ASP A 54 11.483 1.420 5.881 1.00 0.36 H new ATOM 457 N ILE A 55 8.837 0.870 8.788 1.00 0.27 N ATOM 458 CA ILE A 55 8.741 1.167 10.223 1.00 0.33 C ATOM 459 C ILE A 55 9.297 -0.002 11.072 1.00 0.43 C ATOM 460 O ILE A 55 8.934 -0.188 12.239 1.00 0.56 O ATOM 461 CB ILE A 55 7.312 1.686 10.549 1.00 0.36 C ATOM 462 CG1 ILE A 55 6.189 0.708 10.121 1.00 0.32 C ATOM 463 CG2 ILE A 55 7.121 3.079 9.913 1.00 0.42 C ATOM 464 CD1 ILE A 55 4.792 1.322 9.925 1.00 0.37 C ATOM 0 H ILE A 55 8.415 -0.027 8.546 1.00 0.27 H new ATOM 0 HA ILE A 55 9.394 1.990 10.512 1.00 0.33 H new ATOM 0 HB ILE A 55 7.227 1.761 11.633 1.00 0.36 H new ATOM 0 HG12 ILE A 55 6.488 0.231 9.188 1.00 0.32 H new ATOM 0 HG13 ILE A 55 6.115 -0.079 10.872 1.00 0.32 H new ATOM 0 HG21 ILE A 55 6.120 3.448 10.138 1.00 0.42 H new ATOM 0 HG22 ILE A 55 7.862 3.769 10.318 1.00 0.42 H new ATOM 0 HG23 ILE A 55 7.246 3.006 8.833 1.00 0.42 H new ATOM 0 HD11 ILE A 55 4.091 0.543 9.627 1.00 0.37 H new ATOM 0 HD12 ILE A 55 4.458 1.772 10.860 1.00 0.37 H new ATOM 0 HD13 ILE A 55 4.836 2.087 9.149 1.00 0.37 H new ATOM 476 N SER A 56 10.202 -0.781 10.460 1.00 0.44 N ATOM 477 CA SER A 56 10.787 -2.050 10.914 1.00 0.49 C ATOM 478 C SER A 56 12.265 -2.232 10.549 1.00 0.49 C ATOM 479 O SER A 56 12.658 -3.261 10.010 1.00 0.53 O ATOM 480 CB SER A 56 9.923 -3.232 10.476 1.00 0.55 C ATOM 481 OG SER A 56 9.543 -3.147 9.121 1.00 2.12 O ATOM 0 H SER A 56 10.577 -0.513 9.550 1.00 0.44 H new ATOM 0 HA SER A 56 10.786 -2.013 12.003 1.00 0.49 H new ATOM 0 HB2 SER A 56 10.472 -4.160 10.639 1.00 0.55 H new ATOM 0 HB3 SER A 56 9.030 -3.276 11.099 1.00 0.55 H new ATOM 0 HG SER A 56 10.097 -2.478 8.667 1.00 2.12 H new ATOM 487 N GLY A 57 13.130 -1.283 10.901 1.00 0.68 N ATOM 488 CA GLY A 57 14.557 -1.324 10.548 1.00 0.84 C ATOM 489 C GLY A 57 15.345 -2.580 10.987 1.00 0.91 C ATOM 490 O GLY A 57 16.400 -2.858 10.411 1.00 1.31 O ATOM 0 H GLY A 57 12.865 -0.459 11.441 1.00 0.68 H new ATOM 0 HA2 GLY A 57 14.643 -1.230 9.465 1.00 0.84 H new ATOM 0 HA3 GLY A 57 15.041 -0.449 10.983 1.00 0.84 H new ATOM 494 N GLY A 58 14.849 -3.372 11.949 1.00 0.79 N ATOM 495 CA GLY A 58 15.466 -4.627 12.410 1.00 0.90 C ATOM 496 C GLY A 58 14.922 -5.923 11.778 1.00 0.84 C ATOM 497 O GLY A 58 15.460 -6.998 12.058 1.00 1.00 O ATOM 0 H GLY A 58 13.984 -3.152 12.442 1.00 0.79 H new ATOM 0 HA2 GLY A 58 16.537 -4.574 12.216 1.00 0.90 H new ATOM 0 HA3 GLY A 58 15.341 -4.694 13.491 1.00 0.90 H new ATOM 501 N CYS A 59 13.865 -5.858 10.956 1.00 0.73 N ATOM 502 CA CYS A 59 13.159 -7.034 10.397 1.00 0.75 C ATOM 503 C CYS A 59 12.579 -6.814 8.984 1.00 0.68 C ATOM 504 O CYS A 59 12.428 -7.742 8.184 1.00 0.81 O ATOM 505 CB CYS A 59 11.995 -7.350 11.353 1.00 0.91 C ATOM 506 SG CYS A 59 11.329 -9.005 11.019 1.00 1.48 S ATOM 0 H CYS A 59 13.464 -4.971 10.651 1.00 0.73 H new ATOM 0 HA CYS A 59 13.884 -7.843 10.305 1.00 0.75 H new ATOM 0 HB2 CYS A 59 12.339 -7.292 12.386 1.00 0.91 H new ATOM 0 HB3 CYS A 59 11.208 -6.605 11.236 1.00 0.91 H new ATOM 0 HG CYS A 59 10.350 -9.252 11.838 1.00 1.48 H new ATOM 512 N GLY A 60 12.184 -5.574 8.716 1.00 0.57 N ATOM 513 CA GLY A 60 11.445 -5.075 7.567 1.00 0.54 C ATOM 514 C GLY A 60 10.073 -5.733 7.362 1.00 0.56 C ATOM 515 O GLY A 60 9.683 -5.966 6.219 1.00 0.66 O ATOM 0 H GLY A 60 12.397 -4.818 9.367 1.00 0.57 H new ATOM 0 HA2 GLY A 60 11.306 -4.000 7.679 1.00 0.54 H new ATOM 0 HA3 GLY A 60 12.045 -5.227 6.670 1.00 0.54 H new ATOM 519 N ALA A 61 9.376 -6.083 8.451 1.00 0.58 N ATOM 520 CA ALA A 61 8.072 -6.759 8.444 1.00 0.66 C ATOM 521 C ALA A 61 6.847 -5.835 8.674 1.00 0.63 C ATOM 522 O ALA A 61 5.724 -6.331 8.772 1.00 0.98 O ATOM 523 CB ALA A 61 8.130 -7.907 9.459 1.00 0.88 C ATOM 0 H ALA A 61 9.717 -5.897 9.394 1.00 0.58 H new ATOM 0 HA ALA A 61 7.904 -7.139 7.436 1.00 0.66 H new ATOM 0 HB1 ALA A 61 7.172 -8.428 9.475 1.00 0.88 H new ATOM 0 HB2 ALA A 61 8.918 -8.605 9.175 1.00 0.88 H new ATOM 0 HB3 ALA A 61 8.341 -7.506 10.450 1.00 0.88 H new ATOM 529 N MET A 62 7.035 -4.516 8.788 1.00 0.52 N ATOM 530 CA MET A 62 6.010 -3.480 8.910 1.00 0.38 C ATOM 531 C MET A 62 6.228 -2.312 7.947 1.00 0.30 C ATOM 532 O MET A 62 7.331 -1.777 7.844 1.00 0.30 O ATOM 533 CB MET A 62 6.052 -2.879 10.315 1.00 0.47 C ATOM 534 CG MET A 62 5.594 -3.819 11.418 1.00 0.80 C ATOM 535 SD MET A 62 6.733 -4.019 12.811 1.00 1.56 S ATOM 536 CE MET A 62 6.504 -2.364 13.490 1.00 1.57 C ATOM 0 H MET A 62 7.974 -4.119 8.798 1.00 0.52 H new ATOM 0 HA MET A 62 5.062 -3.968 8.686 1.00 0.38 H new ATOM 0 HB2 MET A 62 7.072 -2.558 10.529 1.00 0.47 H new ATOM 0 HB3 MET A 62 5.427 -1.986 10.333 1.00 0.47 H new ATOM 0 HG2 MET A 62 4.640 -3.459 11.803 1.00 0.80 H new ATOM 0 HG3 MET A 62 5.411 -4.800 10.980 1.00 0.80 H new ATOM 0 HE1 MET A 62 7.095 -2.259 14.400 1.00 1.57 H new ATOM 0 HE2 MET A 62 6.828 -1.623 12.759 1.00 1.57 H new ATOM 0 HE3 MET A 62 5.450 -2.208 13.722 1.00 1.57 H new ATOM 546 N TYR A 63 5.145 -1.822 7.339 1.00 0.27 N ATOM 547 CA TYR A 63 5.201 -0.638 6.486 1.00 0.25 C ATOM 548 C TYR A 63 3.955 0.239 6.562 1.00 0.26 C ATOM 549 O TYR A 63 2.819 -0.225 6.581 1.00 0.35 O ATOM 550 CB TYR A 63 5.402 -1.018 5.022 1.00 0.27 C ATOM 551 CG TYR A 63 6.650 -1.808 4.697 1.00 0.29 C ATOM 552 CD1 TYR A 63 7.828 -1.158 4.293 1.00 1.80 C ATOM 553 CD2 TYR A 63 6.636 -3.206 4.861 1.00 1.78 C ATOM 554 CE1 TYR A 63 9.017 -1.896 4.146 1.00 1.85 C ATOM 555 CE2 TYR A 63 7.817 -3.947 4.709 1.00 1.75 C ATOM 556 CZ TYR A 63 9.020 -3.289 4.385 1.00 0.36 C ATOM 557 OH TYR A 63 10.175 -4.002 4.334 1.00 0.46 O ATOM 0 H TYR A 63 4.215 -2.232 7.424 1.00 0.27 H new ATOM 0 HA TYR A 63 6.049 -0.069 6.868 1.00 0.25 H new ATOM 0 HB2 TYR A 63 4.537 -1.597 4.698 1.00 0.27 H new ATOM 0 HB3 TYR A 63 5.413 -0.103 4.430 1.00 0.27 H new ATOM 0 HD1 TYR A 63 7.821 -0.096 4.096 1.00 1.80 H new ATOM 0 HD2 TYR A 63 5.712 -3.710 5.105 1.00 1.78 H new ATOM 0 HE1 TYR A 63 9.928 -1.397 3.850 1.00 1.85 H new ATOM 0 HE2 TYR A 63 7.804 -5.019 4.840 1.00 1.75 H new ATOM 0 HH TYR A 63 10.129 -4.745 4.972 1.00 0.46 H new ATOM 567 N GLU A 64 4.181 1.535 6.495 1.00 0.23 N ATOM 568 CA GLU A 64 3.169 2.548 6.242 1.00 0.30 C ATOM 569 C GLU A 64 2.901 2.659 4.731 1.00 0.44 C ATOM 570 O GLU A 64 3.858 2.764 3.967 1.00 0.65 O ATOM 571 CB GLU A 64 3.705 3.875 6.796 1.00 0.45 C ATOM 572 CG GLU A 64 2.555 4.730 7.287 1.00 0.38 C ATOM 573 CD GLU A 64 3.024 6.150 7.598 1.00 0.63 C ATOM 574 OE1 GLU A 64 3.225 6.486 8.792 1.00 1.74 O ATOM 575 OE2 GLU A 64 3.218 6.927 6.633 1.00 1.63 O ATOM 0 H GLU A 64 5.113 1.931 6.620 1.00 0.23 H new ATOM 0 HA GLU A 64 2.227 2.288 6.725 1.00 0.30 H new ATOM 0 HB2 GLU A 64 4.402 3.684 7.612 1.00 0.45 H new ATOM 0 HB3 GLU A 64 4.259 4.405 6.022 1.00 0.45 H new ATOM 0 HG2 GLU A 64 1.770 4.760 6.531 1.00 0.38 H new ATOM 0 HG3 GLU A 64 2.120 4.283 8.181 1.00 0.38 H new ATOM 582 N ILE A 65 1.643 2.683 4.279 1.00 0.36 N ATOM 583 CA ILE A 65 1.283 2.884 2.858 1.00 0.31 C ATOM 584 C ILE A 65 0.159 3.913 2.741 1.00 0.26 C ATOM 585 O ILE A 65 -0.898 3.731 3.339 1.00 0.27 O ATOM 586 CB ILE A 65 0.869 1.559 2.171 1.00 0.34 C ATOM 587 CG1 ILE A 65 2.042 0.556 2.141 1.00 0.43 C ATOM 588 CG2 ILE A 65 0.389 1.841 0.733 1.00 0.32 C ATOM 589 CD1 ILE A 65 1.690 -0.819 1.557 1.00 0.56 C ATOM 0 H ILE A 65 0.834 2.563 4.888 1.00 0.36 H new ATOM 0 HA ILE A 65 2.170 3.255 2.344 1.00 0.31 H new ATOM 0 HB ILE A 65 0.056 1.118 2.748 1.00 0.34 H new ATOM 0 HG12 ILE A 65 2.856 0.986 1.558 1.00 0.43 H new ATOM 0 HG13 ILE A 65 2.414 0.421 3.157 1.00 0.43 H new ATOM 0 HG21 ILE A 65 0.099 0.905 0.256 1.00 0.32 H new ATOM 0 HG22 ILE A 65 -0.468 2.514 0.761 1.00 0.32 H new ATOM 0 HG23 ILE A 65 1.196 2.304 0.164 1.00 0.32 H new ATOM 0 HD11 ILE A 65 2.572 -1.459 1.575 1.00 0.56 H new ATOM 0 HD12 ILE A 65 0.899 -1.275 2.152 1.00 0.56 H new ATOM 0 HD13 ILE A 65 1.348 -0.701 0.529 1.00 0.56 H new ATOM 601 N LYS A 66 0.351 4.949 1.919 1.00 0.22 N ATOM 602 CA LYS A 66 -0.631 6.015 1.668 1.00 0.19 C ATOM 603 C LYS A 66 -0.940 6.107 0.178 1.00 0.17 C ATOM 604 O LYS A 66 -0.040 6.349 -0.627 1.00 0.22 O ATOM 605 CB LYS A 66 -0.129 7.339 2.284 1.00 0.36 C ATOM 606 CG LYS A 66 -0.365 7.399 3.803 1.00 0.84 C ATOM 607 CD LYS A 66 0.427 8.510 4.509 1.00 1.37 C ATOM 608 CE LYS A 66 0.162 8.429 6.021 1.00 1.97 C ATOM 609 NZ LYS A 66 0.598 9.649 6.741 1.00 2.57 N ATOM 0 H LYS A 66 1.216 5.075 1.394 1.00 0.22 H new ATOM 0 HA LYS A 66 -1.577 5.784 2.157 1.00 0.19 H new ATOM 0 HB2 LYS A 66 0.935 7.453 2.079 1.00 0.36 H new ATOM 0 HB3 LYS A 66 -0.637 8.176 1.806 1.00 0.36 H new ATOM 0 HG2 LYS A 66 -1.428 7.548 3.991 1.00 0.84 H new ATOM 0 HG3 LYS A 66 -0.095 6.438 4.242 1.00 0.84 H new ATOM 0 HD2 LYS A 66 1.492 8.400 4.307 1.00 1.37 H new ATOM 0 HD3 LYS A 66 0.129 9.486 4.126 1.00 1.37 H new ATOM 0 HE2 LYS A 66 -0.903 8.272 6.192 1.00 1.97 H new ATOM 0 HE3 LYS A 66 0.682 7.564 6.432 1.00 1.97 H new ATOM 0 HZ1 LYS A 66 0.397 9.543 7.756 1.00 2.57 H new ATOM 0 HZ2 LYS A 66 1.619 9.787 6.603 1.00 2.57 H new ATOM 0 HZ3 LYS A 66 0.084 10.473 6.370 1.00 2.57 H new ATOM 623 N ILE A 67 -2.205 5.867 -0.182 1.00 0.15 N ATOM 624 CA ILE A 67 -2.733 5.878 -1.542 1.00 0.16 C ATOM 625 C ILE A 67 -3.887 6.895 -1.625 1.00 0.21 C ATOM 626 O ILE A 67 -4.490 7.272 -0.622 1.00 0.30 O ATOM 627 CB ILE A 67 -3.147 4.461 -2.016 1.00 0.18 C ATOM 628 CG1 ILE A 67 -2.083 3.414 -1.605 1.00 0.17 C ATOM 629 CG2 ILE A 67 -3.427 4.430 -3.530 1.00 0.21 C ATOM 630 CD1 ILE A 67 -1.929 2.171 -2.480 1.00 0.21 C ATOM 0 H ILE A 67 -2.924 5.648 0.508 1.00 0.15 H new ATOM 0 HA ILE A 67 -1.947 6.192 -2.229 1.00 0.16 H new ATOM 0 HB ILE A 67 -4.080 4.198 -1.518 1.00 0.18 H new ATOM 0 HG12 ILE A 67 -1.117 3.917 -1.565 1.00 0.17 H new ATOM 0 HG13 ILE A 67 -2.313 3.084 -0.592 1.00 0.17 H new ATOM 0 HG21 ILE A 67 -3.714 3.421 -3.826 1.00 0.21 H new ATOM 0 HG22 ILE A 67 -4.236 5.121 -3.765 1.00 0.21 H new ATOM 0 HG23 ILE A 67 -2.529 4.725 -4.072 1.00 0.21 H new ATOM 0 HD11 ILE A 67 -1.148 1.531 -2.069 1.00 0.21 H new ATOM 0 HD12 ILE A 67 -2.871 1.624 -2.504 1.00 0.21 H new ATOM 0 HD13 ILE A 67 -1.657 2.470 -3.492 1.00 0.21 H new ATOM 642 N GLU A 68 -4.227 7.329 -2.827 1.00 0.20 N ATOM 643 CA GLU A 68 -5.482 7.996 -3.185 1.00 0.20 C ATOM 644 C GLU A 68 -5.709 7.761 -4.671 1.00 0.23 C ATOM 645 O GLU A 68 -4.775 7.917 -5.453 1.00 0.29 O ATOM 646 CB GLU A 68 -5.333 9.477 -2.875 1.00 0.27 C ATOM 647 CG GLU A 68 -6.534 10.375 -3.219 1.00 0.33 C ATOM 648 CD GLU A 68 -6.253 11.823 -2.798 1.00 0.58 C ATOM 649 OE1 GLU A 68 -5.848 12.656 -3.649 1.00 1.94 O ATOM 650 OE2 GLU A 68 -6.418 12.113 -1.587 1.00 1.32 O ATOM 0 H GLU A 68 -3.605 7.223 -3.628 1.00 0.20 H new ATOM 0 HA GLU A 68 -6.334 7.610 -2.626 1.00 0.20 H new ATOM 0 HB2 GLU A 68 -5.121 9.583 -1.811 1.00 0.27 H new ATOM 0 HB3 GLU A 68 -4.462 9.852 -3.412 1.00 0.27 H new ATOM 0 HG2 GLU A 68 -6.734 10.333 -4.290 1.00 0.33 H new ATOM 0 HG3 GLU A 68 -7.427 10.009 -2.713 1.00 0.33 H new ATOM 657 N SER A 69 -6.903 7.338 -5.075 1.00 0.22 N ATOM 658 CA SER A 69 -7.188 7.027 -6.476 1.00 0.25 C ATOM 659 C SER A 69 -8.658 7.184 -6.796 1.00 0.25 C ATOM 660 O SER A 69 -9.514 6.714 -6.054 1.00 0.23 O ATOM 661 CB SER A 69 -6.786 5.591 -6.814 1.00 0.25 C ATOM 662 OG SER A 69 -6.926 5.381 -8.205 1.00 0.30 O ATOM 0 H SER A 69 -7.696 7.201 -4.448 1.00 0.22 H new ATOM 0 HA SER A 69 -6.606 7.732 -7.070 1.00 0.25 H new ATOM 0 HB2 SER A 69 -5.756 5.408 -6.509 1.00 0.25 H new ATOM 0 HB3 SER A 69 -7.411 4.887 -6.264 1.00 0.25 H new ATOM 0 HG SER A 69 -7.246 4.469 -8.368 1.00 0.30 H new ATOM 668 N GLU A 70 -8.932 7.777 -7.953 1.00 0.37 N ATOM 669 CA GLU A 70 -10.256 7.990 -8.550 1.00 0.46 C ATOM 670 C GLU A 70 -11.098 6.706 -8.720 1.00 0.53 C ATOM 671 O GLU A 70 -12.313 6.799 -8.913 1.00 0.78 O ATOM 672 CB GLU A 70 -10.017 8.631 -9.919 1.00 0.68 C ATOM 673 CG GLU A 70 -9.575 10.101 -9.907 1.00 1.92 C ATOM 674 CD GLU A 70 -8.958 10.536 -11.247 1.00 2.96 C ATOM 675 OE1 GLU A 70 -9.534 10.251 -12.324 1.00 3.09 O ATOM 676 OE2 GLU A 70 -7.885 11.186 -11.237 1.00 4.22 O ATOM 0 H GLU A 70 -8.188 8.149 -8.543 1.00 0.37 H new ATOM 0 HA GLU A 70 -10.835 8.620 -7.875 1.00 0.46 H new ATOM 0 HB2 GLU A 70 -9.259 8.049 -10.443 1.00 0.68 H new ATOM 0 HB3 GLU A 70 -10.936 8.554 -10.500 1.00 0.68 H new ATOM 0 HG2 GLU A 70 -10.433 10.734 -9.682 1.00 1.92 H new ATOM 0 HG3 GLU A 70 -8.849 10.253 -9.109 1.00 1.92 H new ATOM 683 N GLU A 71 -10.491 5.518 -8.639 1.00 0.43 N ATOM 684 CA GLU A 71 -11.193 4.225 -8.691 1.00 0.49 C ATOM 685 C GLU A 71 -11.915 3.851 -7.384 1.00 0.51 C ATOM 686 O GLU A 71 -12.848 3.050 -7.404 1.00 0.70 O ATOM 687 CB GLU A 71 -10.221 3.120 -9.130 1.00 0.47 C ATOM 688 CG GLU A 71 -9.305 2.631 -8.001 1.00 0.32 C ATOM 689 CD GLU A 71 -8.003 2.065 -8.577 1.00 0.33 C ATOM 690 OE1 GLU A 71 -7.970 0.878 -8.991 1.00 1.71 O ATOM 691 OE2 GLU A 71 -7.022 2.838 -8.672 1.00 1.56 O ATOM 0 H GLU A 71 -9.481 5.423 -8.534 1.00 0.43 H new ATOM 0 HA GLU A 71 -11.986 4.329 -9.432 1.00 0.49 H new ATOM 0 HB2 GLU A 71 -10.792 2.276 -9.516 1.00 0.47 H new ATOM 0 HB3 GLU A 71 -9.607 3.491 -9.951 1.00 0.47 H new ATOM 0 HG2 GLU A 71 -9.082 3.454 -7.322 1.00 0.32 H new ATOM 0 HG3 GLU A 71 -9.815 1.865 -7.416 1.00 0.32 H new ATOM 698 N PHE A 72 -11.517 4.422 -6.242 1.00 0.40 N ATOM 699 CA PHE A 72 -11.918 3.936 -4.910 1.00 0.42 C ATOM 700 C PHE A 72 -13.337 4.368 -4.440 1.00 0.47 C ATOM 701 O PHE A 72 -13.669 4.209 -3.263 1.00 0.50 O ATOM 702 CB PHE A 72 -10.811 4.332 -3.909 1.00 0.35 C ATOM 703 CG PHE A 72 -9.567 3.463 -3.809 1.00 0.31 C ATOM 704 CD1 PHE A 72 -8.314 4.091 -3.667 1.00 1.56 C ATOM 705 CD2 PHE A 72 -9.652 2.059 -3.711 1.00 1.65 C ATOM 706 CE1 PHE A 72 -7.157 3.330 -3.432 1.00 1.56 C ATOM 707 CE2 PHE A 72 -8.492 1.298 -3.481 1.00 1.63 C ATOM 708 CZ PHE A 72 -7.248 1.933 -3.339 1.00 0.23 C ATOM 0 H PHE A 72 -10.905 5.238 -6.212 1.00 0.40 H new ATOM 0 HA PHE A 72 -12.015 2.852 -4.968 1.00 0.42 H new ATOM 0 HB2 PHE A 72 -10.488 5.343 -4.157 1.00 0.35 H new ATOM 0 HB3 PHE A 72 -11.263 4.376 -2.918 1.00 0.35 H new ATOM 0 HD1 PHE A 72 -8.242 5.166 -3.739 1.00 1.56 H new ATOM 0 HD2 PHE A 72 -10.608 1.568 -3.813 1.00 1.65 H new ATOM 0 HE1 PHE A 72 -6.200 3.819 -3.323 1.00 1.56 H new ATOM 0 HE2 PHE A 72 -8.558 0.222 -3.413 1.00 1.63 H new ATOM 0 HZ PHE A 72 -6.360 1.345 -3.158 1.00 0.23 H new ATOM 718 N LYS A 73 -14.185 4.923 -5.320 1.00 0.50 N ATOM 719 CA LYS A 73 -15.401 5.689 -4.950 1.00 0.52 C ATOM 720 C LYS A 73 -16.623 4.900 -4.469 1.00 0.59 C ATOM 721 O LYS A 73 -17.306 5.391 -3.571 1.00 0.84 O ATOM 722 CB LYS A 73 -15.792 6.702 -6.041 1.00 0.58 C ATOM 723 CG LYS A 73 -15.849 6.114 -7.460 1.00 0.66 C ATOM 724 CD LYS A 73 -17.166 6.438 -8.166 1.00 1.08 C ATOM 725 CE LYS A 73 -17.087 5.862 -9.579 1.00 1.27 C ATOM 726 NZ LYS A 73 -18.438 5.696 -10.165 1.00 2.42 N ATOM 0 H LYS A 73 -14.049 4.855 -6.329 1.00 0.50 H new ATOM 0 HA LYS A 73 -15.076 6.210 -4.050 1.00 0.52 H new ATOM 0 HB2 LYS A 73 -16.767 7.124 -5.796 1.00 0.58 H new ATOM 0 HB3 LYS A 73 -15.077 7.524 -6.030 1.00 0.58 H new ATOM 0 HG2 LYS A 73 -15.018 6.505 -8.047 1.00 0.66 H new ATOM 0 HG3 LYS A 73 -15.722 5.033 -7.409 1.00 0.66 H new ATOM 0 HD2 LYS A 73 -18.007 6.007 -7.623 1.00 1.08 H new ATOM 0 HD3 LYS A 73 -17.327 7.515 -8.200 1.00 1.08 H new ATOM 0 HE2 LYS A 73 -16.492 6.521 -10.211 1.00 1.27 H new ATOM 0 HE3 LYS A 73 -16.577 4.899 -9.554 1.00 1.27 H new ATOM 0 HZ1 LYS A 73 -18.354 5.303 -11.124 1.00 2.42 H new ATOM 0 HZ2 LYS A 73 -18.996 5.048 -9.573 1.00 2.42 H new ATOM 0 HZ3 LYS A 73 -18.913 6.620 -10.209 1.00 2.42 H new ATOM 740 N GLU A 74 -16.922 3.719 -5.002 1.00 0.64 N ATOM 741 CA GLU A 74 -18.000 2.853 -4.478 1.00 0.81 C ATOM 742 C GLU A 74 -17.533 2.056 -3.251 1.00 1.02 C ATOM 743 O GLU A 74 -18.346 1.713 -2.391 1.00 2.26 O ATOM 744 CB GLU A 74 -18.570 1.986 -5.619 1.00 1.06 C ATOM 745 CG GLU A 74 -19.304 0.683 -5.239 1.00 2.59 C ATOM 746 CD GLU A 74 -18.388 -0.552 -5.225 1.00 3.68 C ATOM 747 OE1 GLU A 74 -18.140 -1.163 -4.161 1.00 5.36 O ATOM 748 OE2 GLU A 74 -17.933 -0.976 -6.315 1.00 3.70 O ATOM 0 H GLU A 74 -16.432 3.327 -5.806 1.00 0.64 H new ATOM 0 HA GLU A 74 -18.823 3.467 -4.112 1.00 0.81 H new ATOM 0 HB2 GLU A 74 -19.260 2.603 -6.195 1.00 1.06 H new ATOM 0 HB3 GLU A 74 -17.746 1.724 -6.283 1.00 1.06 H new ATOM 0 HG2 GLU A 74 -19.755 0.803 -4.254 1.00 2.59 H new ATOM 0 HG3 GLU A 74 -20.118 0.514 -5.944 1.00 2.59 H new ATOM 755 N LYS A 75 -16.225 1.808 -3.141 1.00 0.51 N ATOM 756 CA LYS A 75 -15.623 0.949 -2.119 1.00 0.45 C ATOM 757 C LYS A 75 -15.766 1.502 -0.707 1.00 0.53 C ATOM 758 O LYS A 75 -15.422 2.658 -0.444 1.00 0.65 O ATOM 759 CB LYS A 75 -14.143 0.691 -2.449 1.00 0.40 C ATOM 760 CG LYS A 75 -13.905 0.083 -3.833 1.00 0.46 C ATOM 761 CD LYS A 75 -14.550 -1.298 -4.007 1.00 0.63 C ATOM 762 CE LYS A 75 -14.800 -1.531 -5.493 1.00 0.87 C ATOM 763 NZ LYS A 75 -15.764 -2.628 -5.738 1.00 1.78 N ATOM 0 H LYS A 75 -15.537 2.210 -3.778 1.00 0.51 H new ATOM 0 HA LYS A 75 -16.173 0.008 -2.137 1.00 0.45 H new ATOM 0 HB2 LYS A 75 -13.598 1.632 -2.379 1.00 0.40 H new ATOM 0 HB3 LYS A 75 -13.725 0.024 -1.695 1.00 0.40 H new ATOM 0 HG2 LYS A 75 -14.299 0.759 -4.592 1.00 0.46 H new ATOM 0 HG3 LYS A 75 -12.832 -0.000 -4.006 1.00 0.46 H new ATOM 0 HD2 LYS A 75 -13.898 -2.074 -3.606 1.00 0.63 H new ATOM 0 HD3 LYS A 75 -15.487 -1.351 -3.452 1.00 0.63 H new ATOM 0 HE2 LYS A 75 -15.177 -0.613 -5.944 1.00 0.87 H new ATOM 0 HE3 LYS A 75 -13.856 -1.764 -5.985 1.00 0.87 H new ATOM 0 HZ1 LYS A 75 -15.397 -3.253 -6.484 1.00 1.78 H new ATOM 0 HZ2 LYS A 75 -15.898 -3.174 -4.863 1.00 1.78 H new ATOM 0 HZ3 LYS A 75 -16.676 -2.228 -6.040 1.00 1.78 H new ATOM 777 N ARG A 76 -16.167 0.622 0.218 1.00 0.55 N ATOM 778 CA ARG A 76 -16.064 0.805 1.657 1.00 0.58 C ATOM 779 C ARG A 76 -14.603 0.897 2.092 1.00 0.48 C ATOM 780 O ARG A 76 -13.750 0.327 1.415 1.00 0.33 O ATOM 781 CB ARG A 76 -16.716 -0.389 2.349 1.00 0.66 C ATOM 782 CG ARG A 76 -18.083 -0.803 1.781 1.00 0.90 C ATOM 783 CD ARG A 76 -18.928 -1.555 2.810 1.00 1.13 C ATOM 784 NE ARG A 76 -20.217 -1.982 2.231 1.00 1.52 N ATOM 785 CZ ARG A 76 -21.313 -1.251 2.102 1.00 2.48 C ATOM 786 NH1 ARG A 76 -21.433 -0.040 2.557 1.00 3.57 N ATOM 787 NH2 ARG A 76 -22.365 -1.713 1.504 1.00 3.00 N ATOM 0 H ARG A 76 -16.589 -0.272 -0.034 1.00 0.55 H new ATOM 0 HA ARG A 76 -16.566 1.733 1.932 1.00 0.58 H new ATOM 0 HB2 ARG A 76 -16.039 -1.241 2.284 1.00 0.66 H new ATOM 0 HB3 ARG A 76 -16.835 -0.156 3.407 1.00 0.66 H new ATOM 0 HG2 ARG A 76 -18.621 0.085 1.449 1.00 0.90 H new ATOM 0 HG3 ARG A 76 -17.935 -1.433 0.904 1.00 0.90 H new ATOM 0 HD2 ARG A 76 -18.380 -2.427 3.167 1.00 1.13 H new ATOM 0 HD3 ARG A 76 -19.108 -0.915 3.674 1.00 1.13 H new ATOM 0 HE ARG A 76 -20.269 -2.943 1.894 1.00 1.52 H new ATOM 0 HH11 ARG A 76 -20.654 0.400 3.047 1.00 3.57 H new ATOM 0 HH12 ARG A 76 -22.306 0.470 2.424 1.00 3.57 H new ATOM 0 HH21 ARG A 76 -22.360 -2.658 1.121 1.00 3.00 H new ATOM 0 HH22 ARG A 76 -23.198 -1.132 1.416 1.00 3.00 H new ATOM 801 N THR A 77 -14.328 1.442 3.275 1.00 0.60 N ATOM 802 CA THR A 77 -13.021 1.374 3.967 1.00 0.52 C ATOM 803 C THR A 77 -12.275 0.046 3.769 1.00 0.46 C ATOM 804 O THR A 77 -11.179 0.000 3.216 1.00 0.39 O ATOM 805 CB THR A 77 -13.256 1.575 5.471 1.00 0.57 C ATOM 806 OG1 THR A 77 -13.966 2.767 5.725 1.00 0.70 O ATOM 807 CG2 THR A 77 -11.974 1.616 6.302 1.00 0.59 C ATOM 0 H THR A 77 -15.026 1.963 3.805 1.00 0.60 H new ATOM 0 HA THR A 77 -12.397 2.154 3.532 1.00 0.52 H new ATOM 0 HB THR A 77 -13.832 0.701 5.773 1.00 0.57 H new ATOM 0 HG1 THR A 77 -14.102 2.867 6.690 1.00 0.70 H new ATOM 0 HG21 THR A 77 -12.226 1.761 7.353 1.00 0.59 H new ATOM 0 HG22 THR A 77 -11.434 0.676 6.184 1.00 0.59 H new ATOM 0 HG23 THR A 77 -11.347 2.440 5.962 1.00 0.59 H new ATOM 815 N VAL A 78 -12.922 -1.056 4.151 1.00 0.49 N ATOM 816 CA VAL A 78 -12.397 -2.427 4.053 1.00 0.44 C ATOM 817 C VAL A 78 -12.204 -2.883 2.604 1.00 0.38 C ATOM 818 O VAL A 78 -11.185 -3.490 2.271 1.00 0.37 O ATOM 819 CB VAL A 78 -13.312 -3.373 4.853 1.00 0.51 C ATOM 820 CG1 VAL A 78 -14.781 -3.287 4.415 1.00 0.59 C ATOM 821 CG2 VAL A 78 -12.841 -4.829 4.823 1.00 0.57 C ATOM 0 H VAL A 78 -13.859 -1.022 4.552 1.00 0.49 H new ATOM 0 HA VAL A 78 -11.398 -2.451 4.489 1.00 0.44 H new ATOM 0 HB VAL A 78 -13.243 -3.022 5.883 1.00 0.51 H new ATOM 0 HG11 VAL A 78 -15.380 -3.975 5.012 1.00 0.59 H new ATOM 0 HG12 VAL A 78 -15.145 -2.270 4.560 1.00 0.59 H new ATOM 0 HG13 VAL A 78 -14.863 -3.555 3.362 1.00 0.59 H new ATOM 0 HG21 VAL A 78 -13.527 -5.445 5.404 1.00 0.57 H new ATOM 0 HG22 VAL A 78 -12.820 -5.183 3.792 1.00 0.57 H new ATOM 0 HG23 VAL A 78 -11.841 -4.897 5.251 1.00 0.57 H new ATOM 831 N GLN A 79 -13.140 -2.524 1.718 1.00 0.38 N ATOM 832 CA GLN A 79 -13.038 -2.859 0.295 1.00 0.37 C ATOM 833 C GLN A 79 -11.931 -2.075 -0.426 1.00 0.33 C ATOM 834 O GLN A 79 -11.381 -2.594 -1.395 1.00 0.49 O ATOM 835 CB GLN A 79 -14.387 -2.702 -0.431 1.00 0.42 C ATOM 836 CG GLN A 79 -15.485 -3.651 0.063 1.00 0.60 C ATOM 837 CD GLN A 79 -16.194 -4.369 -1.086 1.00 0.75 C ATOM 838 OE1 GLN A 79 -15.809 -5.459 -1.502 1.00 0.99 O ATOM 839 NE2 GLN A 79 -17.192 -3.780 -1.693 1.00 0.87 N ATOM 0 H GLN A 79 -13.979 -1.999 1.964 1.00 0.38 H new ATOM 0 HA GLN A 79 -12.756 -3.911 0.257 1.00 0.37 H new ATOM 0 HB2 GLN A 79 -14.732 -1.675 -0.314 1.00 0.42 H new ATOM 0 HB3 GLN A 79 -14.233 -2.867 -1.497 1.00 0.42 H new ATOM 0 HG2 GLN A 79 -15.048 -4.390 0.735 1.00 0.60 H new ATOM 0 HG3 GLN A 79 -16.216 -3.087 0.642 1.00 0.60 H new ATOM 0 HE21 GLN A 79 -17.527 -2.875 -1.363 1.00 0.87 H new ATOM 0 HE22 GLN A 79 -17.635 -4.226 -2.496 1.00 0.87 H new ATOM 848 N GLN A 80 -11.568 -0.876 0.047 1.00 0.23 N ATOM 849 CA GLN A 80 -10.368 -0.157 -0.390 1.00 0.24 C ATOM 850 C GLN A 80 -9.106 -0.862 0.125 1.00 0.24 C ATOM 851 O GLN A 80 -8.249 -1.217 -0.681 1.00 0.27 O ATOM 852 CB GLN A 80 -10.402 1.314 0.073 1.00 0.30 C ATOM 853 CG GLN A 80 -11.542 2.132 -0.556 1.00 0.39 C ATOM 854 CD GLN A 80 -11.560 3.591 -0.094 1.00 0.54 C ATOM 855 OE1 GLN A 80 -10.725 4.052 0.677 1.00 0.58 O ATOM 856 NE2 GLN A 80 -12.502 4.387 -0.546 1.00 0.79 N ATOM 0 H GLN A 80 -12.107 -0.373 0.752 1.00 0.23 H new ATOM 0 HA GLN A 80 -10.346 -0.161 -1.480 1.00 0.24 H new ATOM 0 HB2 GLN A 80 -10.502 1.342 1.158 1.00 0.30 H new ATOM 0 HB3 GLN A 80 -9.450 1.785 -0.172 1.00 0.30 H new ATOM 0 HG2 GLN A 80 -11.447 2.102 -1.641 1.00 0.39 H new ATOM 0 HG3 GLN A 80 -12.496 1.666 -0.307 1.00 0.39 H new ATOM 0 HE21 GLN A 80 -13.208 4.028 -1.188 1.00 0.79 H new ATOM 0 HE22 GLN A 80 -12.527 5.364 -0.255 1.00 0.79 H new ATOM 865 N HIS A 81 -9.004 -1.135 1.436 1.00 0.24 N ATOM 866 CA HIS A 81 -7.827 -1.785 2.037 1.00 0.24 C ATOM 867 C HIS A 81 -7.462 -3.106 1.339 1.00 0.23 C ATOM 868 O HIS A 81 -6.306 -3.269 0.945 1.00 0.23 O ATOM 869 CB HIS A 81 -8.044 -2.015 3.542 1.00 0.27 C ATOM 870 CG HIS A 81 -8.096 -0.763 4.388 1.00 0.32 C ATOM 871 ND1 HIS A 81 -8.842 -0.603 5.531 1.00 0.42 N ATOM 872 CD2 HIS A 81 -7.349 0.377 4.239 1.00 0.35 C ATOM 873 CE1 HIS A 81 -8.566 0.602 6.049 1.00 0.49 C ATOM 874 NE2 HIS A 81 -7.667 1.251 5.288 1.00 0.45 N ATOM 0 H HIS A 81 -9.736 -0.911 2.110 1.00 0.24 H new ATOM 0 HA HIS A 81 -6.986 -1.106 1.897 1.00 0.24 H new ATOM 0 HB2 HIS A 81 -8.976 -2.564 3.678 1.00 0.27 H new ATOM 0 HB3 HIS A 81 -7.242 -2.652 3.914 1.00 0.27 H new ATOM 0 HD2 HIS A 81 -6.638 0.569 3.449 1.00 0.35 H new ATOM 0 HE1 HIS A 81 -9.005 0.997 6.953 1.00 0.49 H new ATOM 0 HE2 HIS A 81 -7.293 2.187 5.442 1.00 0.45 H new ATOM 882 N GLN A 82 -8.421 -4.015 1.118 1.00 0.24 N ATOM 883 CA GLN A 82 -8.221 -5.295 0.423 1.00 0.24 C ATOM 884 C GLN A 82 -7.471 -5.146 -0.913 1.00 0.21 C ATOM 885 O GLN A 82 -6.539 -5.901 -1.170 1.00 0.22 O ATOM 886 CB GLN A 82 -9.588 -5.982 0.243 1.00 0.32 C ATOM 887 CG GLN A 82 -9.634 -7.130 -0.786 1.00 0.40 C ATOM 888 CD GLN A 82 -8.602 -8.247 -0.617 1.00 0.83 C ATOM 889 OE1 GLN A 82 -8.035 -8.482 0.445 1.00 1.30 O ATOM 890 NE2 GLN A 82 -8.331 -8.986 -1.668 1.00 0.94 N ATOM 0 H GLN A 82 -9.384 -3.877 1.426 1.00 0.24 H new ATOM 0 HA GLN A 82 -7.576 -5.922 1.039 1.00 0.24 H new ATOM 0 HB2 GLN A 82 -9.907 -6.373 1.209 1.00 0.32 H new ATOM 0 HB3 GLN A 82 -10.317 -5.227 -0.051 1.00 0.32 H new ATOM 0 HG2 GLN A 82 -10.628 -7.577 -0.753 1.00 0.40 H new ATOM 0 HG3 GLN A 82 -9.511 -6.701 -1.780 1.00 0.40 H new ATOM 0 HE21 GLN A 82 -8.797 -8.800 -2.556 1.00 0.94 H new ATOM 0 HE22 GLN A 82 -7.655 -9.746 -1.596 1.00 0.94 H new ATOM 899 N MET A 83 -7.802 -4.150 -1.739 1.00 0.21 N ATOM 900 CA MET A 83 -7.142 -3.918 -3.035 1.00 0.20 C ATOM 901 C MET A 83 -5.640 -3.661 -2.877 1.00 0.21 C ATOM 902 O MET A 83 -4.818 -4.214 -3.610 1.00 0.26 O ATOM 903 CB MET A 83 -7.804 -2.713 -3.726 1.00 0.20 C ATOM 904 CG MET A 83 -9.296 -2.954 -3.954 1.00 0.22 C ATOM 905 SD MET A 83 -10.316 -1.579 -4.566 1.00 0.95 S ATOM 906 CE MET A 83 -9.586 -1.258 -6.193 1.00 0.48 C ATOM 0 H MET A 83 -8.539 -3.476 -1.530 1.00 0.21 H new ATOM 0 HA MET A 83 -7.258 -4.817 -3.640 1.00 0.20 H new ATOM 0 HB2 MET A 83 -7.667 -1.820 -3.116 1.00 0.20 H new ATOM 0 HB3 MET A 83 -7.314 -2.524 -4.681 1.00 0.20 H new ATOM 0 HG2 MET A 83 -9.394 -3.779 -4.660 1.00 0.22 H new ATOM 0 HG3 MET A 83 -9.725 -3.290 -3.010 1.00 0.22 H new ATOM 0 HE1 MET A 83 -10.118 -0.438 -6.675 1.00 0.48 H new ATOM 0 HE2 MET A 83 -8.536 -0.990 -6.074 1.00 0.48 H new ATOM 0 HE3 MET A 83 -9.664 -2.153 -6.810 1.00 0.48 H new ATOM 916 N VAL A 84 -5.300 -2.826 -1.896 1.00 0.19 N ATOM 917 CA VAL A 84 -3.922 -2.421 -1.545 1.00 0.18 C ATOM 918 C VAL A 84 -3.158 -3.558 -0.849 1.00 0.18 C ATOM 919 O VAL A 84 -1.956 -3.695 -1.037 1.00 0.21 O ATOM 920 CB VAL A 84 -3.930 -1.168 -0.639 1.00 0.18 C ATOM 921 CG1 VAL A 84 -2.576 -0.450 -0.595 1.00 0.19 C ATOM 922 CG2 VAL A 84 -4.955 -0.118 -1.055 1.00 0.22 C ATOM 0 H VAL A 84 -5.999 -2.391 -1.294 1.00 0.19 H new ATOM 0 HA VAL A 84 -3.410 -2.184 -2.478 1.00 0.18 H new ATOM 0 HB VAL A 84 -4.185 -1.576 0.339 1.00 0.18 H new ATOM 0 HG11 VAL A 84 -2.647 0.420 0.057 1.00 0.19 H new ATOM 0 HG12 VAL A 84 -1.816 -1.130 -0.211 1.00 0.19 H new ATOM 0 HG13 VAL A 84 -2.302 -0.129 -1.600 1.00 0.19 H new ATOM 0 HG21 VAL A 84 -4.903 0.731 -0.374 1.00 0.22 H new ATOM 0 HG22 VAL A 84 -4.741 0.217 -2.070 1.00 0.22 H new ATOM 0 HG23 VAL A 84 -5.955 -0.551 -1.019 1.00 0.22 H new ATOM 932 N ASN A 85 -3.862 -4.408 -0.095 1.00 0.19 N ATOM 933 CA ASN A 85 -3.356 -5.613 0.571 1.00 0.20 C ATOM 934 C ASN A 85 -2.957 -6.675 -0.477 1.00 0.21 C ATOM 935 O ASN A 85 -1.835 -7.177 -0.467 1.00 0.24 O ATOM 936 CB ASN A 85 -4.452 -6.144 1.530 1.00 0.23 C ATOM 937 CG ASN A 85 -4.462 -5.566 2.932 1.00 0.30 C ATOM 938 OD1 ASN A 85 -4.167 -6.225 3.922 1.00 0.46 O ATOM 939 ND2 ASN A 85 -4.869 -4.334 3.061 1.00 0.25 N ATOM 0 H ASN A 85 -4.857 -4.266 0.077 1.00 0.19 H new ATOM 0 HA ASN A 85 -2.463 -5.378 1.150 1.00 0.20 H new ATOM 0 HB2 ASN A 85 -5.424 -5.954 1.076 1.00 0.23 H new ATOM 0 HB3 ASN A 85 -4.343 -7.226 1.608 1.00 0.23 H new ATOM 0 HD21 ASN A 85 -4.943 -3.916 3.988 1.00 0.25 H new ATOM 0 HD22 ASN A 85 -5.114 -3.789 2.235 1.00 0.25 H new ATOM 946 N GLN A 86 -3.828 -6.980 -1.443 1.00 0.22 N ATOM 947 CA GLN A 86 -3.630 -8.008 -2.447 1.00 0.29 C ATOM 948 C GLN A 86 -2.533 -7.671 -3.468 1.00 0.31 C ATOM 949 O GLN A 86 -1.967 -8.561 -4.103 1.00 0.40 O ATOM 950 CB GLN A 86 -4.998 -8.088 -3.118 1.00 0.39 C ATOM 951 CG GLN A 86 -5.277 -9.415 -3.784 1.00 0.77 C ATOM 952 CD GLN A 86 -5.246 -10.598 -2.819 1.00 1.40 C ATOM 953 OE1 GLN A 86 -6.001 -10.659 -1.858 1.00 2.83 O ATOM 954 NE2 GLN A 86 -4.344 -11.535 -2.992 1.00 1.74 N ATOM 0 H GLN A 86 -4.720 -6.496 -1.544 1.00 0.22 H new ATOM 0 HA GLN A 86 -3.289 -8.945 -2.006 1.00 0.29 H new ATOM 0 HB2 GLN A 86 -5.769 -7.898 -2.372 1.00 0.39 H new ATOM 0 HB3 GLN A 86 -5.073 -7.296 -3.863 1.00 0.39 H new ATOM 0 HG2 GLN A 86 -6.255 -9.373 -4.264 1.00 0.77 H new ATOM 0 HG3 GLN A 86 -4.542 -9.579 -4.572 1.00 0.77 H new ATOM 0 HE21 GLN A 86 -3.711 -11.492 -3.790 1.00 1.74 H new ATOM 0 HE22 GLN A 86 -4.276 -12.306 -2.328 1.00 1.74 H new ATOM 963 N ALA A 87 -2.218 -6.380 -3.589 1.00 0.28 N ATOM 964 CA ALA A 87 -1.215 -5.841 -4.497 1.00 0.29 C ATOM 965 C ALA A 87 0.176 -6.412 -4.206 1.00 0.29 C ATOM 966 O ALA A 87 0.860 -6.857 -5.127 1.00 0.51 O ATOM 967 CB ALA A 87 -1.212 -4.310 -4.359 1.00 0.30 C ATOM 0 H ALA A 87 -2.675 -5.657 -3.034 1.00 0.28 H new ATOM 0 HA ALA A 87 -1.465 -6.127 -5.519 1.00 0.29 H new ATOM 0 HB1 ALA A 87 -0.467 -3.886 -5.032 1.00 0.30 H new ATOM 0 HB2 ALA A 87 -2.197 -3.920 -4.616 1.00 0.30 H new ATOM 0 HB3 ALA A 87 -0.971 -4.038 -3.332 1.00 0.30 H new ATOM 973 N LEU A 88 0.567 -6.430 -2.927 1.00 0.19 N ATOM 974 CA LEU A 88 1.909 -6.853 -2.494 1.00 0.27 C ATOM 975 C LEU A 88 1.922 -8.157 -1.696 1.00 0.31 C ATOM 976 O LEU A 88 2.998 -8.705 -1.472 1.00 0.38 O ATOM 977 CB LEU A 88 2.654 -5.671 -1.845 1.00 0.34 C ATOM 978 CG LEU A 88 2.364 -5.282 -0.379 1.00 0.31 C ATOM 979 CD1 LEU A 88 0.886 -5.098 -0.063 1.00 0.32 C ATOM 980 CD2 LEU A 88 2.980 -6.259 0.614 1.00 0.29 C ATOM 0 H LEU A 88 -0.040 -6.150 -2.157 1.00 0.19 H new ATOM 0 HA LEU A 88 2.481 -7.128 -3.380 1.00 0.27 H new ATOM 0 HB2 LEU A 88 3.721 -5.882 -1.919 1.00 0.34 H new ATOM 0 HB3 LEU A 88 2.460 -4.791 -2.458 1.00 0.34 H new ATOM 0 HG LEU A 88 2.841 -4.308 -0.266 1.00 0.31 H new ATOM 0 HD11 LEU A 88 0.769 -4.826 0.986 1.00 0.32 H new ATOM 0 HD12 LEU A 88 0.475 -4.307 -0.691 1.00 0.32 H new ATOM 0 HD13 LEU A 88 0.354 -6.029 -0.258 1.00 0.32 H new ATOM 0 HD21 LEU A 88 2.747 -5.940 1.630 1.00 0.29 H new ATOM 0 HD22 LEU A 88 2.573 -7.256 0.444 1.00 0.29 H new ATOM 0 HD23 LEU A 88 4.061 -6.281 0.480 1.00 0.29 H new ATOM 992 N LYS A 89 0.746 -8.718 -1.383 1.00 0.31 N ATOM 993 CA LYS A 89 0.574 -10.059 -0.814 1.00 0.38 C ATOM 994 C LYS A 89 1.373 -11.127 -1.549 1.00 0.52 C ATOM 995 O LYS A 89 1.899 -12.053 -0.936 1.00 0.68 O ATOM 996 CB LYS A 89 -0.922 -10.381 -0.830 1.00 0.39 C ATOM 997 CG LYS A 89 -1.189 -11.831 -0.406 1.00 0.47 C ATOM 998 CD LYS A 89 -2.537 -11.988 0.308 1.00 0.66 C ATOM 999 CE LYS A 89 -2.554 -11.331 1.695 1.00 2.41 C ATOM 1000 NZ LYS A 89 -3.934 -11.148 2.195 1.00 2.83 N ATOM 0 H LYS A 89 -0.140 -8.233 -1.524 1.00 0.31 H new ATOM 0 HA LYS A 89 0.962 -10.062 0.205 1.00 0.38 H new ATOM 0 HB2 LYS A 89 -1.449 -9.702 -0.160 1.00 0.39 H new ATOM 0 HB3 LYS A 89 -1.321 -10.214 -1.831 1.00 0.39 H new ATOM 0 HG2 LYS A 89 -1.169 -12.474 -1.286 1.00 0.47 H new ATOM 0 HG3 LYS A 89 -0.389 -12.168 0.254 1.00 0.47 H new ATOM 0 HD2 LYS A 89 -3.322 -11.549 -0.307 1.00 0.66 H new ATOM 0 HD3 LYS A 89 -2.768 -13.048 0.410 1.00 0.66 H new ATOM 0 HE2 LYS A 89 -1.991 -11.947 2.397 1.00 2.41 H new ATOM 0 HE3 LYS A 89 -2.053 -10.364 1.646 1.00 2.41 H new ATOM 0 HZ1 LYS A 89 -3.907 -10.702 3.134 1.00 2.83 H new ATOM 0 HZ2 LYS A 89 -4.464 -10.540 1.538 1.00 2.83 H new ATOM 0 HZ3 LYS A 89 -4.403 -12.073 2.265 1.00 2.83 H new ATOM 1014 N GLU A 90 1.486 -10.994 -2.865 1.00 0.61 N ATOM 1015 CA GLU A 90 2.196 -11.942 -3.696 1.00 0.90 C ATOM 1016 C GLU A 90 3.737 -11.826 -3.620 1.00 0.90 C ATOM 1017 O GLU A 90 4.450 -12.568 -4.295 1.00 1.32 O ATOM 1018 CB GLU A 90 1.678 -11.770 -5.131 1.00 1.14 C ATOM 1019 CG GLU A 90 0.689 -12.879 -5.476 1.00 1.37 C ATOM 1020 CD GLU A 90 0.176 -12.710 -6.905 1.00 1.60 C ATOM 1021 OE1 GLU A 90 0.962 -12.916 -7.863 1.00 2.48 O ATOM 1022 OE2 GLU A 90 -0.997 -12.299 -7.081 1.00 1.94 O ATOM 0 H GLU A 90 1.081 -10.215 -3.385 1.00 0.61 H new ATOM 0 HA GLU A 90 1.996 -12.947 -3.325 1.00 0.90 H new ATOM 0 HB2 GLU A 90 1.196 -10.798 -5.236 1.00 1.14 H new ATOM 0 HB3 GLU A 90 2.514 -11.789 -5.831 1.00 1.14 H new ATOM 0 HG2 GLU A 90 1.171 -13.851 -5.368 1.00 1.37 H new ATOM 0 HG3 GLU A 90 -0.148 -12.859 -4.778 1.00 1.37 H new ATOM 1029 N GLU A 91 4.255 -10.890 -2.823 1.00 0.57 N ATOM 1030 CA GLU A 91 5.666 -10.644 -2.523 1.00 0.55 C ATOM 1031 C GLU A 91 5.948 -10.782 -1.013 1.00 0.53 C ATOM 1032 O GLU A 91 6.873 -11.495 -0.614 1.00 0.61 O ATOM 1033 CB GLU A 91 6.006 -9.215 -2.998 1.00 0.66 C ATOM 1034 CG GLU A 91 6.576 -9.081 -4.414 1.00 0.64 C ATOM 1035 CD GLU A 91 7.693 -10.093 -4.737 1.00 1.51 C ATOM 1036 OE1 GLU A 91 7.490 -10.997 -5.588 1.00 1.87 O ATOM 1037 OE2 GLU A 91 8.784 -10.010 -4.127 1.00 3.22 O ATOM 0 H GLU A 91 3.650 -10.232 -2.332 1.00 0.57 H new ATOM 0 HA GLU A 91 6.284 -11.380 -3.037 1.00 0.55 H new ATOM 0 HB2 GLU A 91 5.101 -8.611 -2.936 1.00 0.66 H new ATOM 0 HB3 GLU A 91 6.724 -8.785 -2.299 1.00 0.66 H new ATOM 0 HG2 GLU A 91 5.767 -9.206 -5.134 1.00 0.64 H new ATOM 0 HG3 GLU A 91 6.965 -8.071 -4.544 1.00 0.64 H new ATOM 1044 N ILE A 92 5.136 -10.130 -0.175 1.00 0.51 N ATOM 1045 CA ILE A 92 5.165 -10.163 1.294 1.00 0.55 C ATOM 1046 C ILE A 92 3.709 -10.231 1.776 1.00 0.52 C ATOM 1047 O ILE A 92 2.929 -9.326 1.513 1.00 0.65 O ATOM 1048 CB ILE A 92 5.886 -8.915 1.862 1.00 0.59 C ATOM 1049 CG1 ILE A 92 7.331 -8.829 1.314 1.00 0.85 C ATOM 1050 CG2 ILE A 92 5.862 -8.940 3.405 1.00 0.64 C ATOM 1051 CD1 ILE A 92 8.178 -7.699 1.905 1.00 0.95 C ATOM 0 H ILE A 92 4.393 -9.526 -0.525 1.00 0.51 H new ATOM 0 HA ILE A 92 5.722 -11.031 1.647 1.00 0.55 H new ATOM 0 HB ILE A 92 5.357 -8.020 1.536 1.00 0.59 H new ATOM 0 HG12 ILE A 92 7.833 -9.778 1.504 1.00 0.85 H new ATOM 0 HG13 ILE A 92 7.287 -8.703 0.232 1.00 0.85 H new ATOM 0 HG21 ILE A 92 6.372 -8.057 3.791 1.00 0.64 H new ATOM 0 HG22 ILE A 92 4.829 -8.943 3.753 1.00 0.64 H new ATOM 0 HG23 ILE A 92 6.368 -9.837 3.762 1.00 0.64 H new ATOM 0 HD11 ILE A 92 9.173 -7.719 1.460 1.00 0.95 H new ATOM 0 HD12 ILE A 92 7.705 -6.740 1.692 1.00 0.95 H new ATOM 0 HD13 ILE A 92 8.260 -7.832 2.984 1.00 0.95 H new ATOM 1063 N LYS A 93 3.308 -11.282 2.490 1.00 0.48 N ATOM 1064 CA LYS A 93 1.902 -11.476 2.904 1.00 0.47 C ATOM 1065 C LYS A 93 1.549 -10.773 4.226 1.00 0.51 C ATOM 1066 O LYS A 93 0.383 -10.734 4.614 1.00 0.54 O ATOM 1067 CB LYS A 93 1.597 -12.971 3.032 1.00 0.58 C ATOM 1068 CG LYS A 93 1.934 -13.859 1.819 1.00 1.73 C ATOM 1069 CD LYS A 93 2.068 -15.337 2.215 1.00 1.60 C ATOM 1070 CE LYS A 93 0.735 -15.991 2.602 1.00 2.10 C ATOM 1071 NZ LYS A 93 0.967 -17.312 3.227 1.00 2.45 N ATOM 0 H LYS A 93 3.936 -12.023 2.800 1.00 0.48 H new ATOM 0 HA LYS A 93 1.289 -11.021 2.126 1.00 0.47 H new ATOM 0 HB2 LYS A 93 2.141 -13.355 3.895 1.00 0.58 H new ATOM 0 HB3 LYS A 93 0.535 -13.083 3.249 1.00 0.58 H new ATOM 0 HG2 LYS A 93 1.155 -13.754 1.064 1.00 1.73 H new ATOM 0 HG3 LYS A 93 2.865 -13.518 1.366 1.00 1.73 H new ATOM 0 HD2 LYS A 93 2.507 -15.889 1.384 1.00 1.60 H new ATOM 0 HD3 LYS A 93 2.760 -15.419 3.053 1.00 1.60 H new ATOM 0 HE2 LYS A 93 0.194 -15.345 3.293 1.00 2.10 H new ATOM 0 HE3 LYS A 93 0.109 -16.106 1.717 1.00 2.10 H new ATOM 0 HZ1 LYS A 93 0.054 -17.740 3.483 1.00 2.45 H new ATOM 0 HZ2 LYS A 93 1.464 -17.931 2.555 1.00 2.45 H new ATOM 0 HZ3 LYS A 93 1.546 -17.194 4.083 1.00 2.45 H new ATOM 1085 N GLU A 94 2.551 -10.277 4.952 1.00 0.59 N ATOM 1086 CA GLU A 94 2.561 -9.969 6.369 1.00 0.60 C ATOM 1087 C GLU A 94 1.859 -8.650 6.774 1.00 0.53 C ATOM 1088 O GLU A 94 2.381 -7.853 7.559 1.00 0.62 O ATOM 1089 CB GLU A 94 4.035 -10.028 6.777 1.00 0.81 C ATOM 1090 CG GLU A 94 4.833 -11.284 6.370 1.00 1.60 C ATOM 1091 CD GLU A 94 4.190 -12.607 6.811 1.00 2.10 C ATOM 1092 OE1 GLU A 94 3.860 -12.759 8.013 1.00 2.81 O ATOM 1093 OE2 GLU A 94 4.025 -13.521 5.962 1.00 3.48 O ATOM 0 H GLU A 94 3.450 -10.065 4.520 1.00 0.59 H new ATOM 0 HA GLU A 94 1.954 -10.694 6.911 1.00 0.60 H new ATOM 0 HB2 GLU A 94 4.537 -9.158 6.354 1.00 0.81 H new ATOM 0 HB3 GLU A 94 4.089 -9.931 7.861 1.00 0.81 H new ATOM 0 HG2 GLU A 94 4.948 -11.292 5.286 1.00 1.60 H new ATOM 0 HG3 GLU A 94 5.834 -11.219 6.797 1.00 1.60 H new ATOM 1100 N MET A 95 0.642 -8.412 6.276 1.00 0.50 N ATOM 1101 CA MET A 95 -0.153 -7.201 6.533 1.00 0.52 C ATOM 1102 C MET A 95 -0.604 -7.004 7.994 1.00 0.48 C ATOM 1103 O MET A 95 -1.217 -5.979 8.305 1.00 0.57 O ATOM 1104 CB MET A 95 -1.311 -7.090 5.521 1.00 0.58 C ATOM 1105 CG MET A 95 -0.892 -6.312 4.263 1.00 0.95 C ATOM 1106 SD MET A 95 0.472 -7.004 3.297 1.00 1.62 S ATOM 1107 CE MET A 95 -0.417 -8.343 2.471 1.00 1.15 C ATOM 0 H MET A 95 0.166 -9.075 5.664 1.00 0.50 H new ATOM 0 HA MET A 95 0.525 -6.362 6.376 1.00 0.52 H new ATOM 0 HB2 MET A 95 -1.644 -8.088 5.238 1.00 0.58 H new ATOM 0 HB3 MET A 95 -2.159 -6.593 5.991 1.00 0.58 H new ATOM 0 HG2 MET A 95 -1.761 -6.226 3.611 1.00 0.95 H new ATOM 0 HG3 MET A 95 -0.617 -5.301 4.564 1.00 0.95 H new ATOM 0 HE1 MET A 95 0.282 -8.933 1.879 1.00 1.15 H new ATOM 0 HE2 MET A 95 -0.889 -8.981 3.218 1.00 1.15 H new ATOM 0 HE3 MET A 95 -1.181 -7.923 1.817 1.00 1.15 H new ATOM 1117 N HIS A 96 -0.220 -7.898 8.911 1.00 0.42 N ATOM 1118 CA HIS A 96 -0.218 -7.656 10.360 1.00 0.42 C ATOM 1119 C HIS A 96 0.764 -6.555 10.817 1.00 0.46 C ATOM 1120 O HIS A 96 0.551 -5.934 11.862 1.00 0.72 O ATOM 1121 CB HIS A 96 0.028 -8.984 11.100 1.00 0.56 C ATOM 1122 CG HIS A 96 1.476 -9.381 11.302 1.00 1.47 C ATOM 1123 ND1 HIS A 96 2.139 -9.404 12.509 1.00 2.76 N ATOM 1124 CD2 HIS A 96 2.364 -9.826 10.358 1.00 2.39 C ATOM 1125 CE1 HIS A 96 3.381 -9.868 12.302 1.00 3.48 C ATOM 1126 NE2 HIS A 96 3.583 -10.111 10.995 1.00 3.22 N ATOM 0 H HIS A 96 0.106 -8.832 8.662 1.00 0.42 H new ATOM 0 HA HIS A 96 -1.202 -7.267 10.620 1.00 0.42 H new ATOM 0 HB2 HIS A 96 -0.450 -8.925 12.078 1.00 0.56 H new ATOM 0 HB3 HIS A 96 -0.472 -9.781 10.549 1.00 0.56 H new ATOM 0 HD2 HIS A 96 2.161 -9.938 9.303 1.00 2.39 H new ATOM 0 HE1 HIS A 96 4.116 -10.025 13.077 1.00 3.48 H new ATOM 0 HE2 HIS A 96 4.445 -10.436 10.556 1.00 3.22 H new ATOM 1134 N GLY A 97 1.806 -6.287 10.023 1.00 0.38 N ATOM 1135 CA GLY A 97 2.781 -5.196 10.208 1.00 0.44 C ATOM 1136 C GLY A 97 2.412 -3.878 9.522 1.00 0.44 C ATOM 1137 O GLY A 97 2.901 -2.813 9.898 1.00 0.53 O ATOM 0 H GLY A 97 2.006 -6.848 9.195 1.00 0.38 H new ATOM 0 HA2 GLY A 97 2.900 -5.012 11.276 1.00 0.44 H new ATOM 0 HA3 GLY A 97 3.749 -5.526 9.832 1.00 0.44 H new ATOM 1141 N LEU A 98 1.566 -3.934 8.498 1.00 0.43 N ATOM 1142 CA LEU A 98 1.279 -2.807 7.604 1.00 0.45 C ATOM 1143 C LEU A 98 0.181 -1.882 8.145 1.00 0.51 C ATOM 1144 O LEU A 98 -0.789 -2.328 8.762 1.00 0.82 O ATOM 1145 CB LEU A 98 0.987 -3.312 6.192 1.00 0.49 C ATOM 1146 CG LEU A 98 2.309 -3.567 5.438 1.00 0.62 C ATOM 1147 CD1 LEU A 98 2.964 -4.913 5.709 1.00 1.55 C ATOM 1148 CD2 LEU A 98 2.062 -3.411 3.959 1.00 1.12 C ATOM 0 H LEU A 98 1.048 -4.779 8.258 1.00 0.43 H new ATOM 0 HA LEU A 98 2.172 -2.184 7.556 1.00 0.45 H new ATOM 0 HB2 LEU A 98 0.403 -4.231 6.239 1.00 0.49 H new ATOM 0 HB3 LEU A 98 0.386 -2.580 5.652 1.00 0.49 H new ATOM 0 HG LEU A 98 3.016 -2.828 5.815 1.00 0.62 H new ATOM 0 HD11 LEU A 98 3.885 -4.992 5.132 1.00 1.55 H new ATOM 0 HD12 LEU A 98 3.193 -4.999 6.771 1.00 1.55 H new ATOM 0 HD13 LEU A 98 2.284 -5.714 5.419 1.00 1.55 H new ATOM 0 HD21 LEU A 98 2.989 -3.589 3.414 1.00 1.12 H new ATOM 0 HD22 LEU A 98 1.309 -4.131 3.638 1.00 1.12 H new ATOM 0 HD23 LEU A 98 1.709 -2.400 3.754 1.00 1.12 H new ATOM 1160 N ARG A 99 0.332 -0.587 7.864 1.00 0.30 N ATOM 1161 CA ARG A 99 -0.611 0.495 8.196 1.00 0.27 C ATOM 1162 C ARG A 99 -1.013 1.240 6.920 1.00 0.28 C ATOM 1163 O ARG A 99 -0.232 2.037 6.402 1.00 0.30 O ATOM 1164 CB ARG A 99 0.000 1.410 9.269 1.00 0.34 C ATOM 1165 CG ARG A 99 -1.114 2.249 9.906 1.00 0.52 C ATOM 1166 CD ARG A 99 -0.562 3.299 10.867 1.00 0.74 C ATOM 1167 NE ARG A 99 -1.661 4.083 11.460 1.00 1.93 N ATOM 1168 CZ ARG A 99 -1.585 5.184 12.186 1.00 2.58 C ATOM 1169 NH1 ARG A 99 -0.485 5.819 12.451 1.00 2.38 N ATOM 1170 NH2 ARG A 99 -2.671 5.702 12.663 1.00 3.75 N ATOM 0 H ARG A 99 1.157 -0.241 7.373 1.00 0.30 H new ATOM 0 HA ARG A 99 -1.527 0.085 8.622 1.00 0.27 H new ATOM 0 HB2 ARG A 99 0.503 0.813 10.030 1.00 0.34 H new ATOM 0 HB3 ARG A 99 0.753 2.060 8.824 1.00 0.34 H new ATOM 0 HG2 ARG A 99 -1.690 2.742 9.122 1.00 0.52 H new ATOM 0 HG3 ARG A 99 -1.801 1.593 10.441 1.00 0.52 H new ATOM 0 HD2 ARG A 99 0.013 2.813 11.655 1.00 0.74 H new ATOM 0 HD3 ARG A 99 0.121 3.962 10.337 1.00 0.74 H new ATOM 0 HE ARG A 99 -2.602 3.729 11.287 1.00 1.93 H new ATOM 0 HH11 ARG A 99 0.404 5.472 12.090 1.00 2.38 H new ATOM 0 HH12 ARG A 99 -0.509 6.665 13.021 1.00 2.38 H new ATOM 0 HH21 ARG A 99 -3.571 5.260 12.477 1.00 3.75 H new ATOM 0 HH22 ARG A 99 -2.626 6.552 13.225 1.00 3.75 H new ATOM 1184 N ILE A 100 -2.206 0.948 6.403 1.00 0.27 N ATOM 1185 CA ILE A 100 -2.706 1.460 5.109 1.00 0.22 C ATOM 1186 C ILE A 100 -3.762 2.543 5.250 1.00 0.21 C ATOM 1187 O ILE A 100 -4.556 2.600 6.189 1.00 0.28 O ATOM 1188 CB ILE A 100 -3.162 0.330 4.137 1.00 0.22 C ATOM 1189 CG1 ILE A 100 -2.289 -0.934 4.266 1.00 0.29 C ATOM 1190 CG2 ILE A 100 -3.230 0.835 2.679 1.00 0.29 C ATOM 1191 CD1 ILE A 100 -2.566 -2.008 3.213 1.00 0.35 C ATOM 0 H ILE A 100 -2.873 0.337 6.875 1.00 0.27 H new ATOM 0 HA ILE A 100 -1.840 1.938 4.650 1.00 0.22 H new ATOM 0 HB ILE A 100 -4.172 0.043 4.430 1.00 0.22 H new ATOM 0 HG12 ILE A 100 -1.240 -0.644 4.203 1.00 0.29 H new ATOM 0 HG13 ILE A 100 -2.441 -1.366 5.255 1.00 0.29 H new ATOM 0 HG21 ILE A 100 -3.551 0.023 2.027 1.00 0.29 H new ATOM 0 HG22 ILE A 100 -3.942 1.657 2.612 1.00 0.29 H new ATOM 0 HG23 ILE A 100 -2.245 1.182 2.368 1.00 0.29 H new ATOM 0 HD11 ILE A 100 -1.907 -2.860 3.380 1.00 0.35 H new ATOM 0 HD12 ILE A 100 -3.604 -2.332 3.288 1.00 0.35 H new ATOM 0 HD13 ILE A 100 -2.384 -1.599 2.219 1.00 0.35 H new ATOM 1203 N PHE A 101 -3.676 3.428 4.269 1.00 0.25 N ATOM 1204 CA PHE A 101 -4.388 4.668 4.108 1.00 0.26 C ATOM 1205 C PHE A 101 -4.768 4.838 2.624 1.00 0.26 C ATOM 1206 O PHE A 101 -3.929 4.669 1.737 1.00 0.41 O ATOM 1207 CB PHE A 101 -3.381 5.730 4.526 1.00 0.29 C ATOM 1208 CG PHE A 101 -2.934 5.751 5.968 1.00 0.31 C ATOM 1209 CD1 PHE A 101 -3.568 6.588 6.901 1.00 1.85 C ATOM 1210 CD2 PHE A 101 -1.809 5.002 6.353 1.00 1.80 C ATOM 1211 CE1 PHE A 101 -3.050 6.692 8.202 1.00 1.88 C ATOM 1212 CE2 PHE A 101 -1.306 5.092 7.655 1.00 1.82 C ATOM 1213 CZ PHE A 101 -1.912 5.959 8.577 1.00 0.55 C ATOM 0 H PHE A 101 -3.037 3.270 3.490 1.00 0.25 H new ATOM 0 HA PHE A 101 -5.308 4.722 4.691 1.00 0.26 H new ATOM 0 HB2 PHE A 101 -2.494 5.614 3.903 1.00 0.29 H new ATOM 0 HB3 PHE A 101 -3.808 6.706 4.294 1.00 0.29 H new ATOM 0 HD1 PHE A 101 -4.448 7.148 6.620 1.00 1.85 H new ATOM 0 HD2 PHE A 101 -1.329 4.351 5.637 1.00 1.80 H new ATOM 0 HE1 PHE A 101 -3.530 7.341 8.920 1.00 1.88 H new ATOM 0 HE2 PHE A 101 -0.455 4.497 7.950 1.00 1.82 H new ATOM 0 HZ PHE A 101 -1.505 6.062 9.572 1.00 0.55 H new ATOM 1223 N THR A 102 -6.024 5.171 2.342 1.00 0.21 N ATOM 1224 CA THR A 102 -6.616 5.324 1.001 1.00 0.22 C ATOM 1225 C THR A 102 -7.664 6.417 1.033 1.00 0.23 C ATOM 1226 O THR A 102 -8.382 6.602 2.019 1.00 0.33 O ATOM 1227 CB THR A 102 -7.357 4.047 0.554 1.00 0.29 C ATOM 1228 OG1 THR A 102 -8.222 3.565 1.565 1.00 0.35 O ATOM 1229 CG2 THR A 102 -6.429 2.890 0.213 1.00 0.30 C ATOM 0 H THR A 102 -6.702 5.354 3.081 1.00 0.21 H new ATOM 0 HA THR A 102 -5.796 5.547 0.319 1.00 0.22 H new ATOM 0 HB THR A 102 -7.903 4.359 -0.336 1.00 0.29 H new ATOM 0 HG1 THR A 102 -9.145 3.569 1.235 1.00 0.35 H new ATOM 0 HG21 THR A 102 -7.021 2.027 -0.093 1.00 0.30 H new ATOM 0 HG22 THR A 102 -5.767 3.183 -0.602 1.00 0.30 H new ATOM 0 HG23 THR A 102 -5.834 2.630 1.089 1.00 0.30 H new ATOM 1237 N SER A 103 -7.794 7.087 -0.099 1.00 0.28 N ATOM 1238 CA SER A 103 -8.824 8.078 -0.346 1.00 0.28 C ATOM 1239 C SER A 103 -9.234 8.088 -1.820 1.00 0.23 C ATOM 1240 O SER A 103 -8.604 7.447 -2.664 1.00 0.27 O ATOM 1241 CB SER A 103 -8.358 9.465 0.129 1.00 0.33 C ATOM 1242 OG SER A 103 -6.965 9.708 -0.029 1.00 0.63 O ATOM 0 H SER A 103 -7.168 6.952 -0.893 1.00 0.28 H new ATOM 0 HA SER A 103 -9.710 7.811 0.230 1.00 0.28 H new ATOM 0 HB2 SER A 103 -8.911 10.227 -0.420 1.00 0.33 H new ATOM 0 HB3 SER A 103 -8.616 9.580 1.182 1.00 0.33 H new ATOM 0 HG SER A 103 -6.833 10.531 -0.545 1.00 0.63 H new ATOM 1248 N VAL A 104 -10.289 8.826 -2.146 1.00 0.26 N ATOM 1249 CA VAL A 104 -10.733 9.052 -3.529 1.00 0.24 C ATOM 1250 C VAL A 104 -11.098 10.521 -3.736 1.00 0.33 C ATOM 1251 O VAL A 104 -11.873 11.076 -2.951 1.00 0.49 O ATOM 1252 CB VAL A 104 -11.882 8.098 -3.895 1.00 0.26 C ATOM 1253 CG1 VAL A 104 -13.139 8.290 -3.065 1.00 0.35 C ATOM 1254 CG2 VAL A 104 -12.278 8.171 -5.371 1.00 0.31 C ATOM 0 H VAL A 104 -10.872 9.294 -1.452 1.00 0.26 H new ATOM 0 HA VAL A 104 -9.912 8.827 -4.210 1.00 0.24 H new ATOM 0 HB VAL A 104 -11.463 7.117 -3.673 1.00 0.26 H new ATOM 0 HG11 VAL A 104 -13.900 7.579 -3.387 1.00 0.35 H new ATOM 0 HG12 VAL A 104 -12.909 8.124 -2.013 1.00 0.35 H new ATOM 0 HG13 VAL A 104 -13.512 9.305 -3.199 1.00 0.35 H new ATOM 0 HG21 VAL A 104 -13.093 7.474 -5.564 1.00 0.31 H new ATOM 0 HG22 VAL A 104 -12.602 9.184 -5.611 1.00 0.31 H new ATOM 0 HG23 VAL A 104 -11.421 7.907 -5.991 1.00 0.31 H new ATOM 1264 N PRO A 105 -10.555 11.177 -4.773 1.00 0.40 N ATOM 1265 CA PRO A 105 -10.901 12.559 -5.078 1.00 0.60 C ATOM 1266 C PRO A 105 -12.311 12.620 -5.677 1.00 0.69 C ATOM 1267 O PRO A 105 -12.631 11.870 -6.604 1.00 0.73 O ATOM 1268 CB PRO A 105 -9.806 13.032 -6.034 1.00 0.72 C ATOM 1269 CG PRO A 105 -9.415 11.753 -6.779 1.00 0.61 C ATOM 1270 CD PRO A 105 -9.616 10.649 -5.757 1.00 0.42 C ATOM 0 HA PRO A 105 -10.938 13.209 -4.204 1.00 0.60 H new ATOM 0 HB2 PRO A 105 -10.171 13.800 -6.716 1.00 0.72 H new ATOM 0 HB3 PRO A 105 -8.960 13.460 -5.497 1.00 0.72 H new ATOM 0 HG2 PRO A 105 -10.039 11.599 -7.659 1.00 0.61 H new ATOM 0 HG3 PRO A 105 -8.382 11.793 -7.124 1.00 0.61 H new ATOM 0 HD2 PRO A 105 -10.010 9.748 -6.228 1.00 0.42 H new ATOM 0 HD3 PRO A 105 -8.671 10.376 -5.287 1.00 0.42 H new