USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 599 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 75 TYR OH : rot -134:sc= 0.75 USER MOD Set 1.2: A 79 HIS : no HE2:sc= 1.25 K(o=2,f=-3.8!) USER MOD Set 2.1: A 33 THR OG1 : rot 180:sc= -1.21 USER MOD Set 2.2: A 43 MET CE :methyl -176:sc= -6.56! (180deg=-5.29!) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.462 USER MOD Single : A 4 GLN : amide:sc= -3.04! C(o=-3!,f=-2.7!) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.975 F(o=-1.5,f=-0.98) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 167:sc= 1.96 (180deg=1.59) USER MOD Single : A 31 SER OG : rot 180:sc=0.000231 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -174:sc=-0.00183 (180deg=-0.0519) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 ASN : amide:sc= -0.0818 X(o=-0.082,f=0) USER MOD Single : A 67 LYS NZ :NH3+ -165:sc= 2.03 (180deg=1.54) USER MOD Single : A 68 THR OG1 : rot -97:sc= 2.25 USER MOD Single : A 73 THR OG1 : rot 86:sc= 1.1 USER MOD Single : A 74 LYS NZ :NH3+ -170:sc=-0.00789 (180deg=-0.0986) USER MOD Single : A 80 GLN :FLIP amide:sc= -1.32 F(o=-3.6!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 23 N THR A 3 -12.245 -7.265 -0.912 1.00 0.54 N ATOM 24 CA THR A 3 -11.879 -7.985 0.263 1.00 0.48 C ATOM 25 C THR A 3 -10.555 -7.441 0.732 1.00 0.39 C ATOM 26 O THR A 3 -9.799 -6.875 -0.061 1.00 0.37 O ATOM 27 CB THR A 3 -11.754 -9.505 0.017 1.00 0.54 C ATOM 28 OG1 THR A 3 -10.704 -9.758 -0.926 1.00 1.05 O ATOM 29 CG2 THR A 3 -13.058 -10.067 -0.506 1.00 0.94 C ATOM 0 HA THR A 3 -12.661 -7.854 1.011 1.00 0.48 H new ATOM 0 HB THR A 3 -11.518 -9.993 0.963 1.00 0.54 H new ATOM 0 HG1 THR A 3 -10.627 -10.723 -1.078 1.00 1.05 H new ATOM 0 HG21 THR A 3 -12.951 -11.139 -0.673 1.00 0.94 H new ATOM 0 HG22 THR A 3 -13.849 -9.891 0.223 1.00 0.94 H new ATOM 0 HG23 THR A 3 -13.315 -9.577 -1.445 1.00 0.94 H new ATOM 37 N GLN A 4 -10.247 -7.622 1.956 1.00 0.39 N ATOM 38 CA GLN A 4 -9.035 -7.088 2.492 1.00 0.34 C ATOM 39 C GLN A 4 -7.826 -7.818 1.928 1.00 0.27 C ATOM 40 O GLN A 4 -6.725 -7.281 1.872 1.00 0.25 O ATOM 41 CB GLN A 4 -9.080 -7.127 3.979 1.00 0.47 C ATOM 42 CG GLN A 4 -10.199 -6.271 4.513 1.00 0.63 C ATOM 43 CD GLN A 4 -10.227 -6.266 6.022 1.00 0.81 C ATOM 44 OE1 GLN A 4 -10.880 -7.092 6.646 1.00 1.25 O ATOM 45 NE2 GLN A 4 -9.512 -5.340 6.619 1.00 1.20 N ATOM 0 H GLN A 4 -10.818 -8.141 2.623 1.00 0.39 H new ATOM 0 HA GLN A 4 -8.936 -6.045 2.192 1.00 0.34 H new ATOM 0 HB2 GLN A 4 -9.213 -8.155 4.315 1.00 0.47 H new ATOM 0 HB3 GLN A 4 -8.129 -6.781 4.383 1.00 0.47 H new ATOM 0 HG2 GLN A 4 -10.083 -5.251 4.148 1.00 0.63 H new ATOM 0 HG3 GLN A 4 -11.152 -6.639 4.133 1.00 0.63 H new ATOM 0 HE21 GLN A 4 -8.981 -4.669 6.064 1.00 1.20 H new ATOM 0 HE22 GLN A 4 -9.488 -5.292 7.638 1.00 1.20 H new ATOM 54 N GLU A 5 -8.076 -9.014 1.439 1.00 0.33 N ATOM 55 CA GLU A 5 -7.060 -9.817 0.787 1.00 0.37 C ATOM 56 C GLU A 5 -6.794 -9.229 -0.572 1.00 0.30 C ATOM 57 O GLU A 5 -5.672 -9.108 -0.991 1.00 0.32 O ATOM 58 CB GLU A 5 -7.512 -11.258 0.613 1.00 0.56 C ATOM 59 CG GLU A 5 -7.695 -12.038 1.893 1.00 0.85 C ATOM 60 CD GLU A 5 -8.070 -13.464 1.602 1.00 1.42 C ATOM 61 OE1 GLU A 5 -7.189 -14.257 1.242 1.00 2.30 O ATOM 62 OE2 GLU A 5 -9.256 -13.815 1.703 1.00 1.67 O ATOM 0 H GLU A 5 -8.993 -9.460 1.482 1.00 0.33 H new ATOM 0 HA GLU A 5 -6.164 -9.813 1.407 1.00 0.37 H new ATOM 0 HB2 GLU A 5 -8.455 -11.262 0.067 1.00 0.56 H new ATOM 0 HB3 GLU A 5 -6.782 -11.777 -0.008 1.00 0.56 H new ATOM 0 HG2 GLU A 5 -6.774 -12.011 2.475 1.00 0.85 H new ATOM 0 HG3 GLU A 5 -8.470 -11.571 2.501 1.00 0.85 H new ATOM 69 N GLU A 6 -7.870 -8.829 -1.230 1.00 0.31 N ATOM 70 CA GLU A 6 -7.831 -8.205 -2.548 1.00 0.34 C ATOM 71 C GLU A 6 -7.041 -6.911 -2.455 1.00 0.25 C ATOM 72 O GLU A 6 -6.301 -6.552 -3.360 1.00 0.27 O ATOM 73 CB GLU A 6 -9.257 -7.878 -2.974 1.00 0.47 C ATOM 74 CG GLU A 6 -9.452 -7.467 -4.408 1.00 0.57 C ATOM 75 CD GLU A 6 -9.416 -8.637 -5.326 1.00 1.19 C ATOM 76 OE1 GLU A 6 -10.202 -9.583 -5.142 1.00 1.92 O ATOM 77 OE2 GLU A 6 -8.550 -8.655 -6.222 1.00 1.75 O ATOM 0 H GLU A 6 -8.814 -8.930 -0.858 1.00 0.31 H new ATOM 0 HA GLU A 6 -7.365 -8.877 -3.269 1.00 0.34 H new ATOM 0 HB2 GLU A 6 -9.879 -8.752 -2.782 1.00 0.47 H new ATOM 0 HB3 GLU A 6 -9.628 -7.076 -2.336 1.00 0.47 H new ATOM 0 HG2 GLU A 6 -10.407 -6.952 -4.512 1.00 0.57 H new ATOM 0 HG3 GLU A 6 -8.675 -6.758 -4.692 1.00 0.57 H new ATOM 84 N ILE A 7 -7.232 -6.221 -1.350 1.00 0.21 N ATOM 85 CA ILE A 7 -6.533 -4.992 -1.066 1.00 0.19 C ATOM 86 C ILE A 7 -5.039 -5.283 -0.974 1.00 0.18 C ATOM 87 O ILE A 7 -4.248 -4.736 -1.720 1.00 0.21 O ATOM 88 CB ILE A 7 -7.014 -4.408 0.268 1.00 0.20 C ATOM 89 CG1 ILE A 7 -8.533 -4.208 0.239 1.00 0.25 C ATOM 90 CG2 ILE A 7 -6.300 -3.104 0.548 1.00 0.26 C ATOM 91 CD1 ILE A 7 -9.120 -3.622 1.504 1.00 0.29 C ATOM 0 H ILE A 7 -7.884 -6.503 -0.618 1.00 0.21 H new ATOM 0 HA ILE A 7 -6.730 -4.273 -1.862 1.00 0.19 H new ATOM 0 HB ILE A 7 -6.779 -5.106 1.071 1.00 0.20 H new ATOM 0 HG12 ILE A 7 -8.783 -3.555 -0.597 1.00 0.25 H new ATOM 0 HG13 ILE A 7 -9.008 -5.170 0.046 1.00 0.25 H new ATOM 0 HG21 ILE A 7 -6.647 -2.696 1.497 1.00 0.26 H new ATOM 0 HG22 ILE A 7 -5.226 -3.281 0.600 1.00 0.26 H new ATOM 0 HG23 ILE A 7 -6.512 -2.394 -0.252 1.00 0.26 H new ATOM 0 HD11 ILE A 7 -10.199 -3.517 1.390 1.00 0.29 H new ATOM 0 HD12 ILE A 7 -8.906 -4.283 2.344 1.00 0.29 H new ATOM 0 HD13 ILE A 7 -8.678 -2.643 1.691 1.00 0.29 H new ATOM 103 N VAL A 8 -4.679 -6.132 -0.042 1.00 0.18 N ATOM 104 CA VAL A 8 -3.308 -6.560 0.145 1.00 0.20 C ATOM 105 C VAL A 8 -2.700 -7.130 -1.162 1.00 0.23 C ATOM 106 O VAL A 8 -1.562 -6.838 -1.493 1.00 0.26 O ATOM 107 CB VAL A 8 -3.228 -7.581 1.301 1.00 0.23 C ATOM 108 CG1 VAL A 8 -1.851 -8.206 1.374 1.00 0.32 C ATOM 109 CG2 VAL A 8 -3.566 -6.883 2.618 1.00 0.23 C ATOM 0 H VAL A 8 -5.335 -6.552 0.617 1.00 0.18 H new ATOM 0 HA VAL A 8 -2.710 -5.688 0.411 1.00 0.20 H new ATOM 0 HB VAL A 8 -3.948 -8.379 1.118 1.00 0.23 H new ATOM 0 HG11 VAL A 8 -1.819 -8.921 2.196 1.00 0.32 H new ATOM 0 HG12 VAL A 8 -1.634 -8.719 0.437 1.00 0.32 H new ATOM 0 HG13 VAL A 8 -1.107 -7.428 1.542 1.00 0.32 H new ATOM 0 HG21 VAL A 8 -3.510 -7.602 3.436 1.00 0.23 H new ATOM 0 HG22 VAL A 8 -2.855 -6.076 2.795 1.00 0.23 H new ATOM 0 HG23 VAL A 8 -4.574 -6.473 2.564 1.00 0.23 H new ATOM 119 N ALA A 9 -3.482 -7.895 -1.902 1.00 0.24 N ATOM 120 CA ALA A 9 -3.056 -8.455 -3.190 1.00 0.28 C ATOM 121 C ALA A 9 -2.803 -7.339 -4.190 1.00 0.26 C ATOM 122 O ALA A 9 -1.828 -7.372 -4.947 1.00 0.29 O ATOM 123 CB ALA A 9 -4.103 -9.423 -3.730 1.00 0.32 C ATOM 0 H ALA A 9 -4.432 -8.151 -1.635 1.00 0.24 H new ATOM 0 HA ALA A 9 -2.128 -9.006 -3.036 1.00 0.28 H new ATOM 0 HB1 ALA A 9 -3.767 -9.826 -4.685 1.00 0.32 H new ATOM 0 HB2 ALA A 9 -4.244 -10.239 -3.021 1.00 0.32 H new ATOM 0 HB3 ALA A 9 -5.047 -8.897 -3.870 1.00 0.32 H new ATOM 129 N GLY A 10 -3.670 -6.335 -4.158 1.00 0.24 N ATOM 130 CA GLY A 10 -3.532 -5.176 -4.998 1.00 0.25 C ATOM 131 C GLY A 10 -2.295 -4.420 -4.631 1.00 0.25 C ATOM 132 O GLY A 10 -1.583 -3.937 -5.480 1.00 0.31 O ATOM 0 H GLY A 10 -4.485 -6.311 -3.545 1.00 0.24 H new ATOM 0 HA2 GLY A 10 -3.486 -5.479 -6.044 1.00 0.25 H new ATOM 0 HA3 GLY A 10 -4.406 -4.533 -4.891 1.00 0.25 H new ATOM 136 N LEU A 11 -2.043 -4.331 -3.353 1.00 0.21 N ATOM 137 CA LEU A 11 -0.839 -3.722 -2.863 1.00 0.22 C ATOM 138 C LEU A 11 0.372 -4.521 -3.328 1.00 0.23 C ATOM 139 O LEU A 11 1.312 -3.962 -3.859 1.00 0.26 O ATOM 140 CB LEU A 11 -0.862 -3.634 -1.336 1.00 0.22 C ATOM 141 CG LEU A 11 -1.896 -2.691 -0.720 1.00 0.23 C ATOM 142 CD1 LEU A 11 -1.869 -2.799 0.796 1.00 0.28 C ATOM 143 CD2 LEU A 11 -1.626 -1.257 -1.149 1.00 0.29 C ATOM 0 H LEU A 11 -2.666 -4.678 -2.624 1.00 0.21 H new ATOM 0 HA LEU A 11 -0.772 -2.710 -3.262 1.00 0.22 H new ATOM 0 HB2 LEU A 11 -1.035 -4.635 -0.940 1.00 0.22 H new ATOM 0 HB3 LEU A 11 0.127 -3.323 -0.998 1.00 0.22 H new ATOM 0 HG LEU A 11 -2.885 -2.980 -1.075 1.00 0.23 H new ATOM 0 HD11 LEU A 11 -2.610 -2.123 1.222 1.00 0.28 H new ATOM 0 HD12 LEU A 11 -2.099 -3.822 1.092 1.00 0.28 H new ATOM 0 HD13 LEU A 11 -0.878 -2.530 1.162 1.00 0.28 H new ATOM 0 HD21 LEU A 11 -2.370 -0.597 -0.703 1.00 0.29 H new ATOM 0 HD22 LEU A 11 -0.631 -0.959 -0.817 1.00 0.29 H new ATOM 0 HD23 LEU A 11 -1.683 -1.185 -2.235 1.00 0.29 H new ATOM 155 N ALA A 12 0.297 -5.827 -3.168 1.00 0.21 N ATOM 156 CA ALA A 12 1.363 -6.744 -3.531 1.00 0.22 C ATOM 157 C ALA A 12 1.763 -6.622 -5.001 1.00 0.23 C ATOM 158 O ALA A 12 2.953 -6.581 -5.313 1.00 0.24 O ATOM 159 CB ALA A 12 0.981 -8.178 -3.169 1.00 0.24 C ATOM 0 H ALA A 12 -0.522 -6.291 -2.775 1.00 0.21 H new ATOM 0 HA ALA A 12 2.244 -6.467 -2.952 1.00 0.22 H new ATOM 0 HB1 ALA A 12 1.791 -8.852 -3.448 1.00 0.24 H new ATOM 0 HB2 ALA A 12 0.804 -8.248 -2.096 1.00 0.24 H new ATOM 0 HB3 ALA A 12 0.074 -8.459 -3.705 1.00 0.24 H new ATOM 165 N GLU A 13 0.780 -6.529 -5.892 1.00 0.24 N ATOM 166 CA GLU A 13 1.065 -6.389 -7.326 1.00 0.28 C ATOM 167 C GLU A 13 1.752 -5.059 -7.636 1.00 0.25 C ATOM 168 O GLU A 13 2.756 -5.013 -8.360 1.00 0.33 O ATOM 169 CB GLU A 13 -0.185 -6.626 -8.194 1.00 0.44 C ATOM 170 CG GLU A 13 -1.355 -5.752 -7.821 1.00 0.53 C ATOM 171 CD GLU A 13 -2.555 -5.915 -8.692 1.00 1.02 C ATOM 172 OE1 GLU A 13 -3.362 -6.802 -8.431 1.00 1.46 O ATOM 173 OE2 GLU A 13 -2.695 -5.199 -9.699 1.00 1.23 O ATOM 0 H GLU A 13 -0.212 -6.547 -5.655 1.00 0.24 H new ATOM 0 HA GLU A 13 1.770 -7.176 -7.592 1.00 0.28 H new ATOM 0 HB2 GLU A 13 0.070 -6.450 -9.239 1.00 0.44 H new ATOM 0 HB3 GLU A 13 -0.482 -7.671 -8.110 1.00 0.44 H new ATOM 0 HG2 GLU A 13 -1.638 -5.967 -6.791 1.00 0.53 H new ATOM 0 HG3 GLU A 13 -1.038 -4.710 -7.853 1.00 0.53 H new ATOM 180 N ILE A 14 1.252 -4.012 -7.036 1.00 0.23 N ATOM 181 CA ILE A 14 1.794 -2.679 -7.187 1.00 0.25 C ATOM 182 C ILE A 14 3.220 -2.627 -6.641 1.00 0.22 C ATOM 183 O ILE A 14 4.146 -2.174 -7.317 1.00 0.22 O ATOM 184 CB ILE A 14 0.898 -1.698 -6.424 1.00 0.30 C ATOM 185 CG1 ILE A 14 -0.442 -1.621 -7.123 1.00 0.33 C ATOM 186 CG2 ILE A 14 1.536 -0.322 -6.316 1.00 0.36 C ATOM 187 CD1 ILE A 14 -1.492 -0.920 -6.325 1.00 0.41 C ATOM 0 H ILE A 14 0.443 -4.057 -6.417 1.00 0.23 H new ATOM 0 HA ILE A 14 1.823 -2.407 -8.242 1.00 0.25 H new ATOM 0 HB ILE A 14 0.762 -2.060 -5.405 1.00 0.30 H new ATOM 0 HG12 ILE A 14 -0.317 -1.106 -8.075 1.00 0.33 H new ATOM 0 HG13 ILE A 14 -0.783 -2.631 -7.349 1.00 0.33 H new ATOM 0 HG21 ILE A 14 0.871 0.346 -5.769 1.00 0.36 H new ATOM 0 HG22 ILE A 14 2.486 -0.402 -5.787 1.00 0.36 H new ATOM 0 HG23 ILE A 14 1.710 0.078 -7.315 1.00 0.36 H new ATOM 0 HD11 ILE A 14 -2.425 -0.902 -6.888 1.00 0.41 H new ATOM 0 HD12 ILE A 14 -1.646 -1.447 -5.383 1.00 0.41 H new ATOM 0 HD13 ILE A 14 -1.172 0.102 -6.121 1.00 0.41 H new ATOM 199 N VAL A 15 3.383 -3.093 -5.420 1.00 0.21 N ATOM 200 CA VAL A 15 4.668 -3.107 -4.757 1.00 0.19 C ATOM 201 C VAL A 15 5.676 -3.957 -5.518 1.00 0.18 C ATOM 202 O VAL A 15 6.831 -3.587 -5.624 1.00 0.22 O ATOM 203 CB VAL A 15 4.548 -3.584 -3.282 1.00 0.22 C ATOM 204 CG1 VAL A 15 5.909 -3.714 -2.606 1.00 0.23 C ATOM 205 CG2 VAL A 15 3.691 -2.622 -2.503 1.00 0.29 C ATOM 0 H VAL A 15 2.622 -3.475 -4.858 1.00 0.21 H new ATOM 0 HA VAL A 15 5.033 -2.080 -4.745 1.00 0.19 H new ATOM 0 HB VAL A 15 4.088 -4.572 -3.296 1.00 0.22 H new ATOM 0 HG11 VAL A 15 5.774 -4.050 -1.578 1.00 0.23 H new ATOM 0 HG12 VAL A 15 6.517 -4.439 -3.148 1.00 0.23 H new ATOM 0 HG13 VAL A 15 6.411 -2.746 -2.609 1.00 0.23 H new ATOM 0 HG21 VAL A 15 3.610 -2.961 -1.470 1.00 0.29 H new ATOM 0 HG22 VAL A 15 4.144 -1.631 -2.525 1.00 0.29 H new ATOM 0 HG23 VAL A 15 2.697 -2.577 -2.949 1.00 0.29 H new ATOM 215 N ASN A 16 5.243 -5.052 -6.080 1.00 0.17 N ATOM 216 CA ASN A 16 6.160 -5.914 -6.810 1.00 0.19 C ATOM 217 C ASN A 16 6.690 -5.205 -8.047 1.00 0.22 C ATOM 218 O ASN A 16 7.861 -5.320 -8.385 1.00 0.27 O ATOM 219 CB ASN A 16 5.493 -7.208 -7.235 1.00 0.23 C ATOM 220 CG ASN A 16 6.494 -8.276 -7.665 1.00 0.31 C ATOM 221 OD1 ASN A 16 7.555 -8.429 -6.916 1.00 0.64 O flip ATOM 222 ND2 ASN A 16 6.247 -9.023 -8.600 1.00 0.29 N flip ATOM 0 H ASN A 16 4.276 -5.374 -6.053 1.00 0.17 H new ATOM 0 HA ASN A 16 6.983 -6.148 -6.135 1.00 0.19 H new ATOM 0 HB2 ASN A 16 4.893 -7.590 -6.409 1.00 0.23 H new ATOM 0 HB3 ASN A 16 4.809 -7.005 -8.059 1.00 0.23 H new ATOM 0 HD21 ASN A 16 5.410 -8.875 -9.164 1.00 0.29 H new ATOM 0 HD22 ASN A 16 6.878 -9.795 -8.816 1.00 0.29 H new ATOM 229 N GLU A 17 5.835 -4.440 -8.685 1.00 0.23 N ATOM 230 CA GLU A 17 6.193 -3.748 -9.900 1.00 0.29 C ATOM 231 C GLU A 17 6.963 -2.442 -9.611 1.00 0.30 C ATOM 232 O GLU A 17 8.018 -2.183 -10.195 1.00 0.44 O ATOM 233 CB GLU A 17 4.928 -3.480 -10.707 1.00 0.38 C ATOM 234 CG GLU A 17 5.159 -2.837 -12.052 1.00 0.63 C ATOM 235 CD GLU A 17 3.898 -2.767 -12.858 1.00 1.21 C ATOM 236 OE1 GLU A 17 3.449 -3.805 -13.378 1.00 1.48 O ATOM 237 OE2 GLU A 17 3.313 -1.652 -12.967 1.00 2.00 O ATOM 0 H GLU A 17 4.876 -4.281 -8.378 1.00 0.23 H new ATOM 0 HA GLU A 17 6.866 -4.379 -10.481 1.00 0.29 H new ATOM 0 HB2 GLU A 17 4.403 -4.423 -10.857 1.00 0.38 H new ATOM 0 HB3 GLU A 17 4.270 -2.838 -10.122 1.00 0.38 H new ATOM 0 HG2 GLU A 17 5.557 -1.832 -11.911 1.00 0.63 H new ATOM 0 HG3 GLU A 17 5.911 -3.403 -12.602 1.00 0.63 H new ATOM 244 N ILE A 18 6.450 -1.647 -8.707 1.00 0.23 N ATOM 245 CA ILE A 18 7.047 -0.358 -8.402 1.00 0.25 C ATOM 246 C ILE A 18 8.234 -0.487 -7.444 1.00 0.25 C ATOM 247 O ILE A 18 9.321 -0.004 -7.730 1.00 0.28 O ATOM 248 CB ILE A 18 5.991 0.597 -7.793 1.00 0.25 C ATOM 249 CG1 ILE A 18 4.912 0.910 -8.825 1.00 0.27 C ATOM 250 CG2 ILE A 18 6.656 1.875 -7.340 1.00 0.28 C ATOM 251 CD1 ILE A 18 3.725 1.666 -8.288 1.00 0.28 C ATOM 0 H ILE A 18 5.615 -1.865 -8.163 1.00 0.23 H new ATOM 0 HA ILE A 18 7.416 0.054 -9.341 1.00 0.25 H new ATOM 0 HB ILE A 18 5.528 0.112 -6.934 1.00 0.25 H new ATOM 0 HG12 ILE A 18 5.359 1.489 -9.633 1.00 0.27 H new ATOM 0 HG13 ILE A 18 4.562 -0.026 -9.260 1.00 0.27 H new ATOM 0 HG21 ILE A 18 5.908 2.543 -6.913 1.00 0.28 H new ATOM 0 HG22 ILE A 18 7.410 1.646 -6.587 1.00 0.28 H new ATOM 0 HG23 ILE A 18 7.131 2.360 -8.193 1.00 0.28 H new ATOM 0 HD11 ILE A 18 3.012 1.843 -9.093 1.00 0.28 H new ATOM 0 HD12 ILE A 18 3.247 1.082 -7.501 1.00 0.28 H new ATOM 0 HD13 ILE A 18 4.056 2.621 -7.880 1.00 0.28 H new ATOM 263 N ALA A 19 8.021 -1.135 -6.326 1.00 0.23 N ATOM 264 CA ALA A 19 9.046 -1.267 -5.311 1.00 0.26 C ATOM 265 C ALA A 19 10.030 -2.373 -5.692 1.00 0.26 C ATOM 266 O ALA A 19 11.225 -2.267 -5.456 1.00 0.34 O ATOM 267 CB ALA A 19 8.393 -1.567 -3.969 1.00 0.28 C ATOM 0 H ALA A 19 7.137 -1.586 -6.091 1.00 0.23 H new ATOM 0 HA ALA A 19 9.601 -0.332 -5.234 1.00 0.26 H new ATOM 0 HB1 ALA A 19 9.163 -1.667 -3.204 1.00 0.28 H new ATOM 0 HB2 ALA A 19 7.719 -0.753 -3.702 1.00 0.28 H new ATOM 0 HB3 ALA A 19 7.828 -2.497 -4.039 1.00 0.28 H new ATOM 273 N GLY A 20 9.518 -3.422 -6.287 1.00 0.23 N ATOM 274 CA GLY A 20 10.359 -4.526 -6.692 1.00 0.26 C ATOM 275 C GLY A 20 10.402 -5.597 -5.635 1.00 0.29 C ATOM 276 O GLY A 20 11.158 -6.556 -5.735 1.00 0.46 O ATOM 0 H GLY A 20 8.527 -3.537 -6.502 1.00 0.23 H new ATOM 0 HA2 GLY A 20 9.985 -4.948 -7.625 1.00 0.26 H new ATOM 0 HA3 GLY A 20 11.368 -4.164 -6.888 1.00 0.26 H new ATOM 280 N ILE A 21 9.572 -5.445 -4.628 1.00 0.27 N ATOM 281 CA ILE A 21 9.529 -6.389 -3.530 1.00 0.30 C ATOM 282 C ILE A 21 8.494 -7.465 -3.841 1.00 0.28 C ATOM 283 O ILE A 21 7.408 -7.137 -4.308 1.00 0.28 O ATOM 284 CB ILE A 21 9.166 -5.687 -2.180 1.00 0.32 C ATOM 285 CG1 ILE A 21 10.175 -4.562 -1.847 1.00 0.37 C ATOM 286 CG2 ILE A 21 9.089 -6.696 -1.027 1.00 0.36 C ATOM 287 CD1 ILE A 21 11.619 -5.024 -1.695 1.00 0.42 C ATOM 0 H ILE A 21 8.912 -4.671 -4.545 1.00 0.27 H new ATOM 0 HA ILE A 21 10.519 -6.832 -3.419 1.00 0.30 H new ATOM 0 HB ILE A 21 8.180 -5.238 -2.303 1.00 0.32 H new ATOM 0 HG12 ILE A 21 10.130 -3.808 -2.633 1.00 0.37 H new ATOM 0 HG13 ILE A 21 9.864 -4.076 -0.922 1.00 0.37 H new ATOM 0 HG21 ILE A 21 8.835 -6.175 -0.104 1.00 0.36 H new ATOM 0 HG22 ILE A 21 8.324 -7.441 -1.246 1.00 0.36 H new ATOM 0 HG23 ILE A 21 10.054 -7.190 -0.911 1.00 0.36 H new ATOM 0 HD11 ILE A 21 12.252 -4.168 -1.463 1.00 0.42 H new ATOM 0 HD12 ILE A 21 11.685 -5.754 -0.888 1.00 0.42 H new ATOM 0 HD13 ILE A 21 11.955 -5.481 -2.626 1.00 0.42 H new ATOM 299 N PRO A 22 8.872 -8.755 -3.693 1.00 0.31 N ATOM 300 CA PRO A 22 8.001 -9.916 -3.856 1.00 0.34 C ATOM 301 C PRO A 22 6.565 -9.710 -3.402 1.00 0.30 C ATOM 302 O PRO A 22 6.311 -9.327 -2.259 1.00 0.28 O ATOM 303 CB PRO A 22 8.681 -10.983 -2.962 1.00 0.39 C ATOM 304 CG PRO A 22 9.987 -10.383 -2.527 1.00 0.41 C ATOM 305 CD PRO A 22 10.224 -9.210 -3.418 1.00 0.36 C ATOM 0 HA PRO A 22 7.904 -10.174 -4.911 1.00 0.34 H new ATOM 0 HB2 PRO A 22 8.057 -11.227 -2.102 1.00 0.39 H new ATOM 0 HB3 PRO A 22 8.841 -11.910 -3.513 1.00 0.39 H new ATOM 0 HG2 PRO A 22 9.945 -10.076 -1.482 1.00 0.41 H new ATOM 0 HG3 PRO A 22 10.796 -11.108 -2.614 1.00 0.41 H new ATOM 0 HD2 PRO A 22 10.821 -8.441 -2.928 1.00 0.36 H new ATOM 0 HD3 PRO A 22 10.752 -9.491 -4.329 1.00 0.36 H new ATOM 313 N VAL A 23 5.632 -10.020 -4.317 1.00 0.31 N ATOM 314 CA VAL A 23 4.169 -10.020 -4.068 1.00 0.29 C ATOM 315 C VAL A 23 3.879 -10.841 -2.824 1.00 0.29 C ATOM 316 O VAL A 23 2.980 -10.548 -2.033 1.00 0.42 O ATOM 317 CB VAL A 23 3.430 -10.718 -5.272 1.00 0.36 C ATOM 318 CG1 VAL A 23 1.940 -10.907 -5.025 1.00 0.69 C ATOM 319 CG2 VAL A 23 3.630 -9.952 -6.544 1.00 0.41 C ATOM 0 H VAL A 23 5.872 -10.284 -5.273 1.00 0.31 H new ATOM 0 HA VAL A 23 3.828 -8.991 -3.950 1.00 0.29 H new ATOM 0 HB VAL A 23 3.879 -11.707 -5.364 1.00 0.36 H new ATOM 0 HG11 VAL A 23 1.487 -11.392 -5.889 1.00 0.69 H new ATOM 0 HG12 VAL A 23 1.794 -11.528 -4.142 1.00 0.69 H new ATOM 0 HG13 VAL A 23 1.471 -9.936 -4.867 1.00 0.69 H new ATOM 0 HG21 VAL A 23 3.109 -10.456 -7.358 1.00 0.41 H new ATOM 0 HG22 VAL A 23 3.232 -8.944 -6.428 1.00 0.41 H new ATOM 0 HG23 VAL A 23 4.694 -9.898 -6.773 1.00 0.41 H new ATOM 329 N GLU A 24 4.680 -11.839 -2.656 1.00 0.31 N ATOM 330 CA GLU A 24 4.499 -12.779 -1.616 1.00 0.36 C ATOM 331 C GLU A 24 5.061 -12.286 -0.287 1.00 0.35 C ATOM 332 O GLU A 24 4.599 -12.701 0.774 1.00 0.48 O ATOM 333 CB GLU A 24 5.090 -14.111 -2.005 1.00 0.55 C ATOM 334 CG GLU A 24 4.503 -14.665 -3.284 1.00 1.41 C ATOM 335 CD GLU A 24 5.292 -15.810 -3.808 1.00 1.82 C ATOM 336 OE1 GLU A 24 6.334 -15.569 -4.456 1.00 2.01 O ATOM 337 OE2 GLU A 24 4.909 -16.970 -3.577 1.00 2.34 O ATOM 0 H GLU A 24 5.489 -12.022 -3.249 1.00 0.31 H new ATOM 0 HA GLU A 24 3.427 -12.906 -1.469 1.00 0.36 H new ATOM 0 HB2 GLU A 24 6.168 -14.004 -2.123 1.00 0.55 H new ATOM 0 HB3 GLU A 24 4.927 -14.825 -1.197 1.00 0.55 H new ATOM 0 HG2 GLU A 24 3.477 -14.984 -3.103 1.00 1.41 H new ATOM 0 HG3 GLU A 24 4.464 -13.877 -4.036 1.00 1.41 H new ATOM 344 N ASP A 25 6.032 -11.391 -0.332 1.00 0.30 N ATOM 345 CA ASP A 25 6.591 -10.864 0.908 1.00 0.32 C ATOM 346 C ASP A 25 5.703 -9.752 1.392 1.00 0.29 C ATOM 347 O ASP A 25 5.707 -9.397 2.557 1.00 0.32 O ATOM 348 CB ASP A 25 8.036 -10.367 0.757 1.00 0.38 C ATOM 349 CG ASP A 25 8.679 -10.089 2.115 1.00 0.46 C ATOM 350 OD1 ASP A 25 8.920 -11.024 2.898 1.00 0.69 O ATOM 351 OD2 ASP A 25 8.981 -8.915 2.410 1.00 0.53 O ATOM 0 H ASP A 25 6.444 -11.019 -1.188 1.00 0.30 H new ATOM 0 HA ASP A 25 6.629 -11.677 1.633 1.00 0.32 H new ATOM 0 HB2 ASP A 25 8.624 -11.112 0.221 1.00 0.38 H new ATOM 0 HB3 ASP A 25 8.048 -9.458 0.155 1.00 0.38 H new ATOM 356 N VAL A 26 4.908 -9.226 0.476 1.00 0.27 N ATOM 357 CA VAL A 26 3.914 -8.222 0.781 1.00 0.27 C ATOM 358 C VAL A 26 2.739 -8.896 1.520 1.00 0.29 C ATOM 359 O VAL A 26 1.728 -9.286 0.935 1.00 0.37 O ATOM 360 CB VAL A 26 3.421 -7.509 -0.507 1.00 0.29 C ATOM 361 CG1 VAL A 26 2.396 -6.448 -0.185 1.00 0.40 C ATOM 362 CG2 VAL A 26 4.586 -6.886 -1.251 1.00 0.38 C ATOM 0 H VAL A 26 4.938 -9.489 -0.509 1.00 0.27 H new ATOM 0 HA VAL A 26 4.359 -7.458 1.419 1.00 0.27 H new ATOM 0 HB VAL A 26 2.953 -8.261 -1.142 1.00 0.29 H new ATOM 0 HG11 VAL A 26 2.069 -5.966 -1.106 1.00 0.40 H new ATOM 0 HG12 VAL A 26 1.539 -6.908 0.308 1.00 0.40 H new ATOM 0 HG13 VAL A 26 2.839 -5.703 0.477 1.00 0.40 H new ATOM 0 HG21 VAL A 26 4.220 -6.391 -2.151 1.00 0.38 H new ATOM 0 HG22 VAL A 26 5.078 -6.155 -0.609 1.00 0.38 H new ATOM 0 HG23 VAL A 26 5.298 -7.663 -1.528 1.00 0.38 H new ATOM 372 N LYS A 27 2.984 -9.167 2.773 1.00 0.33 N ATOM 373 CA LYS A 27 2.036 -9.794 3.669 1.00 0.38 C ATOM 374 C LYS A 27 1.251 -8.707 4.371 1.00 0.43 C ATOM 375 O LYS A 27 0.986 -7.696 3.764 1.00 0.98 O ATOM 376 CB LYS A 27 2.819 -10.709 4.625 1.00 0.57 C ATOM 377 CG LYS A 27 3.642 -11.734 3.852 1.00 0.47 C ATOM 378 CD LYS A 27 4.441 -12.681 4.727 1.00 0.96 C ATOM 379 CE LYS A 27 5.212 -13.656 3.841 1.00 1.16 C ATOM 380 NZ LYS A 27 5.994 -14.656 4.596 1.00 1.67 N ATOM 0 H LYS A 27 3.876 -8.953 3.218 1.00 0.33 H new ATOM 0 HA LYS A 27 1.312 -10.418 3.146 1.00 0.38 H new ATOM 0 HB2 LYS A 27 3.477 -10.107 5.252 1.00 0.57 H new ATOM 0 HB3 LYS A 27 2.126 -11.222 5.291 1.00 0.57 H new ATOM 0 HG2 LYS A 27 2.973 -12.319 3.221 1.00 0.47 H new ATOM 0 HG3 LYS A 27 4.327 -11.207 3.188 1.00 0.47 H new ATOM 0 HD2 LYS A 27 5.132 -12.119 5.356 1.00 0.96 H new ATOM 0 HD3 LYS A 27 3.775 -13.227 5.395 1.00 0.96 H new ATOM 0 HE2 LYS A 27 4.509 -14.175 3.190 1.00 1.16 H new ATOM 0 HE3 LYS A 27 5.886 -13.092 3.197 1.00 1.16 H new ATOM 0 HZ1 LYS A 27 6.490 -15.283 3.931 1.00 1.67 H new ATOM 0 HZ2 LYS A 27 6.689 -14.170 5.198 1.00 1.67 H new ATOM 0 HZ3 LYS A 27 5.354 -15.220 5.191 1.00 1.67 H new ATOM 394 N LEU A 28 0.866 -8.890 5.613 1.00 0.37 N ATOM 395 CA LEU A 28 0.033 -7.887 6.260 1.00 0.37 C ATOM 396 C LEU A 28 0.768 -7.208 7.435 1.00 0.41 C ATOM 397 O LEU A 28 0.391 -6.122 7.898 1.00 0.55 O ATOM 398 CB LEU A 28 -1.298 -8.530 6.658 1.00 0.51 C ATOM 399 CG LEU A 28 -2.452 -7.586 6.966 1.00 0.47 C ATOM 400 CD1 LEU A 28 -3.743 -8.263 6.614 1.00 1.08 C ATOM 401 CD2 LEU A 28 -2.487 -7.187 8.433 1.00 0.99 C ATOM 0 H LEU A 28 1.105 -9.698 6.187 1.00 0.37 H new ATOM 0 HA LEU A 28 -0.184 -7.078 5.563 1.00 0.37 H new ATOM 0 HB2 LEU A 28 -1.609 -9.194 5.852 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -1.125 -9.153 7.536 1.00 0.51 H new ATOM 0 HG LEU A 28 -2.311 -6.681 6.376 1.00 0.47 H new ATOM 0 HD11 LEU A 28 -4.576 -7.594 6.831 1.00 1.08 H new ATOM 0 HD12 LEU A 28 -3.745 -8.513 5.553 1.00 1.08 H new ATOM 0 HD13 LEU A 28 -3.848 -9.175 7.202 1.00 1.08 H new ATOM 0 HD21 LEU A 28 -3.326 -6.513 8.607 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -2.603 -8.078 9.050 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -1.557 -6.683 8.695 1.00 0.99 H new ATOM 413 N ASP A 29 1.853 -7.801 7.841 1.00 0.41 N ATOM 414 CA ASP A 29 2.679 -7.282 8.940 1.00 0.51 C ATOM 415 C ASP A 29 3.703 -6.299 8.389 1.00 0.45 C ATOM 416 O ASP A 29 4.353 -5.555 9.110 1.00 0.63 O ATOM 417 CB ASP A 29 3.406 -8.458 9.594 1.00 0.66 C ATOM 418 CG ASP A 29 4.198 -8.081 10.814 1.00 1.43 C ATOM 419 OD1 ASP A 29 3.611 -7.914 11.902 1.00 1.81 O ATOM 420 OD2 ASP A 29 5.421 -7.902 10.692 1.00 2.11 O ATOM 0 H ASP A 29 2.208 -8.664 7.429 1.00 0.41 H new ATOM 0 HA ASP A 29 2.052 -6.772 9.671 1.00 0.51 H new ATOM 0 HB2 ASP A 29 2.674 -9.218 9.868 1.00 0.66 H new ATOM 0 HB3 ASP A 29 4.076 -8.910 8.863 1.00 0.66 H new ATOM 425 N LYS A 30 3.776 -6.274 7.086 1.00 0.31 N ATOM 426 CA LYS A 30 4.802 -5.532 6.362 1.00 0.30 C ATOM 427 C LYS A 30 4.628 -4.021 6.392 1.00 0.28 C ATOM 428 O LYS A 30 3.696 -3.461 5.819 1.00 0.35 O ATOM 429 CB LYS A 30 4.863 -6.018 4.956 1.00 0.33 C ATOM 430 CG LYS A 30 5.288 -7.469 4.863 1.00 0.37 C ATOM 431 CD LYS A 30 6.741 -7.628 5.286 1.00 0.38 C ATOM 432 CE LYS A 30 7.216 -9.075 5.224 1.00 0.48 C ATOM 433 NZ LYS A 30 8.688 -9.160 5.233 1.00 1.02 N ATOM 0 H LYS A 30 3.123 -6.770 6.480 1.00 0.31 H new ATOM 0 HA LYS A 30 5.742 -5.723 6.880 1.00 0.30 H new ATOM 0 HB2 LYS A 30 3.885 -5.899 4.491 1.00 0.33 H new ATOM 0 HB3 LYS A 30 5.562 -5.401 4.391 1.00 0.33 H new ATOM 0 HG2 LYS A 30 4.649 -8.082 5.498 1.00 0.37 H new ATOM 0 HG3 LYS A 30 5.159 -7.827 3.841 1.00 0.37 H new ATOM 0 HD2 LYS A 30 7.372 -7.015 4.642 1.00 0.38 H new ATOM 0 HD3 LYS A 30 6.863 -7.253 6.302 1.00 0.38 H new ATOM 0 HE2 LYS A 30 6.813 -9.628 6.072 1.00 0.48 H new ATOM 0 HE3 LYS A 30 6.828 -9.548 4.322 1.00 0.48 H new ATOM 0 HZ1 LYS A 30 8.978 -10.143 5.411 1.00 1.02 H new ATOM 0 HZ2 LYS A 30 9.059 -8.851 4.312 1.00 1.02 H new ATOM 0 HZ3 LYS A 30 9.067 -8.546 5.982 1.00 1.02 H new ATOM 447 N SER A 31 5.550 -3.379 7.020 1.00 0.26 N ATOM 448 CA SER A 31 5.560 -1.957 7.181 1.00 0.28 C ATOM 449 C SER A 31 6.194 -1.206 5.988 1.00 0.43 C ATOM 450 O SER A 31 6.841 -0.182 6.183 1.00 1.05 O ATOM 451 CB SER A 31 6.375 -1.700 8.392 1.00 0.28 C ATOM 452 OG SER A 31 6.031 -2.614 9.414 1.00 1.16 O ATOM 0 H SER A 31 6.349 -3.841 7.453 1.00 0.26 H new ATOM 0 HA SER A 31 4.534 -1.597 7.253 1.00 0.28 H new ATOM 0 HB2 SER A 31 7.434 -1.792 8.153 1.00 0.28 H new ATOM 0 HB3 SER A 31 6.214 -0.679 8.738 1.00 0.28 H new ATOM 0 HG SER A 31 6.576 -2.437 10.209 1.00 1.16 H new ATOM 458 N PHE A 32 5.987 -1.699 4.773 1.00 0.26 N ATOM 459 CA PHE A 32 6.531 -1.066 3.561 1.00 0.25 C ATOM 460 C PHE A 32 8.019 -0.724 3.643 1.00 0.26 C ATOM 461 O PHE A 32 8.847 -1.617 3.739 1.00 0.32 O ATOM 462 CB PHE A 32 5.695 0.123 3.092 1.00 0.32 C ATOM 463 CG PHE A 32 4.449 -0.289 2.407 1.00 0.26 C ATOM 464 CD1 PHE A 32 4.466 -0.796 1.122 1.00 0.33 C ATOM 465 CD2 PHE A 32 3.248 -0.148 3.054 1.00 0.26 C ATOM 466 CE1 PHE A 32 3.287 -1.160 0.496 1.00 0.36 C ATOM 467 CE2 PHE A 32 2.071 -0.509 2.436 1.00 0.28 C ATOM 468 CZ PHE A 32 2.151 -1.100 1.093 1.00 0.32 C ATOM 0 H PHE A 32 5.442 -2.542 4.592 1.00 0.26 H new ATOM 0 HA PHE A 32 6.455 -1.836 2.793 1.00 0.25 H new ATOM 0 HB2 PHE A 32 5.444 0.746 3.950 1.00 0.32 H new ATOM 0 HB3 PHE A 32 6.291 0.736 2.416 1.00 0.32 H new ATOM 0 HD1 PHE A 32 5.406 -0.909 0.602 1.00 0.33 H new ATOM 0 HD2 PHE A 32 3.225 0.250 4.058 1.00 0.26 H new ATOM 0 HE1 PHE A 32 3.323 -1.505 -0.527 1.00 0.36 H new ATOM 0 HE2 PHE A 32 1.119 -0.362 2.924 1.00 0.28 H new ATOM 0 HZ PHE A 32 1.262 -1.481 0.612 1.00 0.32 H new ATOM 478 N THR A 33 8.351 0.547 3.685 1.00 0.27 N ATOM 479 CA THR A 33 9.727 1.028 3.747 1.00 0.31 C ATOM 480 C THR A 33 10.388 0.861 5.128 1.00 0.33 C ATOM 481 O THR A 33 11.216 1.658 5.547 1.00 0.47 O ATOM 482 CB THR A 33 9.740 2.471 3.308 1.00 0.37 C ATOM 483 OG1 THR A 33 8.377 2.949 3.367 1.00 0.47 O ATOM 484 CG2 THR A 33 10.259 2.567 1.891 1.00 0.39 C ATOM 0 H THR A 33 7.661 1.298 3.677 1.00 0.27 H new ATOM 0 HA THR A 33 10.327 0.412 3.078 1.00 0.31 H new ATOM 0 HB THR A 33 10.386 3.069 3.951 1.00 0.37 H new ATOM 0 HG1 THR A 33 8.347 3.888 3.089 1.00 0.47 H new ATOM 0 HG21 THR A 33 10.267 3.611 1.576 1.00 0.39 H new ATOM 0 HG22 THR A 33 11.272 2.167 1.847 1.00 0.39 H new ATOM 0 HG23 THR A 33 9.613 1.993 1.227 1.00 0.39 H new ATOM 492 N ASP A 34 10.084 -0.235 5.749 1.00 0.34 N ATOM 493 CA ASP A 34 10.632 -0.607 7.018 1.00 0.39 C ATOM 494 C ASP A 34 10.845 -2.101 7.031 1.00 0.42 C ATOM 495 O ASP A 34 11.969 -2.563 7.004 1.00 0.57 O ATOM 496 CB ASP A 34 9.718 -0.149 8.159 1.00 0.43 C ATOM 497 CG ASP A 34 10.081 -0.735 9.513 1.00 0.59 C ATOM 498 OD1 ASP A 34 11.246 -0.603 9.964 1.00 0.72 O ATOM 499 OD2 ASP A 34 9.212 -1.347 10.139 1.00 0.73 O ATOM 0 H ASP A 34 9.426 -0.919 5.375 1.00 0.34 H new ATOM 0 HA ASP A 34 11.592 -0.113 7.170 1.00 0.39 H new ATOM 0 HB2 ASP A 34 9.752 0.939 8.224 1.00 0.43 H new ATOM 0 HB3 ASP A 34 8.690 -0.422 7.920 1.00 0.43 H new ATOM 504 N ASP A 35 9.766 -2.867 6.989 1.00 0.36 N ATOM 505 CA ASP A 35 9.916 -4.325 6.987 1.00 0.43 C ATOM 506 C ASP A 35 10.350 -4.799 5.600 1.00 0.44 C ATOM 507 O ASP A 35 11.336 -5.507 5.465 1.00 0.58 O ATOM 508 CB ASP A 35 8.640 -5.050 7.412 1.00 0.48 C ATOM 509 CG ASP A 35 8.927 -6.486 7.838 1.00 0.95 C ATOM 510 OD1 ASP A 35 9.330 -7.303 7.005 1.00 1.34 O ATOM 511 OD2 ASP A 35 8.731 -6.814 9.015 1.00 1.46 O ATOM 0 H ASP A 35 8.806 -2.525 6.957 1.00 0.36 H new ATOM 0 HA ASP A 35 10.682 -4.571 7.723 1.00 0.43 H new ATOM 0 HB2 ASP A 35 8.172 -4.512 8.236 1.00 0.48 H new ATOM 0 HB3 ASP A 35 7.928 -5.050 6.586 1.00 0.48 H new ATOM 516 N LEU A 36 9.617 -4.367 4.563 1.00 0.36 N ATOM 517 CA LEU A 36 9.969 -4.714 3.177 1.00 0.39 C ATOM 518 C LEU A 36 11.289 -4.040 2.854 1.00 0.46 C ATOM 519 O LEU A 36 12.230 -4.681 2.410 1.00 0.58 O ATOM 520 CB LEU A 36 8.901 -4.210 2.175 1.00 0.35 C ATOM 521 CG LEU A 36 7.464 -4.711 2.350 1.00 0.33 C ATOM 522 CD1 LEU A 36 6.540 -3.996 1.379 1.00 0.35 C ATOM 523 CD2 LEU A 36 7.387 -6.197 2.111 1.00 0.34 C ATOM 0 H LEU A 36 8.786 -3.783 4.655 1.00 0.36 H new ATOM 0 HA LEU A 36 10.032 -5.799 3.089 1.00 0.39 H new ATOM 0 HB2 LEU A 36 8.884 -3.121 2.223 1.00 0.35 H new ATOM 0 HB3 LEU A 36 9.230 -4.480 1.171 1.00 0.35 H new ATOM 0 HG LEU A 36 7.151 -4.500 3.373 1.00 0.33 H new ATOM 0 HD11 LEU A 36 5.521 -4.360 1.512 1.00 0.35 H new ATOM 0 HD12 LEU A 36 6.570 -2.923 1.571 1.00 0.35 H new ATOM 0 HD13 LEU A 36 6.865 -4.191 0.357 1.00 0.35 H new ATOM 0 HD21 LEU A 36 6.358 -6.533 2.240 1.00 0.34 H new ATOM 0 HD22 LEU A 36 7.717 -6.420 1.096 1.00 0.34 H new ATOM 0 HD23 LEU A 36 8.030 -6.714 2.823 1.00 0.34 H new ATOM 535 N ASP A 37 11.328 -2.726 3.139 1.00 0.41 N ATOM 536 CA ASP A 37 12.504 -1.867 2.956 1.00 0.52 C ATOM 537 C ASP A 37 12.815 -1.741 1.487 1.00 0.63 C ATOM 538 O ASP A 37 13.482 -2.588 0.893 1.00 0.85 O ATOM 539 CB ASP A 37 13.732 -2.382 3.746 1.00 0.75 C ATOM 540 CG ASP A 37 14.945 -1.467 3.673 1.00 0.91 C ATOM 541 OD1 ASP A 37 15.624 -1.409 2.620 1.00 1.14 O ATOM 542 OD2 ASP A 37 15.253 -0.799 4.682 1.00 1.02 O ATOM 0 H ASP A 37 10.522 -2.224 3.511 1.00 0.41 H new ATOM 0 HA ASP A 37 12.270 -0.881 3.358 1.00 0.52 H new ATOM 0 HB2 ASP A 37 13.450 -2.512 4.791 1.00 0.75 H new ATOM 0 HB3 ASP A 37 14.009 -3.366 3.366 1.00 0.75 H new ATOM 547 N VAL A 38 12.252 -0.752 0.869 1.00 0.56 N ATOM 548 CA VAL A 38 12.484 -0.577 -0.513 1.00 0.80 C ATOM 549 C VAL A 38 13.137 0.776 -0.887 1.00 0.70 C ATOM 550 O VAL A 38 14.366 0.881 -0.934 1.00 0.96 O ATOM 551 CB VAL A 38 11.218 -0.913 -1.345 1.00 1.06 C ATOM 552 CG1 VAL A 38 9.954 -0.160 -0.884 1.00 0.89 C ATOM 553 CG2 VAL A 38 11.493 -0.723 -2.817 1.00 1.79 C ATOM 0 H VAL A 38 11.636 -0.064 1.301 1.00 0.56 H new ATOM 0 HA VAL A 38 13.247 -1.306 -0.787 1.00 0.80 H new ATOM 0 HB VAL A 38 10.992 -1.965 -1.168 1.00 1.06 H new ATOM 0 HG11 VAL A 38 9.111 -0.446 -1.512 1.00 0.89 H new ATOM 0 HG12 VAL A 38 9.737 -0.415 0.153 1.00 0.89 H new ATOM 0 HG13 VAL A 38 10.120 0.914 -0.967 1.00 0.89 H new ATOM 0 HG21 VAL A 38 10.596 -0.962 -3.389 1.00 1.79 H new ATOM 0 HG22 VAL A 38 11.776 0.313 -3.003 1.00 1.79 H new ATOM 0 HG23 VAL A 38 12.305 -1.382 -3.123 1.00 1.79 H new ATOM 563 N ASP A 39 12.345 1.782 -1.134 1.00 0.50 N ATOM 564 CA ASP A 39 12.830 3.032 -1.644 1.00 0.50 C ATOM 565 C ASP A 39 11.801 4.052 -1.294 1.00 0.53 C ATOM 566 O ASP A 39 10.680 3.699 -0.929 1.00 0.78 O ATOM 567 CB ASP A 39 12.924 2.973 -3.170 1.00 0.56 C ATOM 568 CG ASP A 39 13.839 4.008 -3.780 1.00 0.66 C ATOM 569 OD1 ASP A 39 13.421 5.162 -3.925 1.00 0.69 O ATOM 570 OD2 ASP A 39 15.014 3.679 -4.089 1.00 0.79 O ATOM 0 H ASP A 39 11.336 1.756 -0.985 1.00 0.50 H new ATOM 0 HA ASP A 39 13.812 3.261 -1.231 1.00 0.50 H new ATOM 0 HB2 ASP A 39 13.271 1.982 -3.462 1.00 0.56 H new ATOM 0 HB3 ASP A 39 11.925 3.097 -3.588 1.00 0.56 H new ATOM 575 N SER A 40 12.116 5.254 -1.529 1.00 0.59 N ATOM 576 CA SER A 40 11.295 6.359 -1.143 1.00 0.68 C ATOM 577 C SER A 40 10.429 6.760 -2.307 1.00 0.64 C ATOM 578 O SER A 40 9.225 6.987 -2.175 1.00 0.71 O ATOM 579 CB SER A 40 12.190 7.525 -0.746 1.00 0.90 C ATOM 580 OG SER A 40 11.382 8.671 -0.364 1.00 1.23 O ATOM 0 H SER A 40 12.974 5.525 -2.009 1.00 0.59 H new ATOM 0 HA SER A 40 10.663 6.080 -0.300 1.00 0.68 H new ATOM 0 HB2 SER A 40 12.834 7.232 0.083 1.00 0.90 H new ATOM 0 HB3 SER A 40 12.842 7.792 -1.578 1.00 0.90 H new ATOM 0 HG SER A 40 11.968 9.414 -0.109 1.00 1.23 H new ATOM 585 N LEU A 41 11.022 6.728 -3.464 1.00 0.60 N ATOM 586 CA LEU A 41 10.385 7.233 -4.649 1.00 0.64 C ATOM 587 C LEU A 41 9.416 6.213 -5.166 1.00 0.54 C ATOM 588 O LEU A 41 8.419 6.543 -5.803 1.00 0.60 O ATOM 589 CB LEU A 41 11.437 7.607 -5.694 1.00 0.75 C ATOM 590 CG LEU A 41 12.506 8.605 -5.217 1.00 0.89 C ATOM 591 CD1 LEU A 41 13.476 8.934 -6.331 1.00 1.02 C ATOM 592 CD2 LEU A 41 11.869 9.878 -4.658 1.00 1.02 C ATOM 0 H LEU A 41 11.958 6.353 -3.615 1.00 0.60 H new ATOM 0 HA LEU A 41 9.827 8.139 -4.415 1.00 0.64 H new ATOM 0 HB2 LEU A 41 11.935 6.697 -6.027 1.00 0.75 H new ATOM 0 HB3 LEU A 41 10.930 8.029 -6.562 1.00 0.75 H new ATOM 0 HG LEU A 41 13.064 8.130 -4.410 1.00 0.89 H new ATOM 0 HD11 LEU A 41 14.221 9.641 -5.967 1.00 1.02 H new ATOM 0 HD12 LEU A 41 13.973 8.022 -6.662 1.00 1.02 H new ATOM 0 HD13 LEU A 41 12.934 9.376 -7.167 1.00 1.02 H new ATOM 0 HD21 LEU A 41 12.651 10.562 -4.330 1.00 1.02 H new ATOM 0 HD22 LEU A 41 11.271 10.356 -5.433 1.00 1.02 H new ATOM 0 HD23 LEU A 41 11.231 9.624 -3.812 1.00 1.02 H new ATOM 604 N SER A 42 9.679 4.976 -4.830 1.00 0.43 N ATOM 605 CA SER A 42 8.815 3.904 -5.191 1.00 0.38 C ATOM 606 C SER A 42 7.620 3.865 -4.234 1.00 0.30 C ATOM 607 O SER A 42 6.532 3.466 -4.611 1.00 0.33 O ATOM 608 CB SER A 42 9.599 2.597 -5.160 1.00 0.39 C ATOM 609 OG SER A 42 10.736 2.690 -6.009 1.00 1.02 O ATOM 0 H SER A 42 10.502 4.693 -4.298 1.00 0.43 H new ATOM 0 HA SER A 42 8.432 4.050 -6.201 1.00 0.38 H new ATOM 0 HB2 SER A 42 9.914 2.377 -4.140 1.00 0.39 H new ATOM 0 HB3 SER A 42 8.961 1.774 -5.482 1.00 0.39 H new ATOM 0 HG SER A 42 11.235 1.847 -5.982 1.00 1.02 H new ATOM 615 N MET A 43 7.820 4.359 -3.020 1.00 0.26 N ATOM 616 CA MET A 43 6.781 4.348 -2.002 1.00 0.26 C ATOM 617 C MET A 43 5.647 5.285 -2.395 1.00 0.25 C ATOM 618 O MET A 43 4.470 4.961 -2.257 1.00 0.26 O ATOM 619 CB MET A 43 7.369 4.757 -0.654 1.00 0.35 C ATOM 620 CG MET A 43 6.398 4.626 0.495 1.00 0.48 C ATOM 621 SD MET A 43 5.644 2.989 0.551 1.00 0.55 S ATOM 622 CE MET A 43 7.115 1.982 0.563 1.00 0.52 C ATOM 0 H MET A 43 8.700 4.775 -2.715 1.00 0.26 H new ATOM 0 HA MET A 43 6.379 3.338 -1.917 1.00 0.26 H new ATOM 0 HB2 MET A 43 8.246 4.144 -0.449 1.00 0.35 H new ATOM 0 HB3 MET A 43 7.710 5.791 -0.714 1.00 0.35 H new ATOM 0 HG2 MET A 43 6.917 4.819 1.434 1.00 0.48 H new ATOM 0 HG3 MET A 43 5.619 5.382 0.400 1.00 0.48 H new ATOM 0 HE1 MET A 43 6.835 0.929 0.525 1.00 0.52 H new ATOM 0 HE2 MET A 43 7.730 2.226 -0.303 1.00 0.52 H new ATOM 0 HE3 MET A 43 7.680 2.174 1.475 1.00 0.52 H new ATOM 632 N VAL A 44 6.019 6.422 -2.940 1.00 0.29 N ATOM 633 CA VAL A 44 5.093 7.429 -3.370 1.00 0.33 C ATOM 634 C VAL A 44 4.281 6.911 -4.563 1.00 0.26 C ATOM 635 O VAL A 44 3.085 7.154 -4.652 1.00 0.28 O ATOM 636 CB VAL A 44 5.838 8.736 -3.743 1.00 0.47 C ATOM 637 CG1 VAL A 44 4.860 9.840 -4.085 1.00 0.55 C ATOM 638 CG2 VAL A 44 6.758 9.174 -2.608 1.00 0.56 C ATOM 0 H VAL A 44 6.996 6.671 -3.097 1.00 0.29 H new ATOM 0 HA VAL A 44 4.412 7.654 -2.549 1.00 0.33 H new ATOM 0 HB VAL A 44 6.446 8.535 -4.625 1.00 0.47 H new ATOM 0 HG11 VAL A 44 5.409 10.746 -4.343 1.00 0.55 H new ATOM 0 HG12 VAL A 44 4.247 9.533 -4.933 1.00 0.55 H new ATOM 0 HG13 VAL A 44 4.219 10.037 -3.226 1.00 0.55 H new ATOM 0 HG21 VAL A 44 7.272 10.093 -2.890 1.00 0.56 H new ATOM 0 HG22 VAL A 44 6.168 9.349 -1.708 1.00 0.56 H new ATOM 0 HG23 VAL A 44 7.493 8.393 -2.413 1.00 0.56 H new ATOM 648 N GLU A 45 4.933 6.144 -5.439 1.00 0.24 N ATOM 649 CA GLU A 45 4.275 5.561 -6.586 1.00 0.22 C ATOM 650 C GLU A 45 3.250 4.538 -6.143 1.00 0.19 C ATOM 651 O GLU A 45 2.209 4.400 -6.768 1.00 0.21 O ATOM 652 CB GLU A 45 5.291 4.913 -7.490 1.00 0.29 C ATOM 653 CG GLU A 45 6.232 5.872 -8.152 1.00 0.47 C ATOM 654 CD GLU A 45 5.534 6.744 -9.146 1.00 1.18 C ATOM 655 OE1 GLU A 45 5.235 6.280 -10.256 1.00 1.25 O ATOM 656 OE2 GLU A 45 5.259 7.921 -8.824 1.00 2.08 O ATOM 0 H GLU A 45 5.925 5.917 -5.365 1.00 0.24 H new ATOM 0 HA GLU A 45 3.764 6.353 -7.134 1.00 0.22 H new ATOM 0 HB2 GLU A 45 5.871 4.196 -6.909 1.00 0.29 H new ATOM 0 HB3 GLU A 45 4.766 4.348 -8.260 1.00 0.29 H new ATOM 0 HG2 GLU A 45 6.708 6.495 -7.394 1.00 0.47 H new ATOM 0 HG3 GLU A 45 7.025 5.316 -8.651 1.00 0.47 H new ATOM 663 N VAL A 46 3.554 3.817 -5.062 1.00 0.20 N ATOM 664 CA VAL A 46 2.609 2.860 -4.498 1.00 0.22 C ATOM 665 C VAL A 46 1.342 3.605 -4.076 1.00 0.25 C ATOM 666 O VAL A 46 0.247 3.164 -4.371 1.00 0.31 O ATOM 667 CB VAL A 46 3.209 2.069 -3.289 1.00 0.27 C ATOM 668 CG1 VAL A 46 2.181 1.105 -2.701 1.00 0.52 C ATOM 669 CG2 VAL A 46 4.444 1.293 -3.717 1.00 0.49 C ATOM 0 H VAL A 46 4.442 3.879 -4.564 1.00 0.20 H new ATOM 0 HA VAL A 46 2.374 2.122 -5.265 1.00 0.22 H new ATOM 0 HB VAL A 46 3.488 2.795 -2.525 1.00 0.27 H new ATOM 0 HG11 VAL A 46 2.624 0.568 -1.862 1.00 0.52 H new ATOM 0 HG12 VAL A 46 1.313 1.666 -2.355 1.00 0.52 H new ATOM 0 HG13 VAL A 46 1.872 0.392 -3.465 1.00 0.52 H new ATOM 0 HG21 VAL A 46 4.847 0.750 -2.862 1.00 0.49 H new ATOM 0 HG22 VAL A 46 4.176 0.587 -4.503 1.00 0.49 H new ATOM 0 HG23 VAL A 46 5.197 1.986 -4.094 1.00 0.49 H new ATOM 679 N VAL A 47 1.527 4.743 -3.409 1.00 0.25 N ATOM 680 CA VAL A 47 0.425 5.638 -3.017 1.00 0.28 C ATOM 681 C VAL A 47 -0.394 5.992 -4.267 1.00 0.27 C ATOM 682 O VAL A 47 -1.584 5.665 -4.346 1.00 0.30 O ATOM 683 CB VAL A 47 0.996 6.942 -2.398 1.00 0.31 C ATOM 684 CG1 VAL A 47 -0.118 7.883 -1.959 1.00 0.38 C ATOM 685 CG2 VAL A 47 1.916 6.620 -1.236 1.00 0.32 C ATOM 0 H VAL A 47 2.447 5.077 -3.121 1.00 0.25 H new ATOM 0 HA VAL A 47 -0.205 5.138 -2.281 1.00 0.28 H new ATOM 0 HB VAL A 47 1.575 7.452 -3.168 1.00 0.31 H new ATOM 0 HG11 VAL A 47 0.316 8.786 -1.530 1.00 0.38 H new ATOM 0 HG12 VAL A 47 -0.730 8.149 -2.821 1.00 0.38 H new ATOM 0 HG13 VAL A 47 -0.738 7.389 -1.212 1.00 0.38 H new ATOM 0 HG21 VAL A 47 2.307 7.546 -0.814 1.00 0.32 H new ATOM 0 HG22 VAL A 47 1.360 6.079 -0.470 1.00 0.32 H new ATOM 0 HG23 VAL A 47 2.743 6.003 -1.587 1.00 0.32 H new ATOM 695 N VAL A 48 0.272 6.663 -5.223 1.00 0.25 N ATOM 696 CA VAL A 48 -0.317 7.011 -6.550 1.00 0.28 C ATOM 697 C VAL A 48 -1.140 5.834 -7.123 1.00 0.28 C ATOM 698 O VAL A 48 -2.354 5.969 -7.370 1.00 0.31 O ATOM 699 CB VAL A 48 0.806 7.347 -7.589 1.00 0.35 C ATOM 700 CG1 VAL A 48 0.217 7.672 -8.959 1.00 0.56 C ATOM 701 CG2 VAL A 48 1.659 8.496 -7.120 1.00 0.58 C ATOM 0 H VAL A 48 1.233 6.984 -5.108 1.00 0.25 H new ATOM 0 HA VAL A 48 -0.960 7.876 -6.389 1.00 0.28 H new ATOM 0 HB VAL A 48 1.432 6.459 -7.679 1.00 0.35 H new ATOM 0 HG11 VAL A 48 1.023 7.901 -9.657 1.00 0.56 H new ATOM 0 HG12 VAL A 48 -0.348 6.814 -9.325 1.00 0.56 H new ATOM 0 HG13 VAL A 48 -0.446 8.533 -8.875 1.00 0.56 H new ATOM 0 HG21 VAL A 48 2.429 8.705 -7.863 1.00 0.58 H new ATOM 0 HG22 VAL A 48 1.036 9.380 -6.985 1.00 0.58 H new ATOM 0 HG23 VAL A 48 2.130 8.236 -6.172 1.00 0.58 H new ATOM 711 N ALA A 49 -0.479 4.703 -7.328 1.00 0.29 N ATOM 712 CA ALA A 49 -1.100 3.530 -7.914 1.00 0.34 C ATOM 713 C ALA A 49 -2.254 2.994 -7.071 1.00 0.36 C ATOM 714 O ALA A 49 -3.272 2.606 -7.615 1.00 0.42 O ATOM 715 CB ALA A 49 -0.072 2.444 -8.170 1.00 0.38 C ATOM 0 H ALA A 49 0.505 4.576 -7.091 1.00 0.29 H new ATOM 0 HA ALA A 49 -1.524 3.843 -8.868 1.00 0.34 H new ATOM 0 HB1 ALA A 49 -0.562 1.575 -8.609 1.00 0.38 H new ATOM 0 HB2 ALA A 49 0.688 2.817 -8.856 1.00 0.38 H new ATOM 0 HB3 ALA A 49 0.397 2.158 -7.229 1.00 0.38 H new ATOM 721 N ALA A 50 -2.105 2.997 -5.751 1.00 0.34 N ATOM 722 CA ALA A 50 -3.145 2.501 -4.844 1.00 0.37 C ATOM 723 C ALA A 50 -4.446 3.276 -5.019 1.00 0.36 C ATOM 724 O ALA A 50 -5.539 2.689 -4.986 1.00 0.38 O ATOM 725 CB ALA A 50 -2.683 2.562 -3.398 1.00 0.38 C ATOM 0 H ALA A 50 -1.269 3.339 -5.278 1.00 0.34 H new ATOM 0 HA ALA A 50 -3.333 1.458 -5.101 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.474 2.188 -2.747 1.00 0.38 H new ATOM 0 HB2 ALA A 50 -1.791 1.948 -3.275 1.00 0.38 H new ATOM 0 HB3 ALA A 50 -2.452 3.594 -3.133 1.00 0.38 H new ATOM 731 N GLU A 51 -4.328 4.580 -5.249 1.00 0.36 N ATOM 732 CA GLU A 51 -5.471 5.429 -5.478 1.00 0.39 C ATOM 733 C GLU A 51 -6.245 4.964 -6.694 1.00 0.42 C ATOM 734 O GLU A 51 -7.463 4.893 -6.664 1.00 0.53 O ATOM 735 CB GLU A 51 -5.051 6.870 -5.708 1.00 0.37 C ATOM 736 CG GLU A 51 -4.280 7.507 -4.586 1.00 0.47 C ATOM 737 CD GLU A 51 -4.250 9.011 -4.713 1.00 0.94 C ATOM 738 OE1 GLU A 51 -5.251 9.682 -4.379 1.00 1.11 O ATOM 739 OE2 GLU A 51 -3.198 9.545 -5.131 1.00 1.36 O ATOM 0 H GLU A 51 -3.433 5.069 -5.280 1.00 0.36 H new ATOM 0 HA GLU A 51 -6.096 5.369 -4.587 1.00 0.39 H new ATOM 0 HB2 GLU A 51 -4.444 6.913 -6.613 1.00 0.37 H new ATOM 0 HB3 GLU A 51 -5.945 7.465 -5.895 1.00 0.37 H new ATOM 0 HG2 GLU A 51 -4.730 7.231 -3.632 1.00 0.47 H new ATOM 0 HG3 GLU A 51 -3.260 7.122 -4.580 1.00 0.47 H new ATOM 746 N GLU A 52 -5.516 4.610 -7.722 1.00 0.40 N ATOM 747 CA GLU A 52 -6.070 4.215 -9.001 1.00 0.48 C ATOM 748 C GLU A 52 -6.528 2.744 -8.992 1.00 0.43 C ATOM 749 O GLU A 52 -7.584 2.410 -9.510 1.00 0.55 O ATOM 750 CB GLU A 52 -4.992 4.442 -10.064 1.00 0.61 C ATOM 751 CG GLU A 52 -5.383 4.091 -11.481 1.00 0.77 C ATOM 752 CD GLU A 52 -4.258 4.354 -12.440 1.00 1.23 C ATOM 753 OE1 GLU A 52 -3.446 3.445 -12.683 1.00 2.09 O ATOM 754 OE2 GLU A 52 -4.181 5.467 -13.001 1.00 1.49 O ATOM 0 H GLU A 52 -4.497 4.586 -7.697 1.00 0.40 H new ATOM 0 HA GLU A 52 -6.955 4.813 -9.219 1.00 0.48 H new ATOM 0 HB2 GLU A 52 -4.697 5.491 -10.038 1.00 0.61 H new ATOM 0 HB3 GLU A 52 -4.113 3.857 -9.794 1.00 0.61 H new ATOM 0 HG2 GLU A 52 -5.668 3.040 -11.532 1.00 0.77 H new ATOM 0 HG3 GLU A 52 -6.257 4.673 -11.774 1.00 0.77 H new ATOM 761 N ARG A 53 -5.752 1.897 -8.346 1.00 0.34 N ATOM 762 CA ARG A 53 -5.978 0.455 -8.335 1.00 0.34 C ATOM 763 C ARG A 53 -7.177 0.108 -7.488 1.00 0.31 C ATOM 764 O ARG A 53 -7.935 -0.799 -7.798 1.00 0.44 O ATOM 765 CB ARG A 53 -4.723 -0.249 -7.793 1.00 0.40 C ATOM 766 CG ARG A 53 -4.801 -1.767 -7.712 1.00 0.53 C ATOM 767 CD ARG A 53 -4.978 -2.405 -9.076 1.00 0.70 C ATOM 768 NE ARG A 53 -5.011 -3.857 -8.976 1.00 1.27 N ATOM 769 CZ ARG A 53 -6.101 -4.602 -8.786 1.00 1.88 C ATOM 770 NH1 ARG A 53 -7.319 -4.084 -8.940 1.00 2.23 N ATOM 771 NH2 ARG A 53 -5.962 -5.892 -8.524 1.00 2.75 N ATOM 0 H ARG A 53 -4.937 2.188 -7.806 1.00 0.34 H new ATOM 0 HA ARG A 53 -6.176 0.118 -9.353 1.00 0.34 H new ATOM 0 HB2 ARG A 53 -3.877 0.020 -8.425 1.00 0.40 H new ATOM 0 HB3 ARG A 53 -4.513 0.139 -6.796 1.00 0.40 H new ATOM 0 HG2 ARG A 53 -3.893 -2.152 -7.248 1.00 0.53 H new ATOM 0 HG3 ARG A 53 -5.633 -2.053 -7.068 1.00 0.53 H new ATOM 0 HD2 ARG A 53 -5.902 -2.048 -9.531 1.00 0.70 H new ATOM 0 HD3 ARG A 53 -4.162 -2.101 -9.732 1.00 0.70 H new ATOM 0 HE ARG A 53 -4.121 -4.349 -9.059 1.00 1.27 H new ATOM 0 HH11 ARG A 53 -7.427 -3.105 -9.207 1.00 2.23 H new ATOM 0 HH12 ARG A 53 -8.143 -4.666 -8.791 1.00 2.23 H new ATOM 0 HH21 ARG A 53 -5.030 -6.304 -8.470 1.00 2.75 H new ATOM 0 HH22 ARG A 53 -6.786 -6.474 -8.376 1.00 2.75 H new ATOM 785 N PHE A 54 -7.342 0.820 -6.422 1.00 0.25 N ATOM 786 CA PHE A 54 -8.435 0.547 -5.537 1.00 0.31 C ATOM 787 C PHE A 54 -9.583 1.502 -5.766 1.00 0.32 C ATOM 788 O PHE A 54 -10.693 1.267 -5.298 1.00 0.36 O ATOM 789 CB PHE A 54 -7.968 0.614 -4.098 1.00 0.38 C ATOM 790 CG PHE A 54 -6.889 -0.371 -3.761 1.00 0.38 C ATOM 791 CD1 PHE A 54 -6.971 -1.680 -4.196 1.00 0.69 C ATOM 792 CD2 PHE A 54 -5.801 0.009 -2.999 1.00 0.62 C ATOM 793 CE1 PHE A 54 -5.991 -2.584 -3.883 1.00 0.73 C ATOM 794 CE2 PHE A 54 -4.818 -0.900 -2.679 1.00 0.63 C ATOM 795 CZ PHE A 54 -4.915 -2.192 -3.121 1.00 0.46 C ATOM 0 H PHE A 54 -6.739 1.593 -6.140 1.00 0.25 H new ATOM 0 HA PHE A 54 -8.797 -0.460 -5.747 1.00 0.31 H new ATOM 0 HB2 PHE A 54 -7.604 1.621 -3.891 1.00 0.38 H new ATOM 0 HB3 PHE A 54 -8.821 0.442 -3.441 1.00 0.38 H new ATOM 0 HD1 PHE A 54 -7.817 -1.994 -4.789 1.00 0.69 H new ATOM 0 HD2 PHE A 54 -5.721 1.028 -2.651 1.00 0.62 H new ATOM 0 HE1 PHE A 54 -6.063 -3.603 -4.234 1.00 0.73 H new ATOM 0 HE2 PHE A 54 -3.972 -0.595 -2.081 1.00 0.63 H new ATOM 0 HZ PHE A 54 -4.144 -2.906 -2.871 1.00 0.46 H new ATOM 805 N ASP A 55 -9.280 2.615 -6.460 1.00 0.38 N ATOM 806 CA ASP A 55 -10.245 3.697 -6.790 1.00 0.45 C ATOM 807 C ASP A 55 -10.731 4.386 -5.505 1.00 0.50 C ATOM 808 O ASP A 55 -11.652 5.203 -5.501 1.00 0.89 O ATOM 809 CB ASP A 55 -11.417 3.142 -7.623 1.00 0.51 C ATOM 810 CG ASP A 55 -12.298 4.207 -8.250 1.00 1.10 C ATOM 811 OD1 ASP A 55 -11.782 5.047 -9.013 1.00 1.24 O ATOM 812 OD2 ASP A 55 -13.509 4.275 -7.926 1.00 2.02 O ATOM 0 H ASP A 55 -8.342 2.797 -6.817 1.00 0.38 H new ATOM 0 HA ASP A 55 -9.742 4.449 -7.398 1.00 0.45 H new ATOM 0 HB2 ASP A 55 -11.017 2.507 -8.413 1.00 0.51 H new ATOM 0 HB3 ASP A 55 -12.032 2.508 -6.985 1.00 0.51 H new ATOM 817 N VAL A 56 -10.031 4.103 -4.415 1.00 0.40 N ATOM 818 CA VAL A 56 -10.412 4.604 -3.108 1.00 0.48 C ATOM 819 C VAL A 56 -9.800 5.951 -2.841 1.00 0.67 C ATOM 820 O VAL A 56 -10.225 6.654 -1.930 1.00 1.61 O ATOM 821 CB VAL A 56 -10.021 3.643 -1.953 1.00 0.50 C ATOM 822 CG1 VAL A 56 -10.685 2.305 -2.117 1.00 1.07 C ATOM 823 CG2 VAL A 56 -8.513 3.467 -1.860 1.00 1.21 C ATOM 0 H VAL A 56 -9.191 3.525 -4.414 1.00 0.40 H new ATOM 0 HA VAL A 56 -11.499 4.685 -3.132 1.00 0.48 H new ATOM 0 HB VAL A 56 -10.370 4.097 -1.025 1.00 0.50 H new ATOM 0 HG11 VAL A 56 -10.394 1.651 -1.295 1.00 1.07 H new ATOM 0 HG12 VAL A 56 -11.767 2.433 -2.113 1.00 1.07 H new ATOM 0 HG13 VAL A 56 -10.376 1.859 -3.062 1.00 1.07 H new ATOM 0 HG21 VAL A 56 -8.276 2.788 -1.041 1.00 1.21 H new ATOM 0 HG22 VAL A 56 -8.137 3.053 -2.795 1.00 1.21 H new ATOM 0 HG23 VAL A 56 -8.044 4.434 -1.677 1.00 1.21 H new ATOM 833 N LYS A 57 -8.835 6.305 -3.676 1.00 0.51 N ATOM 834 CA LYS A 57 -8.062 7.540 -3.578 1.00 0.49 C ATOM 835 C LYS A 57 -7.429 7.717 -2.193 1.00 0.40 C ATOM 836 O LYS A 57 -8.049 8.257 -1.279 1.00 0.52 O ATOM 837 CB LYS A 57 -8.890 8.778 -3.961 1.00 0.67 C ATOM 838 CG LYS A 57 -9.571 8.699 -5.327 1.00 1.22 C ATOM 839 CD LYS A 57 -8.598 8.412 -6.478 1.00 1.26 C ATOM 840 CE LYS A 57 -7.515 9.479 -6.630 1.00 1.28 C ATOM 841 NZ LYS A 57 -8.062 10.843 -6.773 1.00 1.67 N ATOM 0 H LYS A 57 -8.557 5.724 -4.467 1.00 0.51 H new ATOM 0 HA LYS A 57 -7.253 7.448 -4.303 1.00 0.49 H new ATOM 0 HB2 LYS A 57 -9.653 8.936 -3.199 1.00 0.67 H new ATOM 0 HB3 LYS A 57 -8.239 9.652 -3.946 1.00 0.67 H new ATOM 0 HG2 LYS A 57 -10.331 7.918 -5.301 1.00 1.22 H new ATOM 0 HG3 LYS A 57 -10.086 9.639 -5.523 1.00 1.22 H new ATOM 0 HD2 LYS A 57 -8.125 7.444 -6.313 1.00 1.26 H new ATOM 0 HD3 LYS A 57 -9.159 8.337 -7.410 1.00 1.26 H new ATOM 0 HE2 LYS A 57 -6.857 9.447 -5.761 1.00 1.28 H new ATOM 0 HE3 LYS A 57 -6.903 9.246 -7.502 1.00 1.28 H new ATOM 0 HZ1 LYS A 57 -7.288 11.508 -6.974 1.00 1.67 H new ATOM 0 HZ2 LYS A 57 -8.747 10.862 -7.556 1.00 1.67 H new ATOM 0 HZ3 LYS A 57 -8.537 11.121 -5.891 1.00 1.67 H new ATOM 855 N ILE A 58 -6.247 7.181 -2.036 1.00 0.37 N ATOM 856 CA ILE A 58 -5.467 7.324 -0.816 1.00 0.33 C ATOM 857 C ILE A 58 -4.461 8.438 -1.047 1.00 0.32 C ATOM 858 O ILE A 58 -3.425 8.204 -1.658 1.00 0.35 O ATOM 859 CB ILE A 58 -4.643 6.056 -0.526 1.00 0.33 C ATOM 860 CG1 ILE A 58 -5.493 4.812 -0.669 1.00 0.39 C ATOM 861 CG2 ILE A 58 -4.041 6.124 0.880 1.00 0.38 C ATOM 862 CD1 ILE A 58 -4.702 3.541 -0.564 1.00 0.49 C ATOM 0 H ILE A 58 -5.786 6.624 -2.756 1.00 0.37 H new ATOM 0 HA ILE A 58 -6.149 7.518 0.012 1.00 0.33 H new ATOM 0 HB ILE A 58 -3.835 6.003 -1.256 1.00 0.33 H new ATOM 0 HG12 ILE A 58 -6.265 4.817 0.101 1.00 0.39 H new ATOM 0 HG13 ILE A 58 -6.003 4.837 -1.632 1.00 0.39 H new ATOM 0 HG21 ILE A 58 -3.461 5.221 1.072 1.00 0.38 H new ATOM 0 HG22 ILE A 58 -3.391 6.996 0.956 1.00 0.38 H new ATOM 0 HG23 ILE A 58 -4.842 6.204 1.615 1.00 0.38 H new ATOM 0 HD11 ILE A 58 -5.370 2.687 -0.675 1.00 0.49 H new ATOM 0 HD12 ILE A 58 -3.947 3.516 -1.350 1.00 0.49 H new ATOM 0 HD13 ILE A 58 -4.214 3.496 0.409 1.00 0.49 H new ATOM 874 N PRO A 59 -4.733 9.646 -0.605 1.00 0.39 N ATOM 875 CA PRO A 59 -3.832 10.743 -0.845 1.00 0.44 C ATOM 876 C PRO A 59 -2.570 10.629 0.011 1.00 0.37 C ATOM 877 O PRO A 59 -2.610 10.069 1.131 1.00 0.39 O ATOM 878 CB PRO A 59 -4.656 11.973 -0.460 1.00 0.62 C ATOM 879 CG PRO A 59 -5.645 11.480 0.528 1.00 0.57 C ATOM 880 CD PRO A 59 -5.918 10.047 0.176 1.00 0.50 C ATOM 0 HA PRO A 59 -3.475 10.777 -1.874 1.00 0.44 H new ATOM 0 HB2 PRO A 59 -4.025 12.752 -0.032 1.00 0.62 H new ATOM 0 HB3 PRO A 59 -5.150 12.405 -1.330 1.00 0.62 H new ATOM 0 HG2 PRO A 59 -5.255 11.563 1.542 1.00 0.57 H new ATOM 0 HG3 PRO A 59 -6.560 12.071 0.489 1.00 0.57 H new ATOM 0 HD2 PRO A 59 -6.037 9.431 1.068 1.00 0.50 H new ATOM 0 HD3 PRO A 59 -6.834 9.945 -0.406 1.00 0.50 H new ATOM 888 N ASP A 60 -1.452 11.118 -0.539 1.00 0.39 N ATOM 889 CA ASP A 60 -0.135 11.193 0.131 1.00 0.46 C ATOM 890 C ASP A 60 -0.246 11.666 1.572 1.00 0.50 C ATOM 891 O ASP A 60 0.516 11.235 2.418 1.00 0.63 O ATOM 892 CB ASP A 60 0.799 12.157 -0.607 1.00 0.64 C ATOM 893 CG ASP A 60 1.056 11.790 -2.036 1.00 1.34 C ATOM 894 OD1 ASP A 60 0.211 12.091 -2.908 1.00 2.00 O ATOM 895 OD2 ASP A 60 2.111 11.167 -2.327 1.00 1.93 O ATOM 0 H ASP A 60 -1.431 11.485 -1.491 1.00 0.39 H new ATOM 0 HA ASP A 60 0.267 10.180 0.116 1.00 0.46 H new ATOM 0 HB2 ASP A 60 0.370 13.158 -0.572 1.00 0.64 H new ATOM 0 HB3 ASP A 60 1.751 12.199 -0.078 1.00 0.64 H new ATOM 900 N ASP A 61 -1.185 12.547 1.828 1.00 0.51 N ATOM 901 CA ASP A 61 -1.424 13.083 3.168 1.00 0.63 C ATOM 902 C ASP A 61 -1.841 11.969 4.133 1.00 0.62 C ATOM 903 O ASP A 61 -1.172 11.708 5.132 1.00 0.74 O ATOM 904 CB ASP A 61 -2.514 14.162 3.137 1.00 0.74 C ATOM 905 CG ASP A 61 -2.713 14.860 4.475 1.00 1.36 C ATOM 906 OD1 ASP A 61 -3.345 14.300 5.379 1.00 2.09 O ATOM 907 OD2 ASP A 61 -2.248 16.008 4.636 1.00 1.65 O ATOM 0 H ASP A 61 -1.813 12.920 1.116 1.00 0.51 H new ATOM 0 HA ASP A 61 -0.492 13.527 3.516 1.00 0.63 H new ATOM 0 HB2 ASP A 61 -2.257 14.906 2.383 1.00 0.74 H new ATOM 0 HB3 ASP A 61 -3.456 13.708 2.829 1.00 0.74 H new ATOM 912 N ASP A 62 -2.910 11.266 3.790 1.00 0.57 N ATOM 913 CA ASP A 62 -3.462 10.230 4.675 1.00 0.65 C ATOM 914 C ASP A 62 -2.613 9.009 4.665 1.00 0.53 C ATOM 915 O ASP A 62 -2.564 8.280 5.658 1.00 0.59 O ATOM 916 CB ASP A 62 -4.891 9.802 4.322 1.00 0.80 C ATOM 917 CG ASP A 62 -5.962 10.865 4.421 1.00 0.98 C ATOM 918 OD1 ASP A 62 -5.913 11.655 5.379 1.00 1.58 O ATOM 919 OD2 ASP A 62 -6.823 10.977 3.528 1.00 1.54 O ATOM 0 H ASP A 62 -3.416 11.387 2.912 1.00 0.57 H new ATOM 0 HA ASP A 62 -3.479 10.695 5.661 1.00 0.65 H new ATOM 0 HB2 ASP A 62 -4.889 9.415 3.303 1.00 0.80 H new ATOM 0 HB3 ASP A 62 -5.170 8.976 4.976 1.00 0.80 H new ATOM 924 N VAL A 63 -1.922 8.787 3.568 1.00 0.42 N ATOM 925 CA VAL A 63 -1.094 7.608 3.405 1.00 0.39 C ATOM 926 C VAL A 63 0.027 7.575 4.463 1.00 0.44 C ATOM 927 O VAL A 63 0.520 6.513 4.838 1.00 0.50 O ATOM 928 CB VAL A 63 -0.509 7.495 1.965 1.00 0.41 C ATOM 929 CG1 VAL A 63 0.790 8.252 1.781 1.00 0.69 C ATOM 930 CG2 VAL A 63 -0.373 6.071 1.541 1.00 0.59 C ATOM 0 H VAL A 63 -1.917 9.416 2.765 1.00 0.42 H new ATOM 0 HA VAL A 63 -1.735 6.740 3.556 1.00 0.39 H new ATOM 0 HB VAL A 63 -1.234 7.978 1.310 1.00 0.41 H new ATOM 0 HG11 VAL A 63 1.140 8.130 0.756 1.00 0.69 H new ATOM 0 HG12 VAL A 63 0.626 9.310 1.985 1.00 0.69 H new ATOM 0 HG13 VAL A 63 1.539 7.861 2.469 1.00 0.69 H new ATOM 0 HG21 VAL A 63 0.038 6.029 0.532 1.00 0.59 H new ATOM 0 HG22 VAL A 63 0.295 5.549 2.227 1.00 0.59 H new ATOM 0 HG23 VAL A 63 -1.352 5.592 1.554 1.00 0.59 H new ATOM 940 N LYS A 64 0.354 8.753 4.990 1.00 0.49 N ATOM 941 CA LYS A 64 1.400 8.909 5.984 1.00 0.63 C ATOM 942 C LYS A 64 0.992 8.340 7.339 1.00 0.64 C ATOM 943 O LYS A 64 1.810 8.208 8.235 1.00 0.85 O ATOM 944 CB LYS A 64 1.802 10.375 6.122 1.00 0.76 C ATOM 945 CG LYS A 64 2.315 10.972 4.829 1.00 0.76 C ATOM 946 CD LYS A 64 2.809 12.408 4.987 1.00 1.04 C ATOM 947 CE LYS A 64 1.706 13.345 5.424 1.00 1.55 C ATOM 948 NZ LYS A 64 2.158 14.748 5.461 1.00 2.44 N ATOM 0 H LYS A 64 -0.105 9.627 4.735 1.00 0.49 H new ATOM 0 HA LYS A 64 2.261 8.339 5.635 1.00 0.63 H new ATOM 0 HB2 LYS A 64 0.943 10.951 6.466 1.00 0.76 H new ATOM 0 HB3 LYS A 64 2.573 10.464 6.888 1.00 0.76 H new ATOM 0 HG2 LYS A 64 3.128 10.354 4.448 1.00 0.76 H new ATOM 0 HG3 LYS A 64 1.520 10.947 4.084 1.00 0.76 H new ATOM 0 HD2 LYS A 64 3.617 12.434 5.718 1.00 1.04 H new ATOM 0 HD3 LYS A 64 3.224 12.754 4.040 1.00 1.04 H new ATOM 0 HE2 LYS A 64 0.861 13.254 4.742 1.00 1.55 H new ATOM 0 HE3 LYS A 64 1.351 13.052 6.412 1.00 1.55 H new ATOM 0 HZ1 LYS A 64 1.372 15.358 5.765 1.00 2.44 H new ATOM 0 HZ2 LYS A 64 2.948 14.841 6.131 1.00 2.44 H new ATOM 0 HZ3 LYS A 64 2.473 15.036 4.513 1.00 2.44 H new ATOM 962 N ASN A 65 -0.266 7.972 7.459 1.00 0.51 N ATOM 963 CA ASN A 65 -0.812 7.449 8.705 1.00 0.57 C ATOM 964 C ASN A 65 -0.949 5.952 8.612 1.00 0.50 C ATOM 965 O ASN A 65 -1.405 5.302 9.546 1.00 0.66 O ATOM 966 CB ASN A 65 -2.202 8.033 8.965 1.00 0.65 C ATOM 967 CG ASN A 65 -2.230 9.536 9.058 1.00 1.37 C ATOM 968 OD1 ASN A 65 -2.102 10.107 10.133 1.00 1.93 O ATOM 969 ND2 ASN A 65 -2.419 10.183 7.944 1.00 1.94 N ATOM 0 H ASN A 65 -0.944 8.025 6.698 1.00 0.51 H new ATOM 0 HA ASN A 65 -0.135 7.724 9.514 1.00 0.57 H new ATOM 0 HB2 ASN A 65 -2.873 7.717 8.166 1.00 0.65 H new ATOM 0 HB3 ASN A 65 -2.592 7.615 9.893 1.00 0.65 H new ATOM 0 HD21 ASN A 65 -2.465 11.202 7.947 1.00 1.94 H new ATOM 0 HD22 ASN A 65 -2.521 9.671 7.068 1.00 1.94 H new ATOM 976 N LEU A 66 -0.560 5.400 7.487 1.00 0.42 N ATOM 977 CA LEU A 66 -0.737 3.987 7.260 1.00 0.43 C ATOM 978 C LEU A 66 0.471 3.209 7.736 1.00 0.66 C ATOM 979 O LEU A 66 0.372 2.399 8.638 1.00 1.67 O ATOM 980 CB LEU A 66 -1.026 3.711 5.780 1.00 0.41 C ATOM 981 CG LEU A 66 -2.235 4.457 5.200 1.00 0.38 C ATOM 982 CD1 LEU A 66 -2.468 4.073 3.754 1.00 0.45 C ATOM 983 CD2 LEU A 66 -3.475 4.200 6.030 1.00 0.39 C ATOM 0 H LEU A 66 -0.121 5.906 6.718 1.00 0.42 H new ATOM 0 HA LEU A 66 -1.597 3.651 7.840 1.00 0.43 H new ATOM 0 HB2 LEU A 66 -0.143 3.976 5.198 1.00 0.41 H new ATOM 0 HB3 LEU A 66 -1.184 2.640 5.651 1.00 0.41 H new ATOM 0 HG LEU A 66 -2.018 5.525 5.234 1.00 0.38 H new ATOM 0 HD11 LEU A 66 -3.331 4.616 3.368 1.00 0.45 H new ATOM 0 HD12 LEU A 66 -1.587 4.325 3.164 1.00 0.45 H new ATOM 0 HD13 LEU A 66 -2.655 3.001 3.688 1.00 0.45 H new ATOM 0 HD21 LEU A 66 -4.319 4.739 5.600 1.00 0.39 H new ATOM 0 HD22 LEU A 66 -3.693 3.132 6.038 1.00 0.39 H new ATOM 0 HD23 LEU A 66 -3.307 4.544 7.051 1.00 0.39 H new ATOM 995 N LYS A 67 1.604 3.469 7.123 1.00 0.54 N ATOM 996 CA LYS A 67 2.906 2.838 7.423 1.00 0.48 C ATOM 997 C LYS A 67 3.016 1.285 7.333 1.00 0.44 C ATOM 998 O LYS A 67 4.099 0.740 7.450 1.00 0.58 O ATOM 999 CB LYS A 67 3.721 3.523 8.579 1.00 0.60 C ATOM 1000 CG LYS A 67 3.058 3.729 9.962 1.00 0.99 C ATOM 1001 CD LYS A 67 3.390 2.615 10.970 1.00 1.79 C ATOM 1002 CE LYS A 67 2.562 1.370 10.780 1.00 2.52 C ATOM 1003 NZ LYS A 67 1.161 1.572 11.192 1.00 3.18 N ATOM 0 H LYS A 67 1.665 4.152 6.368 1.00 0.54 H new ATOM 0 HA LYS A 67 3.461 3.091 6.520 1.00 0.48 H new ATOM 0 HB2 LYS A 67 4.625 2.934 8.735 1.00 0.60 H new ATOM 0 HB3 LYS A 67 4.037 4.502 8.220 1.00 0.60 H new ATOM 0 HG2 LYS A 67 3.379 4.687 10.371 1.00 0.99 H new ATOM 0 HG3 LYS A 67 1.977 3.783 9.834 1.00 0.99 H new ATOM 0 HD2 LYS A 67 4.445 2.358 10.881 1.00 1.79 H new ATOM 0 HD3 LYS A 67 3.238 2.993 11.981 1.00 1.79 H new ATOM 0 HE2 LYS A 67 2.592 1.070 9.732 1.00 2.52 H new ATOM 0 HE3 LYS A 67 2.996 0.554 11.358 1.00 2.52 H new ATOM 0 HZ1 LYS A 67 0.691 0.649 11.289 1.00 3.18 H new ATOM 0 HZ2 LYS A 67 1.136 2.071 12.104 1.00 3.18 H new ATOM 0 HZ3 LYS A 67 0.666 2.138 10.474 1.00 3.18 H new ATOM 1017 N THR A 68 1.913 0.585 7.115 1.00 0.36 N ATOM 1018 CA THR A 68 1.970 -0.838 6.805 1.00 0.32 C ATOM 1019 C THR A 68 1.010 -1.147 5.697 1.00 0.30 C ATOM 1020 O THR A 68 0.190 -0.307 5.314 1.00 0.35 O ATOM 1021 CB THR A 68 1.585 -1.797 7.966 1.00 0.35 C ATOM 1022 OG1 THR A 68 0.284 -1.496 8.453 1.00 0.51 O ATOM 1023 CG2 THR A 68 2.596 -1.851 9.082 1.00 0.34 C ATOM 0 H THR A 68 0.971 0.975 7.146 1.00 0.36 H new ATOM 0 HA THR A 68 3.017 -1.011 6.556 1.00 0.32 H new ATOM 0 HB THR A 68 1.581 -2.800 7.540 1.00 0.35 H new ATOM 0 HG1 THR A 68 0.355 -0.919 9.242 1.00 0.51 H new ATOM 0 HG21 THR A 68 2.252 -2.542 9.851 1.00 0.34 H new ATOM 0 HG22 THR A 68 3.554 -2.193 8.689 1.00 0.34 H new ATOM 0 HG23 THR A 68 2.715 -0.857 9.514 1.00 0.34 H new ATOM 1031 N VAL A 69 1.081 -2.361 5.238 1.00 0.27 N ATOM 1032 CA VAL A 69 0.142 -2.916 4.294 1.00 0.26 C ATOM 1033 C VAL A 69 -1.218 -3.119 4.973 1.00 0.27 C ATOM 1034 O VAL A 69 -2.254 -2.779 4.412 1.00 0.34 O ATOM 1035 CB VAL A 69 0.653 -4.275 3.763 1.00 0.28 C ATOM 1036 CG1 VAL A 69 1.685 -4.086 2.676 1.00 0.29 C ATOM 1037 CG2 VAL A 69 1.286 -5.041 4.882 1.00 0.35 C ATOM 0 H VAL A 69 1.813 -3.016 5.515 1.00 0.27 H new ATOM 0 HA VAL A 69 0.037 -2.222 3.460 1.00 0.26 H new ATOM 0 HB VAL A 69 -0.200 -4.817 3.354 1.00 0.28 H new ATOM 0 HG11 VAL A 69 2.025 -5.060 2.323 1.00 0.29 H new ATOM 0 HG12 VAL A 69 1.243 -3.534 1.847 1.00 0.29 H new ATOM 0 HG13 VAL A 69 2.533 -3.528 3.073 1.00 0.29 H new ATOM 0 HG21 VAL A 69 1.647 -5.999 4.509 1.00 0.35 H new ATOM 0 HG22 VAL A 69 2.123 -4.471 5.286 1.00 0.35 H new ATOM 0 HG23 VAL A 69 0.550 -5.211 5.668 1.00 0.35 H new ATOM 1047 N GLY A 70 -1.194 -3.682 6.180 1.00 0.26 N ATOM 1048 CA GLY A 70 -2.404 -3.932 6.932 1.00 0.30 C ATOM 1049 C GLY A 70 -3.141 -2.666 7.299 1.00 0.28 C ATOM 1050 O GLY A 70 -4.368 -2.601 7.186 1.00 0.30 O ATOM 0 H GLY A 70 -0.339 -3.972 6.654 1.00 0.26 H new ATOM 0 HA2 GLY A 70 -3.063 -4.573 6.347 1.00 0.30 H new ATOM 0 HA3 GLY A 70 -2.154 -4.477 7.842 1.00 0.30 H new ATOM 1054 N ASP A 71 -2.411 -1.646 7.727 1.00 0.29 N ATOM 1055 CA ASP A 71 -3.041 -0.367 8.069 1.00 0.32 C ATOM 1056 C ASP A 71 -3.525 0.330 6.823 1.00 0.27 C ATOM 1057 O ASP A 71 -4.547 1.018 6.852 1.00 0.29 O ATOM 1058 CB ASP A 71 -2.138 0.564 8.893 1.00 0.46 C ATOM 1059 CG ASP A 71 -1.815 0.028 10.272 1.00 1.01 C ATOM 1060 OD1 ASP A 71 -2.730 -0.090 11.104 1.00 1.19 O ATOM 1061 OD2 ASP A 71 -0.624 -0.286 10.546 1.00 1.79 O ATOM 0 H ASP A 71 -1.398 -1.671 7.846 1.00 0.29 H new ATOM 0 HA ASP A 71 -3.891 -0.606 8.708 1.00 0.32 H new ATOM 0 HB2 ASP A 71 -1.208 0.730 8.349 1.00 0.46 H new ATOM 0 HB3 ASP A 71 -2.625 1.534 8.994 1.00 0.46 H new ATOM 1066 N ALA A 72 -2.802 0.133 5.713 1.00 0.26 N ATOM 1067 CA ALA A 72 -3.238 0.644 4.424 1.00 0.26 C ATOM 1068 C ALA A 72 -4.574 0.018 4.094 1.00 0.25 C ATOM 1069 O ALA A 72 -5.547 0.712 3.918 1.00 0.26 O ATOM 1070 CB ALA A 72 -2.219 0.346 3.332 1.00 0.29 C ATOM 0 H ALA A 72 -1.918 -0.375 5.690 1.00 0.26 H new ATOM 0 HA ALA A 72 -3.334 1.728 4.479 1.00 0.26 H new ATOM 0 HB1 ALA A 72 -2.577 0.742 2.382 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -1.268 0.814 3.585 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -2.082 -0.732 3.247 1.00 0.29 H new ATOM 1076 N THR A 73 -4.600 -1.305 4.067 1.00 0.25 N ATOM 1077 CA THR A 73 -5.804 -2.098 3.889 1.00 0.26 C ATOM 1078 C THR A 73 -6.963 -1.639 4.804 1.00 0.28 C ATOM 1079 O THR A 73 -8.086 -1.581 4.361 1.00 0.31 O ATOM 1080 CB THR A 73 -5.472 -3.559 4.197 1.00 0.27 C ATOM 1081 OG1 THR A 73 -4.428 -3.975 3.319 1.00 0.28 O ATOM 1082 CG2 THR A 73 -6.686 -4.451 4.006 1.00 0.28 C ATOM 0 H THR A 73 -3.759 -1.872 4.171 1.00 0.25 H new ATOM 0 HA THR A 73 -6.137 -1.972 2.859 1.00 0.26 H new ATOM 0 HB THR A 73 -5.158 -3.643 5.237 1.00 0.27 H new ATOM 0 HG1 THR A 73 -3.560 -3.731 3.704 1.00 0.28 H new ATOM 0 HG21 THR A 73 -6.418 -5.483 4.232 1.00 0.28 H new ATOM 0 HG22 THR A 73 -7.484 -4.128 4.675 1.00 0.28 H new ATOM 0 HG23 THR A 73 -7.029 -4.383 2.973 1.00 0.28 H new ATOM 1090 N LYS A 74 -6.681 -1.326 6.056 1.00 0.29 N ATOM 1091 CA LYS A 74 -7.702 -0.831 6.977 1.00 0.34 C ATOM 1092 C LYS A 74 -8.331 0.468 6.443 1.00 0.31 C ATOM 1093 O LYS A 74 -9.552 0.624 6.444 1.00 0.37 O ATOM 1094 CB LYS A 74 -7.104 -0.624 8.384 1.00 0.41 C ATOM 1095 CG LYS A 74 -8.039 0.043 9.385 1.00 0.58 C ATOM 1096 CD LYS A 74 -9.327 -0.741 9.596 1.00 1.60 C ATOM 1097 CE LYS A 74 -10.264 0.016 10.520 1.00 2.24 C ATOM 1098 NZ LYS A 74 -9.727 0.147 11.887 1.00 2.93 N ATOM 0 H LYS A 74 -5.750 -1.405 6.465 1.00 0.29 H new ATOM 0 HA LYS A 74 -8.493 -1.577 7.053 1.00 0.34 H new ATOM 0 HB2 LYS A 74 -6.802 -1.593 8.781 1.00 0.41 H new ATOM 0 HB3 LYS A 74 -6.201 -0.020 8.294 1.00 0.41 H new ATOM 0 HG2 LYS A 74 -7.524 0.153 10.340 1.00 0.58 H new ATOM 0 HG3 LYS A 74 -8.282 1.047 9.036 1.00 0.58 H new ATOM 0 HD2 LYS A 74 -9.815 -0.916 8.637 1.00 1.60 H new ATOM 0 HD3 LYS A 74 -9.099 -1.719 10.021 1.00 1.60 H new ATOM 0 HE2 LYS A 74 -10.450 1.009 10.110 1.00 2.24 H new ATOM 0 HE3 LYS A 74 -11.224 -0.498 10.558 1.00 2.24 H new ATOM 0 HZ1 LYS A 74 -10.467 0.517 12.517 1.00 2.93 H new ATOM 0 HZ2 LYS A 74 -9.416 -0.785 12.229 1.00 2.93 H new ATOM 0 HZ3 LYS A 74 -8.919 0.801 11.881 1.00 2.93 H new ATOM 1112 N TYR A 75 -7.496 1.337 5.925 1.00 0.26 N ATOM 1113 CA TYR A 75 -7.930 2.606 5.375 1.00 0.25 C ATOM 1114 C TYR A 75 -8.645 2.360 4.064 1.00 0.23 C ATOM 1115 O TYR A 75 -9.678 2.924 3.807 1.00 0.29 O ATOM 1116 CB TYR A 75 -6.715 3.521 5.164 1.00 0.29 C ATOM 1117 CG TYR A 75 -6.996 4.851 4.478 1.00 0.30 C ATOM 1118 CD1 TYR A 75 -6.955 4.973 3.095 1.00 0.36 C ATOM 1119 CD2 TYR A 75 -7.313 5.981 5.225 1.00 0.41 C ATOM 1120 CE1 TYR A 75 -7.221 6.187 2.482 1.00 0.42 C ATOM 1121 CE2 TYR A 75 -7.576 7.184 4.623 1.00 0.47 C ATOM 1122 CZ TYR A 75 -7.488 7.267 3.202 1.00 0.45 C ATOM 1123 OH TYR A 75 -7.789 8.498 2.663 1.00 0.53 O ATOM 0 H TYR A 75 -6.489 1.186 5.871 1.00 0.26 H new ATOM 0 HA TYR A 75 -8.615 3.096 6.067 1.00 0.25 H new ATOM 0 HB2 TYR A 75 -6.264 3.723 6.135 1.00 0.29 H new ATOM 0 HB3 TYR A 75 -5.975 2.980 4.575 1.00 0.29 H new ATOM 0 HD1 TYR A 75 -6.713 4.112 2.490 1.00 0.36 H new ATOM 0 HD2 TYR A 75 -7.353 5.909 6.302 1.00 0.41 H new ATOM 0 HE1 TYR A 75 -7.211 6.254 1.404 1.00 0.42 H new ATOM 0 HE2 TYR A 75 -7.844 8.049 5.211 1.00 0.47 H new ATOM 0 HH TYR A 75 -7.278 9.193 3.128 1.00 0.53 H new ATOM 1133 N ILE A 76 -8.094 1.479 3.263 1.00 0.22 N ATOM 1134 CA ILE A 76 -8.636 1.150 1.970 1.00 0.23 C ATOM 1135 C ILE A 76 -9.976 0.483 2.130 1.00 0.24 C ATOM 1136 O ILE A 76 -10.907 0.828 1.448 1.00 0.27 O ATOM 1137 CB ILE A 76 -7.653 0.256 1.182 1.00 0.22 C ATOM 1138 CG1 ILE A 76 -6.325 0.993 1.042 1.00 0.23 C ATOM 1139 CG2 ILE A 76 -8.217 -0.066 -0.198 1.00 0.25 C ATOM 1140 CD1 ILE A 76 -5.186 0.153 0.519 1.00 0.25 C ATOM 0 H ILE A 76 -7.245 0.964 3.496 1.00 0.22 H new ATOM 0 HA ILE A 76 -8.778 2.067 1.399 1.00 0.23 H new ATOM 0 HB ILE A 76 -7.504 -0.681 1.718 1.00 0.22 H new ATOM 0 HG12 ILE A 76 -6.466 1.844 0.375 1.00 0.23 H new ATOM 0 HG13 ILE A 76 -6.044 1.395 2.016 1.00 0.23 H new ATOM 0 HG21 ILE A 76 -7.513 -0.697 -0.741 1.00 0.25 H new ATOM 0 HG22 ILE A 76 -9.166 -0.592 -0.090 1.00 0.25 H new ATOM 0 HG23 ILE A 76 -8.376 0.860 -0.751 1.00 0.25 H new ATOM 0 HD11 ILE A 76 -4.285 0.762 0.454 1.00 0.25 H new ATOM 0 HD12 ILE A 76 -5.010 -0.684 1.195 1.00 0.25 H new ATOM 0 HD13 ILE A 76 -5.439 -0.228 -0.471 1.00 0.25 H new ATOM 1152 N LEU A 77 -10.079 -0.442 3.069 1.00 0.24 N ATOM 1153 CA LEU A 77 -11.344 -1.131 3.333 1.00 0.29 C ATOM 1154 C LEU A 77 -12.407 -0.145 3.833 1.00 0.34 C ATOM 1155 O LEU A 77 -13.608 -0.358 3.658 1.00 0.43 O ATOM 1156 CB LEU A 77 -11.183 -2.244 4.371 1.00 0.30 C ATOM 1157 CG LEU A 77 -12.442 -3.078 4.595 1.00 0.40 C ATOM 1158 CD1 LEU A 77 -12.699 -4.047 3.454 1.00 0.88 C ATOM 1159 CD2 LEU A 77 -12.466 -3.742 5.955 1.00 1.15 C ATOM 0 H LEU A 77 -9.306 -0.738 3.665 1.00 0.24 H new ATOM 0 HA LEU A 77 -11.660 -1.574 2.388 1.00 0.29 H new ATOM 0 HB2 LEU A 77 -10.375 -2.904 4.057 1.00 0.30 H new ATOM 0 HB3 LEU A 77 -10.881 -1.800 5.320 1.00 0.30 H new ATOM 0 HG LEU A 77 -13.281 -2.382 4.594 1.00 0.40 H new ATOM 0 HD11 LEU A 77 -13.605 -4.618 3.658 1.00 0.88 H new ATOM 0 HD12 LEU A 77 -12.823 -3.491 2.525 1.00 0.88 H new ATOM 0 HD13 LEU A 77 -11.854 -4.729 3.359 1.00 0.88 H new ATOM 0 HD21 LEU A 77 -13.383 -4.322 6.061 1.00 1.15 H new ATOM 0 HD22 LEU A 77 -11.605 -4.403 6.052 1.00 1.15 H new ATOM 0 HD23 LEU A 77 -12.427 -2.979 6.733 1.00 1.15 H new ATOM 1171 N ASP A 78 -11.963 0.922 4.436 1.00 0.32 N ATOM 1172 CA ASP A 78 -12.884 1.942 4.971 1.00 0.39 C ATOM 1173 C ASP A 78 -13.226 2.967 3.895 1.00 0.41 C ATOM 1174 O ASP A 78 -14.350 3.471 3.810 1.00 0.50 O ATOM 1175 CB ASP A 78 -12.267 2.647 6.192 1.00 0.45 C ATOM 1176 CG ASP A 78 -13.186 3.685 6.823 1.00 0.57 C ATOM 1177 OD1 ASP A 78 -14.111 3.311 7.576 1.00 0.67 O ATOM 1178 OD2 ASP A 78 -13.016 4.899 6.545 1.00 0.64 O ATOM 0 H ASP A 78 -10.974 1.127 4.580 1.00 0.32 H new ATOM 0 HA ASP A 78 -13.799 1.441 5.285 1.00 0.39 H new ATOM 0 HB2 ASP A 78 -12.008 1.899 6.941 1.00 0.45 H new ATOM 0 HB3 ASP A 78 -11.338 3.131 5.891 1.00 0.45 H new ATOM 1183 N HIS A 79 -12.257 3.233 3.057 1.00 0.37 N ATOM 1184 CA HIS A 79 -12.352 4.241 2.010 1.00 0.43 C ATOM 1185 C HIS A 79 -12.831 3.625 0.690 1.00 0.51 C ATOM 1186 O HIS A 79 -12.882 4.324 -0.327 1.00 0.91 O ATOM 1187 CB HIS A 79 -10.965 4.865 1.800 1.00 0.48 C ATOM 1188 CG HIS A 79 -10.929 6.363 1.797 1.00 0.83 C ATOM 1189 ND1 HIS A 79 -10.679 7.110 0.676 1.00 1.18 N ATOM 1190 CD2 HIS A 79 -11.033 7.248 2.813 1.00 1.15 C ATOM 1191 CE1 HIS A 79 -10.631 8.381 0.994 1.00 1.53 C ATOM 1192 NE2 HIS A 79 -10.841 8.500 2.279 1.00 1.52 N ATOM 0 H HIS A 79 -11.359 2.750 3.076 1.00 0.37 H new ATOM 0 HA HIS A 79 -13.074 4.998 2.317 1.00 0.43 H new ATOM 0 HB2 HIS A 79 -10.300 4.504 2.585 1.00 0.48 H new ATOM 0 HB3 HIS A 79 -10.564 4.507 0.852 1.00 0.48 H new ATOM 0 HD1 HIS A 79 -10.550 6.734 -0.263 1.00 1.18 H new ATOM 0 HD2 HIS A 79 -11.230 7.015 3.849 1.00 1.15 H new ATOM 0 HE1 HIS A 79 -10.448 9.195 0.308 1.00 1.53 H new ATOM 1201 N GLN A 80 -13.134 2.312 0.722 1.00 0.41 N ATOM 1202 CA GLN A 80 -13.614 1.523 -0.428 1.00 0.55 C ATOM 1203 C GLN A 80 -14.569 2.233 -1.350 1.00 0.62 C ATOM 1204 O GLN A 80 -15.544 2.861 -0.909 1.00 0.89 O ATOM 1205 CB GLN A 80 -14.290 0.250 0.040 1.00 0.87 C ATOM 1206 CG GLN A 80 -13.363 -0.840 0.487 1.00 0.64 C ATOM 1207 CD GLN A 80 -12.372 -1.230 -0.573 1.00 0.49 C ATOM 1208 OE1 GLN A 80 -11.237 -1.661 -0.154 1.00 0.57 O flip ATOM 1209 NE2 GLN A 80 -12.641 -1.140 -1.761 1.00 0.51 N flip ATOM 0 H GLN A 80 -13.049 1.756 1.573 1.00 0.41 H new ATOM 0 HA GLN A 80 -12.708 1.323 -0.999 1.00 0.55 H new ATOM 0 HB2 GLN A 80 -14.960 0.496 0.864 1.00 0.87 H new ATOM 0 HB3 GLN A 80 -14.910 -0.132 -0.771 1.00 0.87 H new ATOM 0 HG2 GLN A 80 -12.826 -0.512 1.377 1.00 0.64 H new ATOM 0 HG3 GLN A 80 -13.948 -1.715 0.771 1.00 0.64 H new ATOM 0 HE21 GLN A 80 -13.555 -0.793 -2.052 1.00 0.51 H new ATOM 0 HE22 GLN A 80 -11.952 -1.412 -2.462 1.00 0.51 H new ATOM 1218 N ALA A 81 -14.302 2.110 -2.627 1.00 0.68 N ATOM 1219 CA ALA A 81 -15.169 2.621 -3.630 1.00 0.96 C ATOM 1220 C ALA A 81 -15.839 1.430 -4.289 1.00 1.47 C ATOM 1221 O ALA A 81 -16.729 0.822 -3.654 1.00 1.72 O ATOM 1222 CB ALA A 81 -14.375 3.429 -4.637 1.00 1.11 C ATOM 1223 OXT ALA A 81 -15.450 1.045 -5.407 1.00 2.36 O ATOM 0 H ALA A 81 -13.468 1.647 -2.990 1.00 0.68 H new ATOM 0 HA ALA A 81 -15.921 3.285 -3.203 1.00 0.96 H new ATOM 0 HB1 ALA A 81 -15.047 3.817 -5.403 1.00 1.11 H new ATOM 0 HB2 ALA A 81 -13.883 4.260 -4.131 1.00 1.11 H new ATOM 0 HB3 ALA A 81 -13.623 2.792 -5.103 1.00 1.11 H new