USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=13 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 22:sc= 0.611 USER MOD Set 1.2: A 79 HIS : no HD1:sc= 0 X(o=0.61,f=0.53) USER MOD Set 2.1: A 33 THR OG1 : rot 180:sc= 0.138 USER MOD Set 2.2: A 43 MET CE :methyl -123:sc= -4.17! (180deg=-5.92!) USER MOD Single : A 3 THR OG1 : rot 38:sc= 0.34 USER MOD Single : A 4 GLN : amide:sc= -1.97 K(o=-2,f=-3.7!) USER MOD Single : A 16 ASN : amide:sc= 0.152 X(o=0.15,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 62:sc= 1.27 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -0.113 USER MOD Single : A 57 LYS NZ :NH3+ 165:sc= 1.19 (180deg=1.1) USER MOD Single : A 64 LYS NZ :NH3+ -165:sc= 0.644 (180deg=0.373) USER MOD Single : A 65 ASN : amide:sc= 0.59 K(o=0.59,f=0) USER MOD Single : A 67 LYS NZ :NH3+ -166:sc= -0.0291 (180deg=-0.239) USER MOD Single : A 68 THR OG1 : rot 123:sc= 1.18 USER MOD Single : A 73 THR OG1 : rot 88:sc= 0.725 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 GLN :FLIP amide:sc= -1.69 F(o=-4.6!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 23 N THR A 3 -12.393 -7.183 -1.023 1.00 0.54 N ATOM 24 CA THR A 3 -12.029 -7.966 0.097 1.00 0.48 C ATOM 25 C THR A 3 -10.608 -7.590 0.440 1.00 0.39 C ATOM 26 O THR A 3 -9.779 -7.451 -0.462 1.00 0.37 O ATOM 27 CB THR A 3 -12.083 -9.446 -0.277 1.00 0.54 C ATOM 28 OG1 THR A 3 -13.300 -9.710 -0.986 1.00 1.05 O ATOM 29 CG2 THR A 3 -12.040 -10.300 0.968 1.00 0.94 C ATOM 0 HA THR A 3 -12.702 -7.794 0.937 1.00 0.48 H new ATOM 0 HB THR A 3 -11.225 -9.686 -0.905 1.00 0.54 H new ATOM 0 HG1 THR A 3 -13.509 -8.952 -1.571 1.00 1.05 H new ATOM 0 HG21 THR A 3 -12.079 -11.353 0.689 1.00 0.94 H new ATOM 0 HG22 THR A 3 -11.117 -10.103 1.513 1.00 0.94 H new ATOM 0 HG23 THR A 3 -12.893 -10.061 1.603 1.00 0.94 H new ATOM 37 N GLN A 4 -10.332 -7.394 1.715 1.00 0.39 N ATOM 38 CA GLN A 4 -9.006 -6.967 2.193 1.00 0.34 C ATOM 39 C GLN A 4 -7.865 -7.839 1.675 1.00 0.27 C ATOM 40 O GLN A 4 -6.743 -7.371 1.517 1.00 0.25 O ATOM 41 CB GLN A 4 -8.981 -6.886 3.692 1.00 0.47 C ATOM 42 CG GLN A 4 -9.993 -5.908 4.249 1.00 0.63 C ATOM 43 CD GLN A 4 -9.910 -5.790 5.763 1.00 0.81 C ATOM 44 OE1 GLN A 4 -10.206 -4.747 6.332 1.00 1.25 O ATOM 45 NE2 GLN A 4 -9.491 -6.844 6.427 1.00 1.20 N ATOM 0 H GLN A 4 -11.015 -7.524 2.461 1.00 0.39 H new ATOM 0 HA GLN A 4 -8.838 -5.972 1.781 1.00 0.34 H new ATOM 0 HB2 GLN A 4 -9.174 -7.875 4.107 1.00 0.47 H new ATOM 0 HB3 GLN A 4 -7.983 -6.593 4.018 1.00 0.47 H new ATOM 0 HG2 GLN A 4 -9.832 -4.927 3.801 1.00 0.63 H new ATOM 0 HG3 GLN A 4 -10.996 -6.226 3.966 1.00 0.63 H new ATOM 0 HE21 GLN A 4 -9.251 -7.700 5.927 1.00 1.20 H new ATOM 0 HE22 GLN A 4 -9.406 -6.806 7.443 1.00 1.20 H new ATOM 54 N GLU A 5 -8.181 -9.073 1.359 1.00 0.33 N ATOM 55 CA GLU A 5 -7.222 -10.018 0.798 1.00 0.37 C ATOM 56 C GLU A 5 -6.769 -9.538 -0.556 1.00 0.30 C ATOM 57 O GLU A 5 -5.597 -9.636 -0.893 1.00 0.32 O ATOM 58 CB GLU A 5 -7.864 -11.387 0.643 1.00 0.56 C ATOM 59 CG GLU A 5 -8.496 -11.915 1.904 1.00 0.85 C ATOM 60 CD GLU A 5 -7.526 -12.057 3.036 1.00 1.42 C ATOM 61 OE1 GLU A 5 -6.740 -13.021 3.038 1.00 1.67 O ATOM 62 OE2 GLU A 5 -7.506 -11.177 3.918 1.00 2.30 O ATOM 0 H GLU A 5 -9.117 -9.460 1.482 1.00 0.33 H new ATOM 0 HA GLU A 5 -6.369 -10.090 1.473 1.00 0.37 H new ATOM 0 HB2 GLU A 5 -8.624 -11.334 -0.137 1.00 0.56 H new ATOM 0 HB3 GLU A 5 -7.108 -12.095 0.304 1.00 0.56 H new ATOM 0 HG2 GLU A 5 -9.302 -11.246 2.206 1.00 0.85 H new ATOM 0 HG3 GLU A 5 -8.948 -12.885 1.697 1.00 0.85 H new ATOM 69 N GLU A 6 -7.697 -8.988 -1.311 1.00 0.31 N ATOM 70 CA GLU A 6 -7.408 -8.488 -2.618 1.00 0.34 C ATOM 71 C GLU A 6 -6.806 -7.095 -2.522 1.00 0.25 C ATOM 72 O GLU A 6 -6.056 -6.680 -3.386 1.00 0.27 O ATOM 73 CB GLU A 6 -8.646 -8.523 -3.524 1.00 0.47 C ATOM 74 CG GLU A 6 -8.387 -7.954 -4.910 1.00 0.57 C ATOM 75 CD GLU A 6 -9.508 -8.150 -5.882 1.00 1.19 C ATOM 76 OE1 GLU A 6 -10.538 -7.458 -5.749 1.00 1.92 O ATOM 77 OE2 GLU A 6 -9.418 -9.037 -6.759 1.00 1.75 O ATOM 0 H GLU A 6 -8.670 -8.880 -1.026 1.00 0.31 H new ATOM 0 HA GLU A 6 -6.671 -9.142 -3.084 1.00 0.34 H new ATOM 0 HB2 GLU A 6 -8.990 -9.553 -3.619 1.00 0.47 H new ATOM 0 HB3 GLU A 6 -9.451 -7.960 -3.051 1.00 0.47 H new ATOM 0 HG2 GLU A 6 -8.185 -6.887 -4.819 1.00 0.57 H new ATOM 0 HG3 GLU A 6 -7.487 -8.415 -5.316 1.00 0.57 H new ATOM 84 N ILE A 7 -7.107 -6.398 -1.448 1.00 0.21 N ATOM 85 CA ILE A 7 -6.531 -5.094 -1.211 1.00 0.19 C ATOM 86 C ILE A 7 -5.028 -5.275 -0.979 1.00 0.18 C ATOM 87 O ILE A 7 -4.211 -4.735 -1.707 1.00 0.21 O ATOM 88 CB ILE A 7 -7.163 -4.440 0.021 1.00 0.20 C ATOM 89 CG1 ILE A 7 -8.689 -4.380 -0.129 1.00 0.25 C ATOM 90 CG2 ILE A 7 -6.589 -3.046 0.213 1.00 0.26 C ATOM 91 CD1 ILE A 7 -9.401 -3.739 1.045 1.00 0.29 C ATOM 0 H ILE A 7 -7.750 -6.715 -0.723 1.00 0.21 H new ATOM 0 HA ILE A 7 -6.716 -4.450 -2.071 1.00 0.19 H new ATOM 0 HB ILE A 7 -6.932 -5.040 0.901 1.00 0.20 H new ATOM 0 HG12 ILE A 7 -8.933 -3.825 -1.035 1.00 0.25 H new ATOM 0 HG13 ILE A 7 -9.070 -5.392 -0.263 1.00 0.25 H new ATOM 0 HG21 ILE A 7 -7.041 -2.584 1.091 1.00 0.26 H new ATOM 0 HG22 ILE A 7 -5.510 -3.113 0.353 1.00 0.26 H new ATOM 0 HG23 ILE A 7 -6.803 -2.440 -0.667 1.00 0.26 H new ATOM 0 HD11 ILE A 7 -10.475 -3.735 0.861 1.00 0.29 H new ATOM 0 HD12 ILE A 7 -9.190 -4.306 1.952 1.00 0.29 H new ATOM 0 HD13 ILE A 7 -9.050 -2.714 1.168 1.00 0.29 H new ATOM 103 N VAL A 8 -4.682 -6.044 0.037 1.00 0.18 N ATOM 104 CA VAL A 8 -3.289 -6.381 0.321 1.00 0.20 C ATOM 105 C VAL A 8 -2.622 -7.028 -0.916 1.00 0.23 C ATOM 106 O VAL A 8 -1.469 -6.748 -1.209 1.00 0.26 O ATOM 107 CB VAL A 8 -3.181 -7.325 1.555 1.00 0.23 C ATOM 108 CG1 VAL A 8 -1.738 -7.711 1.839 1.00 0.32 C ATOM 109 CG2 VAL A 8 -3.803 -6.669 2.777 1.00 0.23 C ATOM 0 H VAL A 8 -5.351 -6.454 0.689 1.00 0.18 H new ATOM 0 HA VAL A 8 -2.761 -5.457 0.556 1.00 0.20 H new ATOM 0 HB VAL A 8 -3.729 -8.238 1.324 1.00 0.23 H new ATOM 0 HG11 VAL A 8 -1.702 -8.370 2.707 1.00 0.32 H new ATOM 0 HG12 VAL A 8 -1.322 -8.227 0.974 1.00 0.32 H new ATOM 0 HG13 VAL A 8 -1.154 -6.813 2.041 1.00 0.32 H new ATOM 0 HG21 VAL A 8 -3.720 -7.340 3.632 1.00 0.23 H new ATOM 0 HG22 VAL A 8 -3.281 -5.737 2.995 1.00 0.23 H new ATOM 0 HG23 VAL A 8 -4.854 -6.458 2.581 1.00 0.23 H new ATOM 119 N ALA A 9 -3.374 -7.851 -1.654 1.00 0.24 N ATOM 120 CA ALA A 9 -2.855 -8.469 -2.882 1.00 0.28 C ATOM 121 C ALA A 9 -2.545 -7.397 -3.927 1.00 0.26 C ATOM 122 O ALA A 9 -1.507 -7.439 -4.586 1.00 0.29 O ATOM 123 CB ALA A 9 -3.835 -9.485 -3.450 1.00 0.32 C ATOM 0 H ALA A 9 -4.336 -8.104 -1.427 1.00 0.24 H new ATOM 0 HA ALA A 9 -1.935 -8.995 -2.626 1.00 0.28 H new ATOM 0 HB1 ALA A 9 -3.420 -9.923 -4.358 1.00 0.32 H new ATOM 0 HB2 ALA A 9 -4.011 -10.271 -2.716 1.00 0.32 H new ATOM 0 HB3 ALA A 9 -4.777 -8.990 -3.684 1.00 0.32 H new ATOM 129 N GLY A 10 -3.449 -6.434 -4.050 1.00 0.24 N ATOM 130 CA GLY A 10 -3.265 -5.324 -4.946 1.00 0.25 C ATOM 131 C GLY A 10 -2.066 -4.513 -4.545 1.00 0.25 C ATOM 132 O GLY A 10 -1.262 -4.143 -5.372 1.00 0.31 O ATOM 0 H GLY A 10 -4.325 -6.410 -3.528 1.00 0.24 H new ATOM 0 HA2 GLY A 10 -3.139 -5.690 -5.965 1.00 0.25 H new ATOM 0 HA3 GLY A 10 -4.155 -4.694 -4.941 1.00 0.25 H new ATOM 136 N LEU A 11 -1.935 -4.263 -3.260 1.00 0.21 N ATOM 137 CA LEU A 11 -0.797 -3.573 -2.724 1.00 0.22 C ATOM 138 C LEU A 11 0.483 -4.326 -3.071 1.00 0.23 C ATOM 139 O LEU A 11 1.435 -3.742 -3.573 1.00 0.26 O ATOM 140 CB LEU A 11 -0.949 -3.443 -1.210 1.00 0.22 C ATOM 141 CG LEU A 11 -2.072 -2.536 -0.712 1.00 0.23 C ATOM 142 CD1 LEU A 11 -2.116 -2.539 0.802 1.00 0.28 C ATOM 143 CD2 LEU A 11 -1.883 -1.122 -1.230 1.00 0.29 C ATOM 0 H LEU A 11 -2.623 -4.537 -2.559 1.00 0.21 H new ATOM 0 HA LEU A 11 -0.737 -2.576 -3.161 1.00 0.22 H new ATOM 0 HB2 LEU A 11 -1.107 -4.439 -0.796 1.00 0.22 H new ATOM 0 HB3 LEU A 11 -0.007 -3.074 -0.803 1.00 0.22 H new ATOM 0 HG LEU A 11 -3.020 -2.919 -1.091 1.00 0.23 H new ATOM 0 HD11 LEU A 11 -2.921 -1.888 1.144 1.00 0.28 H new ATOM 0 HD12 LEU A 11 -2.293 -3.554 1.159 1.00 0.28 H new ATOM 0 HD13 LEU A 11 -1.166 -2.177 1.194 1.00 0.28 H new ATOM 0 HD21 LEU A 11 -2.692 -0.490 -0.865 1.00 0.29 H new ATOM 0 HD22 LEU A 11 -0.929 -0.730 -0.877 1.00 0.29 H new ATOM 0 HD23 LEU A 11 -1.892 -1.130 -2.320 1.00 0.29 H new ATOM 155 N ALA A 12 0.458 -5.626 -2.849 1.00 0.21 N ATOM 156 CA ALA A 12 1.573 -6.512 -3.116 1.00 0.22 C ATOM 157 C ALA A 12 2.009 -6.461 -4.581 1.00 0.23 C ATOM 158 O ALA A 12 3.211 -6.371 -4.877 1.00 0.24 O ATOM 159 CB ALA A 12 1.204 -7.931 -2.721 1.00 0.24 C ATOM 0 H ALA A 12 -0.358 -6.106 -2.469 1.00 0.21 H new ATOM 0 HA ALA A 12 2.420 -6.175 -2.518 1.00 0.22 H new ATOM 0 HB1 ALA A 12 2.044 -8.595 -2.923 1.00 0.24 H new ATOM 0 HB2 ALA A 12 0.964 -7.962 -1.658 1.00 0.24 H new ATOM 0 HB3 ALA A 12 0.338 -8.256 -3.298 1.00 0.24 H new ATOM 165 N GLU A 13 1.043 -6.487 -5.491 1.00 0.24 N ATOM 166 CA GLU A 13 1.359 -6.458 -6.916 1.00 0.28 C ATOM 167 C GLU A 13 1.969 -5.121 -7.328 1.00 0.25 C ATOM 168 O GLU A 13 2.923 -5.076 -8.124 1.00 0.33 O ATOM 169 CB GLU A 13 0.170 -6.873 -7.809 1.00 0.44 C ATOM 170 CG GLU A 13 -1.045 -5.978 -7.712 1.00 0.53 C ATOM 171 CD GLU A 13 -2.161 -6.393 -8.621 1.00 1.02 C ATOM 172 OE1 GLU A 13 -2.098 -6.083 -9.826 1.00 1.23 O ATOM 173 OE2 GLU A 13 -3.129 -7.030 -8.159 1.00 1.46 O ATOM 0 H GLU A 13 0.047 -6.528 -5.274 1.00 0.24 H new ATOM 0 HA GLU A 13 2.121 -7.220 -7.082 1.00 0.28 H new ATOM 0 HB2 GLU A 13 0.504 -6.895 -8.846 1.00 0.44 H new ATOM 0 HB3 GLU A 13 -0.124 -7.889 -7.547 1.00 0.44 H new ATOM 0 HG2 GLU A 13 -1.405 -5.976 -6.683 1.00 0.53 H new ATOM 0 HG3 GLU A 13 -0.754 -4.955 -7.949 1.00 0.53 H new ATOM 180 N ILE A 14 1.459 -4.064 -6.747 1.00 0.23 N ATOM 181 CA ILE A 14 1.958 -2.720 -6.960 1.00 0.25 C ATOM 182 C ILE A 14 3.391 -2.617 -6.431 1.00 0.22 C ATOM 183 O ILE A 14 4.284 -2.098 -7.110 1.00 0.22 O ATOM 184 CB ILE A 14 1.033 -1.724 -6.239 1.00 0.30 C ATOM 185 CG1 ILE A 14 -0.330 -1.713 -6.924 1.00 0.33 C ATOM 186 CG2 ILE A 14 1.634 -0.333 -6.210 1.00 0.36 C ATOM 187 CD1 ILE A 14 -1.401 -1.041 -6.118 1.00 0.41 C ATOM 0 H ILE A 14 0.671 -4.110 -6.101 1.00 0.23 H new ATOM 0 HA ILE A 14 1.968 -2.484 -8.024 1.00 0.25 H new ATOM 0 HB ILE A 14 0.913 -2.044 -5.204 1.00 0.30 H new ATOM 0 HG12 ILE A 14 -0.240 -1.208 -7.886 1.00 0.33 H new ATOM 0 HG13 ILE A 14 -0.632 -2.740 -7.130 1.00 0.33 H new ATOM 0 HG21 ILE A 14 0.955 0.346 -5.694 1.00 0.36 H new ATOM 0 HG22 ILE A 14 2.589 -0.360 -5.685 1.00 0.36 H new ATOM 0 HG23 ILE A 14 1.791 0.017 -7.230 1.00 0.36 H new ATOM 0 HD11 ILE A 14 -2.342 -1.071 -6.667 1.00 0.41 H new ATOM 0 HD12 ILE A 14 -1.519 -1.559 -5.166 1.00 0.41 H new ATOM 0 HD13 ILE A 14 -1.121 -0.004 -5.934 1.00 0.41 H new ATOM 199 N VAL A 15 3.602 -3.116 -5.225 1.00 0.21 N ATOM 200 CA VAL A 15 4.922 -3.151 -4.613 1.00 0.19 C ATOM 201 C VAL A 15 5.906 -3.910 -5.499 1.00 0.18 C ATOM 202 O VAL A 15 7.012 -3.454 -5.723 1.00 0.22 O ATOM 203 CB VAL A 15 4.877 -3.782 -3.189 1.00 0.22 C ATOM 204 CG1 VAL A 15 6.273 -3.987 -2.610 1.00 0.23 C ATOM 205 CG2 VAL A 15 4.080 -2.902 -2.258 1.00 0.29 C ATOM 0 H VAL A 15 2.864 -3.509 -4.641 1.00 0.21 H new ATOM 0 HA VAL A 15 5.263 -2.121 -4.511 1.00 0.19 H new ATOM 0 HB VAL A 15 4.401 -4.758 -3.284 1.00 0.22 H new ATOM 0 HG11 VAL A 15 6.194 -4.429 -1.617 1.00 0.23 H new ATOM 0 HG12 VAL A 15 6.842 -4.653 -3.259 1.00 0.23 H new ATOM 0 HG13 VAL A 15 6.783 -3.026 -2.540 1.00 0.23 H new ATOM 0 HG21 VAL A 15 4.054 -3.352 -1.265 1.00 0.29 H new ATOM 0 HG22 VAL A 15 4.546 -1.918 -2.199 1.00 0.29 H new ATOM 0 HG23 VAL A 15 3.063 -2.799 -2.636 1.00 0.29 H new ATOM 215 N ASN A 16 5.499 -5.032 -6.022 1.00 0.17 N ATOM 216 CA ASN A 16 6.381 -5.826 -6.872 1.00 0.19 C ATOM 217 C ASN A 16 6.756 -5.080 -8.149 1.00 0.22 C ATOM 218 O ASN A 16 7.880 -5.186 -8.631 1.00 0.27 O ATOM 219 CB ASN A 16 5.756 -7.171 -7.199 1.00 0.23 C ATOM 220 CG ASN A 16 6.731 -8.114 -7.877 1.00 0.31 C ATOM 221 OD1 ASN A 16 6.792 -8.204 -9.096 1.00 0.64 O ATOM 222 ND2 ASN A 16 7.523 -8.787 -7.082 1.00 0.29 N ATOM 0 H ASN A 16 4.569 -5.427 -5.884 1.00 0.17 H new ATOM 0 HA ASN A 16 7.299 -6.002 -6.312 1.00 0.19 H new ATOM 0 HB2 ASN A 16 5.389 -7.631 -6.281 1.00 0.23 H new ATOM 0 HB3 ASN A 16 4.892 -7.019 -7.846 1.00 0.23 H new ATOM 0 HD21 ASN A 16 8.224 -9.416 -7.473 1.00 0.29 H new ATOM 0 HD22 ASN A 16 7.439 -8.683 -6.071 1.00 0.29 H new ATOM 229 N GLU A 17 5.837 -4.288 -8.650 1.00 0.23 N ATOM 230 CA GLU A 17 6.060 -3.529 -9.866 1.00 0.29 C ATOM 231 C GLU A 17 6.891 -2.247 -9.607 1.00 0.30 C ATOM 232 O GLU A 17 7.792 -1.916 -10.385 1.00 0.44 O ATOM 233 CB GLU A 17 4.716 -3.203 -10.535 1.00 0.38 C ATOM 234 CG GLU A 17 4.827 -2.436 -11.844 1.00 0.63 C ATOM 235 CD GLU A 17 3.496 -2.266 -12.528 1.00 1.21 C ATOM 236 OE1 GLU A 17 2.659 -1.473 -12.044 1.00 2.00 O ATOM 237 OE2 GLU A 17 3.259 -2.901 -13.570 1.00 1.48 O ATOM 0 H GLU A 17 4.917 -4.149 -8.231 1.00 0.23 H new ATOM 0 HA GLU A 17 6.648 -4.145 -10.546 1.00 0.29 H new ATOM 0 HB2 GLU A 17 4.182 -4.135 -10.720 1.00 0.38 H new ATOM 0 HB3 GLU A 17 4.111 -2.622 -9.839 1.00 0.38 H new ATOM 0 HG2 GLU A 17 5.260 -1.455 -11.651 1.00 0.63 H new ATOM 0 HG3 GLU A 17 5.511 -2.960 -12.512 1.00 0.63 H new ATOM 244 N ILE A 18 6.605 -1.546 -8.525 1.00 0.23 N ATOM 245 CA ILE A 18 7.296 -0.288 -8.233 1.00 0.25 C ATOM 246 C ILE A 18 8.542 -0.505 -7.338 1.00 0.25 C ATOM 247 O ILE A 18 9.637 -0.090 -7.688 1.00 0.28 O ATOM 248 CB ILE A 18 6.313 0.714 -7.563 1.00 0.25 C ATOM 249 CG1 ILE A 18 5.127 0.964 -8.491 1.00 0.27 C ATOM 250 CG2 ILE A 18 7.017 2.029 -7.290 1.00 0.28 C ATOM 251 CD1 ILE A 18 3.993 1.725 -7.872 1.00 0.28 C ATOM 0 H ILE A 18 5.906 -1.818 -7.834 1.00 0.23 H new ATOM 0 HA ILE A 18 7.646 0.126 -9.178 1.00 0.25 H new ATOM 0 HB ILE A 18 5.963 0.290 -6.622 1.00 0.25 H new ATOM 0 HG12 ILE A 18 5.478 1.511 -9.366 1.00 0.27 H new ATOM 0 HG13 ILE A 18 4.751 0.004 -8.844 1.00 0.27 H new ATOM 0 HG21 ILE A 18 6.321 2.724 -6.821 1.00 0.28 H new ATOM 0 HG22 ILE A 18 7.863 1.858 -6.624 1.00 0.28 H new ATOM 0 HG23 ILE A 18 7.375 2.452 -8.229 1.00 0.28 H new ATOM 0 HD11 ILE A 18 3.198 1.854 -8.606 1.00 0.28 H new ATOM 0 HD12 ILE A 18 3.609 1.172 -7.014 1.00 0.28 H new ATOM 0 HD13 ILE A 18 4.347 2.703 -7.545 1.00 0.28 H new ATOM 263 N ALA A 19 8.368 -1.165 -6.207 1.00 0.23 N ATOM 264 CA ALA A 19 9.468 -1.412 -5.270 1.00 0.26 C ATOM 265 C ALA A 19 10.371 -2.515 -5.800 1.00 0.26 C ATOM 266 O ALA A 19 11.587 -2.445 -5.686 1.00 0.34 O ATOM 267 CB ALA A 19 8.917 -1.838 -3.925 1.00 0.28 C ATOM 0 H ALA A 19 7.471 -1.545 -5.907 1.00 0.23 H new ATOM 0 HA ALA A 19 10.040 -0.491 -5.160 1.00 0.26 H new ATOM 0 HB1 ALA A 19 9.741 -2.019 -3.235 1.00 0.28 H new ATOM 0 HB2 ALA A 19 8.278 -1.050 -3.527 1.00 0.28 H new ATOM 0 HB3 ALA A 19 8.335 -2.752 -4.043 1.00 0.28 H new ATOM 273 N GLY A 20 9.749 -3.522 -6.392 1.00 0.23 N ATOM 274 CA GLY A 20 10.476 -4.663 -6.925 1.00 0.26 C ATOM 275 C GLY A 20 10.575 -5.773 -5.904 1.00 0.29 C ATOM 276 O GLY A 20 11.383 -6.702 -6.043 1.00 0.46 O ATOM 0 H GLY A 20 8.738 -3.572 -6.516 1.00 0.23 H new ATOM 0 HA2 GLY A 20 9.974 -5.032 -7.820 1.00 0.26 H new ATOM 0 HA3 GLY A 20 11.476 -4.352 -7.226 1.00 0.26 H new ATOM 280 N ILE A 21 9.742 -5.680 -4.895 1.00 0.27 N ATOM 281 CA ILE A 21 9.747 -6.607 -3.785 1.00 0.30 C ATOM 282 C ILE A 21 8.644 -7.645 -3.970 1.00 0.28 C ATOM 283 O ILE A 21 7.553 -7.299 -4.416 1.00 0.28 O ATOM 284 CB ILE A 21 9.541 -5.837 -2.437 1.00 0.32 C ATOM 285 CG1 ILE A 21 10.661 -4.804 -2.235 1.00 0.37 C ATOM 286 CG2 ILE A 21 9.443 -6.777 -1.233 1.00 0.36 C ATOM 287 CD1 ILE A 21 12.064 -5.389 -2.226 1.00 0.42 C ATOM 0 H ILE A 21 9.033 -4.951 -4.819 1.00 0.27 H new ATOM 0 HA ILE A 21 10.711 -7.115 -3.754 1.00 0.30 H new ATOM 0 HB ILE A 21 8.586 -5.317 -2.506 1.00 0.32 H new ATOM 0 HG12 ILE A 21 10.597 -4.058 -3.027 1.00 0.37 H new ATOM 0 HG13 ILE A 21 10.492 -4.283 -1.292 1.00 0.37 H new ATOM 0 HG21 ILE A 21 9.301 -6.191 -0.325 1.00 0.36 H new ATOM 0 HG22 ILE A 21 8.597 -7.452 -1.366 1.00 0.36 H new ATOM 0 HG23 ILE A 21 10.361 -7.358 -1.150 1.00 0.36 H new ATOM 0 HD11 ILE A 21 12.790 -4.590 -2.078 1.00 0.42 H new ATOM 0 HD12 ILE A 21 12.151 -6.113 -1.416 1.00 0.42 H new ATOM 0 HD13 ILE A 21 12.258 -5.884 -3.177 1.00 0.42 H new ATOM 299 N PRO A 22 8.963 -8.938 -3.725 1.00 0.31 N ATOM 300 CA PRO A 22 8.032 -10.057 -3.752 1.00 0.34 C ATOM 301 C PRO A 22 6.628 -9.740 -3.267 1.00 0.30 C ATOM 302 O PRO A 22 6.425 -9.248 -2.151 1.00 0.28 O ATOM 303 CB PRO A 22 8.692 -11.088 -2.814 1.00 0.39 C ATOM 304 CG PRO A 22 10.035 -10.521 -2.467 1.00 0.41 C ATOM 305 CD PRO A 22 10.299 -9.438 -3.463 1.00 0.36 C ATOM 0 HA PRO A 22 7.877 -10.392 -4.778 1.00 0.34 H new ATOM 0 HB2 PRO A 22 8.090 -11.244 -1.919 1.00 0.39 H new ATOM 0 HB3 PRO A 22 8.791 -12.056 -3.305 1.00 0.39 H new ATOM 0 HG2 PRO A 22 10.040 -10.126 -1.451 1.00 0.41 H new ATOM 0 HG3 PRO A 22 10.806 -11.290 -2.514 1.00 0.41 H new ATOM 0 HD2 PRO A 22 10.953 -8.664 -3.061 1.00 0.36 H new ATOM 0 HD3 PRO A 22 10.776 -9.821 -4.365 1.00 0.36 H new ATOM 313 N VAL A 23 5.667 -10.102 -4.110 1.00 0.31 N ATOM 314 CA VAL A 23 4.234 -9.955 -3.853 1.00 0.29 C ATOM 315 C VAL A 23 3.911 -10.770 -2.621 1.00 0.29 C ATOM 316 O VAL A 23 3.098 -10.410 -1.783 1.00 0.42 O ATOM 317 CB VAL A 23 3.431 -10.565 -5.055 1.00 0.36 C ATOM 318 CG1 VAL A 23 1.929 -10.513 -4.837 1.00 0.69 C ATOM 319 CG2 VAL A 23 3.791 -9.887 -6.356 1.00 0.41 C ATOM 0 H VAL A 23 5.867 -10.519 -5.019 1.00 0.31 H new ATOM 0 HA VAL A 23 3.975 -8.904 -3.723 1.00 0.29 H new ATOM 0 HB VAL A 23 3.719 -11.615 -5.113 1.00 0.36 H new ATOM 0 HG11 VAL A 23 1.421 -10.948 -5.698 1.00 0.69 H new ATOM 0 HG12 VAL A 23 1.672 -11.078 -3.941 1.00 0.69 H new ATOM 0 HG13 VAL A 23 1.615 -9.476 -4.715 1.00 0.69 H new ATOM 0 HG21 VAL A 23 3.218 -10.332 -7.169 1.00 0.41 H new ATOM 0 HG22 VAL A 23 3.559 -8.824 -6.289 1.00 0.41 H new ATOM 0 HG23 VAL A 23 4.856 -10.015 -6.550 1.00 0.41 H new ATOM 329 N GLU A 24 4.635 -11.831 -2.502 1.00 0.31 N ATOM 330 CA GLU A 24 4.410 -12.791 -1.492 1.00 0.36 C ATOM 331 C GLU A 24 5.238 -12.538 -0.241 1.00 0.35 C ATOM 332 O GLU A 24 5.235 -13.342 0.695 1.00 0.48 O ATOM 333 CB GLU A 24 4.588 -14.186 -2.038 1.00 0.55 C ATOM 334 CG GLU A 24 3.617 -14.486 -3.160 1.00 1.41 C ATOM 335 CD GLU A 24 3.782 -15.857 -3.708 1.00 1.82 C ATOM 336 OE1 GLU A 24 3.288 -16.822 -3.079 1.00 2.34 O ATOM 337 OE2 GLU A 24 4.384 -16.000 -4.772 1.00 2.01 O ATOM 0 H GLU A 24 5.415 -12.054 -3.121 1.00 0.31 H new ATOM 0 HA GLU A 24 3.373 -12.692 -1.170 1.00 0.36 H new ATOM 0 HB2 GLU A 24 5.609 -14.305 -2.401 1.00 0.55 H new ATOM 0 HB3 GLU A 24 4.448 -14.910 -1.235 1.00 0.55 H new ATOM 0 HG2 GLU A 24 2.597 -14.365 -2.795 1.00 1.41 H new ATOM 0 HG3 GLU A 24 3.757 -13.760 -3.961 1.00 1.41 H new ATOM 344 N ASP A 25 5.950 -11.437 -0.216 1.00 0.30 N ATOM 345 CA ASP A 25 6.614 -11.046 1.005 1.00 0.32 C ATOM 346 C ASP A 25 5.793 -9.956 1.633 1.00 0.29 C ATOM 347 O ASP A 25 5.934 -9.631 2.793 1.00 0.32 O ATOM 348 CB ASP A 25 8.052 -10.585 0.778 1.00 0.38 C ATOM 349 CG ASP A 25 8.802 -10.424 2.094 1.00 0.46 C ATOM 350 OD1 ASP A 25 8.993 -11.419 2.825 1.00 0.69 O ATOM 351 OD2 ASP A 25 9.234 -9.278 2.401 1.00 0.53 O ATOM 0 H ASP A 25 6.083 -10.808 -1.008 1.00 0.30 H new ATOM 0 HA ASP A 25 6.688 -11.911 1.664 1.00 0.32 H new ATOM 0 HB2 ASP A 25 8.571 -11.307 0.148 1.00 0.38 H new ATOM 0 HB3 ASP A 25 8.050 -9.637 0.241 1.00 0.38 H new ATOM 356 N VAL A 26 4.872 -9.447 0.844 1.00 0.27 N ATOM 357 CA VAL A 26 3.955 -8.410 1.244 1.00 0.27 C ATOM 358 C VAL A 26 2.812 -9.039 2.054 1.00 0.29 C ATOM 359 O VAL A 26 1.712 -9.311 1.561 1.00 0.37 O ATOM 360 CB VAL A 26 3.433 -7.626 0.001 1.00 0.29 C ATOM 361 CG1 VAL A 26 2.382 -6.607 0.377 1.00 0.40 C ATOM 362 CG2 VAL A 26 4.584 -6.913 -0.685 1.00 0.38 C ATOM 0 H VAL A 26 4.739 -9.754 -0.120 1.00 0.27 H new ATOM 0 HA VAL A 26 4.467 -7.685 1.877 1.00 0.27 H new ATOM 0 HB VAL A 26 2.982 -8.354 -0.673 1.00 0.29 H new ATOM 0 HG11 VAL A 26 2.046 -6.084 -0.518 1.00 0.40 H new ATOM 0 HG12 VAL A 26 1.535 -7.112 0.842 1.00 0.40 H new ATOM 0 HG13 VAL A 26 2.806 -5.889 1.079 1.00 0.40 H new ATOM 0 HG21 VAL A 26 4.210 -6.368 -1.552 1.00 0.38 H new ATOM 0 HG22 VAL A 26 5.046 -6.213 0.012 1.00 0.38 H new ATOM 0 HG23 VAL A 26 5.324 -7.645 -1.008 1.00 0.38 H new ATOM 372 N LYS A 27 3.172 -9.427 3.244 1.00 0.33 N ATOM 373 CA LYS A 27 2.297 -9.976 4.214 1.00 0.38 C ATOM 374 C LYS A 27 1.654 -8.830 4.932 1.00 0.43 C ATOM 375 O LYS A 27 2.123 -7.724 4.827 1.00 0.98 O ATOM 376 CB LYS A 27 3.120 -10.818 5.160 1.00 0.57 C ATOM 377 CG LYS A 27 3.894 -11.948 4.490 1.00 0.47 C ATOM 378 CD LYS A 27 2.966 -12.974 3.871 1.00 0.96 C ATOM 379 CE LYS A 27 3.746 -14.146 3.318 1.00 1.16 C ATOM 380 NZ LYS A 27 2.863 -15.169 2.728 1.00 1.67 N ATOM 0 H LYS A 27 4.136 -9.361 3.571 1.00 0.33 H new ATOM 0 HA LYS A 27 1.524 -10.604 3.770 1.00 0.38 H new ATOM 0 HB2 LYS A 27 3.825 -10.171 5.682 1.00 0.57 H new ATOM 0 HB3 LYS A 27 2.460 -11.245 5.915 1.00 0.57 H new ATOM 0 HG2 LYS A 27 4.546 -11.536 3.720 1.00 0.47 H new ATOM 0 HG3 LYS A 27 4.536 -12.434 5.224 1.00 0.47 H new ATOM 0 HD2 LYS A 27 2.256 -13.326 4.619 1.00 0.96 H new ATOM 0 HD3 LYS A 27 2.385 -12.510 3.074 1.00 0.96 H new ATOM 0 HE2 LYS A 27 4.446 -13.791 2.561 1.00 1.16 H new ATOM 0 HE3 LYS A 27 4.339 -14.595 4.115 1.00 1.16 H new ATOM 0 HZ1 LYS A 27 3.438 -15.954 2.361 1.00 1.67 H new ATOM 0 HZ2 LYS A 27 2.212 -15.527 3.456 1.00 1.67 H new ATOM 0 HZ3 LYS A 27 2.315 -14.748 1.950 1.00 1.67 H new ATOM 394 N LEU A 28 0.642 -9.091 5.706 1.00 0.37 N ATOM 395 CA LEU A 28 -0.180 -8.028 6.267 1.00 0.37 C ATOM 396 C LEU A 28 0.441 -7.378 7.506 1.00 0.41 C ATOM 397 O LEU A 28 -0.011 -6.336 7.977 1.00 0.55 O ATOM 398 CB LEU A 28 -1.606 -8.550 6.470 1.00 0.51 C ATOM 399 CG LEU A 28 -2.711 -7.532 6.732 1.00 0.47 C ATOM 400 CD1 LEU A 28 -4.007 -8.073 6.193 1.00 1.08 C ATOM 401 CD2 LEU A 28 -2.884 -7.240 8.218 1.00 0.99 C ATOM 0 H LEU A 28 0.355 -10.033 5.972 1.00 0.37 H new ATOM 0 HA LEU A 28 -0.230 -7.203 5.556 1.00 0.37 H new ATOM 0 HB2 LEU A 28 -1.882 -9.121 5.584 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -1.590 -9.248 7.307 1.00 0.51 H new ATOM 0 HG LEU A 28 -2.432 -6.602 6.237 1.00 0.47 H new ATOM 0 HD11 LEU A 28 -4.805 -7.353 6.375 1.00 1.08 H new ATOM 0 HD12 LEU A 28 -3.911 -8.246 5.121 1.00 1.08 H new ATOM 0 HD13 LEU A 28 -4.245 -9.012 6.692 1.00 1.08 H new ATOM 0 HD21 LEU A 28 -3.682 -6.510 8.355 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -3.141 -8.161 8.742 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -1.953 -6.840 8.621 1.00 0.99 H new ATOM 413 N ASP A 29 1.526 -7.897 7.928 1.00 0.41 N ATOM 414 CA ASP A 29 2.206 -7.402 9.079 1.00 0.51 C ATOM 415 C ASP A 29 3.499 -6.748 8.639 1.00 0.45 C ATOM 416 O ASP A 29 4.394 -6.497 9.429 1.00 0.63 O ATOM 417 CB ASP A 29 2.469 -8.546 10.059 1.00 0.66 C ATOM 418 CG ASP A 29 3.400 -9.633 9.532 1.00 1.43 C ATOM 419 OD1 ASP A 29 3.356 -9.946 8.318 1.00 2.11 O ATOM 420 OD2 ASP A 29 4.136 -10.256 10.339 1.00 1.81 O ATOM 0 H ASP A 29 1.983 -8.693 7.483 1.00 0.41 H new ATOM 0 HA ASP A 29 1.592 -6.660 9.590 1.00 0.51 H new ATOM 0 HB2 ASP A 29 2.895 -8.133 10.973 1.00 0.66 H new ATOM 0 HB3 ASP A 29 1.516 -9.002 10.329 1.00 0.66 H new ATOM 425 N LYS A 30 3.563 -6.432 7.365 1.00 0.31 N ATOM 426 CA LYS A 30 4.741 -5.828 6.768 1.00 0.30 C ATOM 427 C LYS A 30 4.618 -4.316 6.653 1.00 0.28 C ATOM 428 O LYS A 30 3.539 -3.773 6.370 1.00 0.35 O ATOM 429 CB LYS A 30 4.962 -6.386 5.370 1.00 0.33 C ATOM 430 CG LYS A 30 5.406 -7.835 5.298 1.00 0.37 C ATOM 431 CD LYS A 30 6.824 -8.032 5.798 1.00 0.38 C ATOM 432 CE LYS A 30 7.274 -9.468 5.590 1.00 0.48 C ATOM 433 NZ LYS A 30 8.655 -9.689 6.035 1.00 1.02 N ATOM 0 H LYS A 30 2.798 -6.586 6.708 1.00 0.31 H new ATOM 0 HA LYS A 30 5.579 -6.065 7.423 1.00 0.30 H new ATOM 0 HB2 LYS A 30 4.034 -6.282 4.807 1.00 0.33 H new ATOM 0 HB3 LYS A 30 5.710 -5.772 4.868 1.00 0.33 H new ATOM 0 HG2 LYS A 30 4.727 -8.450 5.889 1.00 0.37 H new ATOM 0 HG3 LYS A 30 5.336 -8.183 4.267 1.00 0.37 H new ATOM 0 HD2 LYS A 30 7.497 -7.355 5.272 1.00 0.38 H new ATOM 0 HD3 LYS A 30 6.880 -7.778 6.857 1.00 0.38 H new ATOM 0 HE2 LYS A 30 6.608 -10.138 6.134 1.00 0.48 H new ATOM 0 HE3 LYS A 30 7.190 -9.723 4.534 1.00 0.48 H new ATOM 0 HZ1 LYS A 30 8.917 -10.682 5.873 1.00 1.02 H new ATOM 0 HZ2 LYS A 30 9.296 -9.070 5.499 1.00 1.02 H new ATOM 0 HZ3 LYS A 30 8.732 -9.471 7.049 1.00 1.02 H new ATOM 447 N SER A 31 5.699 -3.642 6.882 1.00 0.26 N ATOM 448 CA SER A 31 5.771 -2.242 6.624 1.00 0.28 C ATOM 449 C SER A 31 6.525 -2.061 5.326 1.00 0.43 C ATOM 450 O SER A 31 7.654 -2.544 5.197 1.00 1.05 O ATOM 451 CB SER A 31 6.480 -1.500 7.765 1.00 0.28 C ATOM 452 OG SER A 31 6.551 -0.103 7.518 1.00 1.16 O ATOM 0 H SER A 31 6.558 -4.048 7.254 1.00 0.26 H new ATOM 0 HA SER A 31 4.767 -1.824 6.551 1.00 0.28 H new ATOM 0 HB2 SER A 31 5.949 -1.678 8.700 1.00 0.28 H new ATOM 0 HB3 SER A 31 7.487 -1.899 7.889 1.00 0.28 H new ATOM 0 HG SER A 31 5.645 0.266 7.464 1.00 1.16 H new ATOM 458 N PHE A 32 5.850 -1.487 4.347 1.00 0.26 N ATOM 459 CA PHE A 32 6.425 -1.129 3.038 1.00 0.25 C ATOM 460 C PHE A 32 7.902 -0.682 3.098 1.00 0.26 C ATOM 461 O PHE A 32 8.799 -1.485 2.861 1.00 0.32 O ATOM 462 CB PHE A 32 5.596 -0.043 2.371 1.00 0.32 C ATOM 463 CG PHE A 32 4.202 -0.444 2.034 1.00 0.26 C ATOM 464 CD1 PHE A 32 3.946 -1.241 0.939 1.00 0.33 C ATOM 465 CD2 PHE A 32 3.147 -0.025 2.810 1.00 0.26 C ATOM 466 CE1 PHE A 32 2.663 -1.621 0.629 1.00 0.36 C ATOM 467 CE2 PHE A 32 1.858 -0.397 2.508 1.00 0.28 C ATOM 468 CZ PHE A 32 1.612 -1.183 1.399 1.00 0.32 C ATOM 0 H PHE A 32 4.862 -1.246 4.430 1.00 0.26 H new ATOM 0 HA PHE A 32 6.400 -2.046 2.449 1.00 0.25 H new ATOM 0 HB2 PHE A 32 5.561 0.825 3.030 1.00 0.32 H new ATOM 0 HB3 PHE A 32 6.101 0.271 1.457 1.00 0.32 H new ATOM 0 HD1 PHE A 32 4.765 -1.571 0.317 1.00 0.33 H new ATOM 0 HD2 PHE A 32 3.333 0.604 3.668 1.00 0.26 H new ATOM 0 HE1 PHE A 32 2.480 -2.264 -0.219 1.00 0.36 H new ATOM 0 HE2 PHE A 32 1.040 -0.076 3.136 1.00 0.28 H new ATOM 0 HZ PHE A 32 0.599 -1.452 1.138 1.00 0.32 H new ATOM 478 N THR A 33 8.155 0.555 3.417 1.00 0.27 N ATOM 479 CA THR A 33 9.520 1.077 3.479 1.00 0.31 C ATOM 480 C THR A 33 10.296 0.741 4.760 1.00 0.33 C ATOM 481 O THR A 33 10.944 1.606 5.363 1.00 0.47 O ATOM 482 CB THR A 33 9.497 2.558 3.237 1.00 0.37 C ATOM 483 OG1 THR A 33 8.184 3.053 3.580 1.00 0.47 O ATOM 484 CG2 THR A 33 9.799 2.828 1.792 1.00 0.39 C ATOM 0 H THR A 33 7.434 1.240 3.643 1.00 0.27 H new ATOM 0 HA THR A 33 10.073 0.564 2.692 1.00 0.31 H new ATOM 0 HB THR A 33 10.247 3.061 3.848 1.00 0.37 H new ATOM 0 HG1 THR A 33 8.150 4.021 3.430 1.00 0.47 H new ATOM 0 HG21 THR A 33 9.783 3.903 1.612 1.00 0.39 H new ATOM 0 HG22 THR A 33 10.785 2.433 1.546 1.00 0.39 H new ATOM 0 HG23 THR A 33 9.048 2.344 1.167 1.00 0.39 H new ATOM 492 N ASP A 34 10.283 -0.519 5.127 1.00 0.34 N ATOM 493 CA ASP A 34 11.019 -0.988 6.285 1.00 0.39 C ATOM 494 C ASP A 34 11.203 -2.487 6.199 1.00 0.42 C ATOM 495 O ASP A 34 12.307 -2.976 6.028 1.00 0.57 O ATOM 496 CB ASP A 34 10.284 -0.615 7.570 1.00 0.43 C ATOM 497 CG ASP A 34 11.007 -1.055 8.831 1.00 0.59 C ATOM 498 OD1 ASP A 34 11.881 -0.332 9.320 1.00 0.72 O ATOM 499 OD2 ASP A 34 10.737 -2.169 9.326 1.00 0.73 O ATOM 0 H ASP A 34 9.765 -1.248 4.636 1.00 0.34 H new ATOM 0 HA ASP A 34 11.999 -0.510 6.300 1.00 0.39 H new ATOM 0 HB2 ASP A 34 10.145 0.466 7.599 1.00 0.43 H new ATOM 0 HB3 ASP A 34 9.291 -1.064 7.555 1.00 0.43 H new ATOM 504 N ASP A 35 10.102 -3.198 6.252 1.00 0.36 N ATOM 505 CA ASP A 35 10.097 -4.658 6.198 1.00 0.43 C ATOM 506 C ASP A 35 10.293 -5.137 4.785 1.00 0.44 C ATOM 507 O ASP A 35 11.074 -6.042 4.522 1.00 0.58 O ATOM 508 CB ASP A 35 8.774 -5.230 6.735 1.00 0.48 C ATOM 509 CG ASP A 35 8.598 -5.093 8.216 1.00 0.95 C ATOM 510 OD1 ASP A 35 9.302 -5.773 8.974 1.00 1.34 O ATOM 511 OD2 ASP A 35 7.697 -4.350 8.641 1.00 1.46 O ATOM 0 H ASP A 35 9.173 -2.786 6.334 1.00 0.36 H new ATOM 0 HA ASP A 35 10.919 -5.008 6.823 1.00 0.43 H new ATOM 0 HB2 ASP A 35 7.946 -4.728 6.235 1.00 0.48 H new ATOM 0 HB3 ASP A 35 8.714 -6.286 6.470 1.00 0.48 H new ATOM 516 N LEU A 36 9.564 -4.536 3.878 1.00 0.36 N ATOM 517 CA LEU A 36 9.638 -4.904 2.475 1.00 0.39 C ATOM 518 C LEU A 36 10.839 -4.247 1.833 1.00 0.46 C ATOM 519 O LEU A 36 11.617 -4.897 1.136 1.00 0.58 O ATOM 520 CB LEU A 36 8.364 -4.459 1.754 1.00 0.35 C ATOM 521 CG LEU A 36 7.062 -5.035 2.293 1.00 0.33 C ATOM 522 CD1 LEU A 36 5.877 -4.430 1.570 1.00 0.35 C ATOM 523 CD2 LEU A 36 7.061 -6.542 2.146 1.00 0.34 C ATOM 0 H LEU A 36 8.906 -3.784 4.082 1.00 0.36 H new ATOM 0 HA LEU A 36 9.737 -5.987 2.397 1.00 0.39 H new ATOM 0 HB2 LEU A 36 8.304 -3.372 1.799 1.00 0.35 H new ATOM 0 HB3 LEU A 36 8.451 -4.730 0.702 1.00 0.35 H new ATOM 0 HG LEU A 36 6.980 -4.787 3.351 1.00 0.33 H new ATOM 0 HD11 LEU A 36 4.954 -4.852 1.967 1.00 0.35 H new ATOM 0 HD12 LEU A 36 5.874 -3.350 1.716 1.00 0.35 H new ATOM 0 HD13 LEU A 36 5.949 -4.652 0.505 1.00 0.35 H new ATOM 0 HD21 LEU A 36 6.126 -6.945 2.534 1.00 0.34 H new ATOM 0 HD22 LEU A 36 7.160 -6.805 1.093 1.00 0.34 H new ATOM 0 HD23 LEU A 36 7.897 -6.963 2.705 1.00 0.34 H new ATOM 535 N ASP A 37 10.960 -2.958 2.114 1.00 0.41 N ATOM 536 CA ASP A 37 11.984 -2.053 1.605 1.00 0.52 C ATOM 537 C ASP A 37 11.651 -1.636 0.197 1.00 0.63 C ATOM 538 O ASP A 37 11.987 -2.294 -0.775 1.00 0.85 O ATOM 539 CB ASP A 37 13.429 -2.567 1.735 1.00 0.75 C ATOM 540 CG ASP A 37 14.440 -1.519 1.312 1.00 0.91 C ATOM 541 OD1 ASP A 37 14.703 -0.560 2.079 1.00 1.02 O ATOM 542 OD2 ASP A 37 15.002 -1.643 0.209 1.00 1.14 O ATOM 0 H ASP A 37 10.308 -2.486 2.741 1.00 0.41 H new ATOM 0 HA ASP A 37 11.964 -1.177 2.253 1.00 0.52 H new ATOM 0 HB2 ASP A 37 13.619 -2.859 2.768 1.00 0.75 H new ATOM 0 HB3 ASP A 37 13.554 -3.460 1.123 1.00 0.75 H new ATOM 547 N VAL A 38 10.926 -0.564 0.111 1.00 0.56 N ATOM 548 CA VAL A 38 10.466 -0.043 -1.140 1.00 0.80 C ATOM 549 C VAL A 38 11.475 0.978 -1.654 1.00 0.70 C ATOM 550 O VAL A 38 12.456 0.616 -2.299 1.00 0.96 O ATOM 551 CB VAL A 38 9.012 0.563 -0.993 1.00 1.06 C ATOM 552 CG1 VAL A 38 8.495 1.174 -2.297 1.00 0.89 C ATOM 553 CG2 VAL A 38 8.047 -0.516 -0.521 1.00 1.79 C ATOM 0 H VAL A 38 10.632 -0.017 0.920 1.00 0.56 H new ATOM 0 HA VAL A 38 10.391 -0.845 -1.874 1.00 0.80 H new ATOM 0 HB VAL A 38 9.073 1.365 -0.257 1.00 1.06 H new ATOM 0 HG11 VAL A 38 7.494 1.575 -2.139 1.00 0.89 H new ATOM 0 HG12 VAL A 38 9.162 1.977 -2.612 1.00 0.89 H new ATOM 0 HG13 VAL A 38 8.461 0.406 -3.070 1.00 0.89 H new ATOM 0 HG21 VAL A 38 7.048 -0.092 -0.422 1.00 1.79 H new ATOM 0 HG22 VAL A 38 8.026 -1.328 -1.247 1.00 1.79 H new ATOM 0 HG23 VAL A 38 8.375 -0.901 0.444 1.00 1.79 H new ATOM 563 N ASP A 39 11.252 2.207 -1.315 1.00 0.50 N ATOM 564 CA ASP A 39 12.055 3.360 -1.697 1.00 0.50 C ATOM 565 C ASP A 39 11.238 4.521 -1.228 1.00 0.53 C ATOM 566 O ASP A 39 10.078 4.330 -0.849 1.00 0.78 O ATOM 567 CB ASP A 39 12.189 3.475 -3.219 1.00 0.56 C ATOM 568 CG ASP A 39 13.253 4.434 -3.708 1.00 0.66 C ATOM 569 OD1 ASP A 39 13.068 5.653 -3.598 1.00 0.69 O ATOM 570 OD2 ASP A 39 14.320 3.973 -4.164 1.00 0.79 O ATOM 0 H ASP A 39 10.459 2.465 -0.728 1.00 0.50 H new ATOM 0 HA ASP A 39 13.061 3.301 -1.282 1.00 0.50 H new ATOM 0 HB2 ASP A 39 12.403 2.486 -3.623 1.00 0.56 H new ATOM 0 HB3 ASP A 39 11.228 3.786 -3.629 1.00 0.56 H new ATOM 575 N SER A 40 11.738 5.680 -1.346 1.00 0.59 N ATOM 576 CA SER A 40 11.058 6.823 -0.847 1.00 0.68 C ATOM 577 C SER A 40 10.266 7.446 -1.987 1.00 0.64 C ATOM 578 O SER A 40 9.153 7.931 -1.810 1.00 0.71 O ATOM 579 CB SER A 40 12.036 7.825 -0.225 1.00 0.90 C ATOM 580 OG SER A 40 11.280 8.800 0.540 1.00 1.23 O ATOM 0 H SER A 40 12.634 5.877 -1.792 1.00 0.59 H new ATOM 0 HA SER A 40 10.375 6.526 -0.051 1.00 0.68 H new ATOM 0 HB2 SER A 40 12.747 7.308 0.419 1.00 0.90 H new ATOM 0 HB3 SER A 40 12.614 8.322 -1.004 1.00 0.90 H new ATOM 0 HG SER A 40 11.895 9.447 0.945 1.00 1.23 H new ATOM 585 N LEU A 41 10.798 7.320 -3.173 1.00 0.60 N ATOM 586 CA LEU A 41 10.163 7.889 -4.344 1.00 0.64 C ATOM 587 C LEU A 41 9.123 6.931 -4.841 1.00 0.54 C ATOM 588 O LEU A 41 8.028 7.323 -5.241 1.00 0.60 O ATOM 589 CB LEU A 41 11.190 8.164 -5.440 1.00 0.75 C ATOM 590 CG LEU A 41 12.315 9.129 -5.078 1.00 0.89 C ATOM 591 CD1 LEU A 41 13.246 9.319 -6.259 1.00 1.02 C ATOM 592 CD2 LEU A 41 11.750 10.467 -4.613 1.00 1.02 C ATOM 0 H LEU A 41 11.672 6.828 -3.360 1.00 0.60 H new ATOM 0 HA LEU A 41 9.698 8.838 -4.076 1.00 0.64 H new ATOM 0 HB2 LEU A 41 11.635 7.215 -5.739 1.00 0.75 H new ATOM 0 HB3 LEU A 41 10.666 8.559 -6.310 1.00 0.75 H new ATOM 0 HG LEU A 41 12.886 8.700 -4.255 1.00 0.89 H new ATOM 0 HD11 LEU A 41 14.044 10.010 -5.986 1.00 1.02 H new ATOM 0 HD12 LEU A 41 13.678 8.359 -6.540 1.00 1.02 H new ATOM 0 HD13 LEU A 41 12.687 9.725 -7.102 1.00 1.02 H new ATOM 0 HD21 LEU A 41 12.569 11.140 -4.360 1.00 1.02 H new ATOM 0 HD22 LEU A 41 11.153 10.907 -5.412 1.00 1.02 H new ATOM 0 HD23 LEU A 41 11.124 10.312 -3.735 1.00 1.02 H new ATOM 604 N SER A 42 9.454 5.666 -4.732 1.00 0.43 N ATOM 605 CA SER A 42 8.607 4.601 -5.171 1.00 0.38 C ATOM 606 C SER A 42 7.407 4.477 -4.257 1.00 0.30 C ATOM 607 O SER A 42 6.348 4.061 -4.687 1.00 0.33 O ATOM 608 CB SER A 42 9.396 3.308 -5.181 1.00 0.39 C ATOM 609 OG SER A 42 10.577 3.460 -5.938 1.00 1.02 O ATOM 0 H SER A 42 10.336 5.351 -4.328 1.00 0.43 H new ATOM 0 HA SER A 42 8.250 4.813 -6.179 1.00 0.38 H new ATOM 0 HB2 SER A 42 9.645 3.018 -4.160 1.00 0.39 H new ATOM 0 HB3 SER A 42 8.788 2.506 -5.600 1.00 0.39 H new ATOM 0 HG SER A 42 11.078 2.618 -5.935 1.00 1.02 H new ATOM 615 N MET A 43 7.584 4.871 -2.999 1.00 0.26 N ATOM 616 CA MET A 43 6.516 4.842 -2.016 1.00 0.26 C ATOM 617 C MET A 43 5.330 5.646 -2.496 1.00 0.25 C ATOM 618 O MET A 43 4.207 5.163 -2.516 1.00 0.26 O ATOM 619 CB MET A 43 7.004 5.429 -0.712 1.00 0.35 C ATOM 620 CG MET A 43 5.931 5.505 0.358 1.00 0.48 C ATOM 621 SD MET A 43 5.094 3.934 0.578 1.00 0.55 S ATOM 622 CE MET A 43 6.496 2.868 0.771 1.00 0.52 C ATOM 0 H MET A 43 8.472 5.218 -2.637 1.00 0.26 H new ATOM 0 HA MET A 43 6.214 3.805 -1.871 1.00 0.26 H new ATOM 0 HB2 MET A 43 7.834 4.828 -0.341 1.00 0.35 H new ATOM 0 HB3 MET A 43 7.393 6.430 -0.897 1.00 0.35 H new ATOM 0 HG2 MET A 43 6.381 5.812 1.302 1.00 0.48 H new ATOM 0 HG3 MET A 43 5.203 6.270 0.088 1.00 0.48 H new ATOM 0 HE1 MET A 43 6.461 2.081 0.018 1.00 0.52 H new ATOM 0 HE2 MET A 43 7.412 3.446 0.649 1.00 0.52 H new ATOM 0 HE3 MET A 43 6.479 2.420 1.765 1.00 0.52 H new ATOM 632 N VAL A 44 5.618 6.853 -2.948 1.00 0.29 N ATOM 633 CA VAL A 44 4.609 7.770 -3.425 1.00 0.33 C ATOM 634 C VAL A 44 3.889 7.179 -4.635 1.00 0.26 C ATOM 635 O VAL A 44 2.679 7.345 -4.789 1.00 0.28 O ATOM 636 CB VAL A 44 5.233 9.147 -3.794 1.00 0.47 C ATOM 637 CG1 VAL A 44 4.164 10.154 -4.208 1.00 0.55 C ATOM 638 CG2 VAL A 44 6.060 9.690 -2.636 1.00 0.56 C ATOM 0 H VAL A 44 6.567 7.224 -2.993 1.00 0.29 H new ATOM 0 HA VAL A 44 3.888 7.927 -2.623 1.00 0.33 H new ATOM 0 HB VAL A 44 5.891 8.992 -4.649 1.00 0.47 H new ATOM 0 HG11 VAL A 44 4.636 11.104 -4.459 1.00 0.55 H new ATOM 0 HG12 VAL A 44 3.625 9.776 -5.077 1.00 0.55 H new ATOM 0 HG13 VAL A 44 3.465 10.302 -3.385 1.00 0.55 H new ATOM 0 HG21 VAL A 44 6.487 10.653 -2.914 1.00 0.56 H new ATOM 0 HG22 VAL A 44 5.422 9.815 -1.761 1.00 0.56 H new ATOM 0 HG23 VAL A 44 6.863 8.991 -2.403 1.00 0.56 H new ATOM 648 N GLU A 45 4.617 6.409 -5.441 1.00 0.24 N ATOM 649 CA GLU A 45 4.050 5.837 -6.616 1.00 0.22 C ATOM 650 C GLU A 45 3.134 4.697 -6.226 1.00 0.19 C ATOM 651 O GLU A 45 2.110 4.491 -6.853 1.00 0.21 O ATOM 652 CB GLU A 45 5.141 5.373 -7.582 1.00 0.29 C ATOM 653 CG GLU A 45 6.155 6.457 -7.934 1.00 0.47 C ATOM 654 CD GLU A 45 5.511 7.729 -8.436 1.00 1.18 C ATOM 655 OE1 GLU A 45 5.197 7.830 -9.645 1.00 1.25 O ATOM 656 OE2 GLU A 45 5.297 8.651 -7.635 1.00 2.08 O ATOM 0 H GLU A 45 5.598 6.179 -5.285 1.00 0.24 H new ATOM 0 HA GLU A 45 3.465 6.594 -7.137 1.00 0.22 H new ATOM 0 HB2 GLU A 45 5.667 4.526 -7.141 1.00 0.29 H new ATOM 0 HB3 GLU A 45 4.673 5.015 -8.499 1.00 0.29 H new ATOM 0 HG2 GLU A 45 6.756 6.684 -7.054 1.00 0.47 H new ATOM 0 HG3 GLU A 45 6.836 6.076 -8.695 1.00 0.47 H new ATOM 663 N VAL A 46 3.508 3.973 -5.174 1.00 0.20 N ATOM 664 CA VAL A 46 2.683 2.895 -4.633 1.00 0.22 C ATOM 665 C VAL A 46 1.373 3.497 -4.110 1.00 0.25 C ATOM 666 O VAL A 46 0.292 2.984 -4.397 1.00 0.31 O ATOM 667 CB VAL A 46 3.425 2.112 -3.489 1.00 0.27 C ATOM 668 CG1 VAL A 46 2.554 1.005 -2.918 1.00 0.52 C ATOM 669 CG2 VAL A 46 4.723 1.509 -4.003 1.00 0.49 C ATOM 0 H VAL A 46 4.386 4.115 -4.675 1.00 0.20 H new ATOM 0 HA VAL A 46 2.476 2.177 -5.426 1.00 0.22 H new ATOM 0 HB VAL A 46 3.644 2.830 -2.699 1.00 0.27 H new ATOM 0 HG11 VAL A 46 3.098 0.484 -2.130 1.00 0.52 H new ATOM 0 HG12 VAL A 46 1.642 1.436 -2.506 1.00 0.52 H new ATOM 0 HG13 VAL A 46 2.297 0.300 -3.708 1.00 0.52 H new ATOM 0 HG21 VAL A 46 5.220 0.972 -3.195 1.00 0.49 H new ATOM 0 HG22 VAL A 46 4.506 0.818 -4.818 1.00 0.49 H new ATOM 0 HG23 VAL A 46 5.375 2.304 -4.365 1.00 0.49 H new ATOM 679 N VAL A 47 1.496 4.598 -3.359 1.00 0.25 N ATOM 680 CA VAL A 47 0.342 5.350 -2.841 1.00 0.28 C ATOM 681 C VAL A 47 -0.597 5.715 -4.007 1.00 0.27 C ATOM 682 O VAL A 47 -1.752 5.291 -4.035 1.00 0.30 O ATOM 683 CB VAL A 47 0.812 6.645 -2.107 1.00 0.31 C ATOM 684 CG1 VAL A 47 -0.371 7.448 -1.590 1.00 0.38 C ATOM 685 CG2 VAL A 47 1.739 6.295 -0.955 1.00 0.32 C ATOM 0 H VAL A 47 2.397 4.994 -3.092 1.00 0.25 H new ATOM 0 HA VAL A 47 -0.192 4.726 -2.124 1.00 0.28 H new ATOM 0 HB VAL A 47 1.352 7.257 -2.830 1.00 0.31 H new ATOM 0 HG11 VAL A 47 -0.010 8.343 -1.084 1.00 0.38 H new ATOM 0 HG12 VAL A 47 -1.009 7.736 -2.426 1.00 0.38 H new ATOM 0 HG13 VAL A 47 -0.944 6.841 -0.889 1.00 0.38 H new ATOM 0 HG21 VAL A 47 2.058 7.209 -0.454 1.00 0.32 H new ATOM 0 HG22 VAL A 47 1.213 5.657 -0.245 1.00 0.32 H new ATOM 0 HG23 VAL A 47 2.613 5.768 -1.338 1.00 0.32 H new ATOM 695 N VAL A 48 -0.081 6.496 -4.949 1.00 0.25 N ATOM 696 CA VAL A 48 -0.808 6.861 -6.184 1.00 0.28 C ATOM 697 C VAL A 48 -1.420 5.616 -6.895 1.00 0.28 C ATOM 698 O VAL A 48 -2.577 5.637 -7.320 1.00 0.31 O ATOM 699 CB VAL A 48 0.140 7.618 -7.164 1.00 0.35 C ATOM 700 CG1 VAL A 48 -0.525 7.853 -8.512 1.00 0.56 C ATOM 701 CG2 VAL A 48 0.560 8.949 -6.562 1.00 0.58 C ATOM 0 H VAL A 48 0.854 6.900 -4.889 1.00 0.25 H new ATOM 0 HA VAL A 48 -1.631 7.513 -5.894 1.00 0.28 H new ATOM 0 HB VAL A 48 1.020 6.994 -7.322 1.00 0.35 H new ATOM 0 HG11 VAL A 48 0.164 8.383 -9.170 1.00 0.56 H new ATOM 0 HG12 VAL A 48 -0.790 6.895 -8.959 1.00 0.56 H new ATOM 0 HG13 VAL A 48 -1.426 8.450 -8.374 1.00 0.56 H new ATOM 0 HG21 VAL A 48 1.222 9.469 -7.255 1.00 0.58 H new ATOM 0 HG22 VAL A 48 -0.324 9.560 -6.377 1.00 0.58 H new ATOM 0 HG23 VAL A 48 1.084 8.774 -5.622 1.00 0.58 H new ATOM 711 N ALA A 49 -0.649 4.544 -7.006 1.00 0.29 N ATOM 712 CA ALA A 49 -1.110 3.332 -7.679 1.00 0.34 C ATOM 713 C ALA A 49 -2.259 2.664 -6.930 1.00 0.36 C ATOM 714 O ALA A 49 -3.103 2.026 -7.539 1.00 0.42 O ATOM 715 CB ALA A 49 0.025 2.355 -7.896 1.00 0.38 C ATOM 0 H ALA A 49 0.301 4.486 -6.639 1.00 0.29 H new ATOM 0 HA ALA A 49 -1.487 3.639 -8.655 1.00 0.34 H new ATOM 0 HB1 ALA A 49 -0.352 1.465 -8.399 1.00 0.38 H new ATOM 0 HB2 ALA A 49 0.794 2.821 -8.512 1.00 0.38 H new ATOM 0 HB3 ALA A 49 0.453 2.074 -6.933 1.00 0.38 H new ATOM 721 N ALA A 50 -2.300 2.825 -5.614 1.00 0.34 N ATOM 722 CA ALA A 50 -3.387 2.279 -4.813 1.00 0.37 C ATOM 723 C ALA A 50 -4.686 2.970 -5.176 1.00 0.36 C ATOM 724 O ALA A 50 -5.742 2.328 -5.272 1.00 0.38 O ATOM 725 CB ALA A 50 -3.103 2.427 -3.332 1.00 0.38 C ATOM 0 H ALA A 50 -1.593 3.329 -5.079 1.00 0.34 H new ATOM 0 HA ALA A 50 -3.475 1.214 -5.029 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.932 2.011 -2.759 1.00 0.38 H new ATOM 0 HB2 ALA A 50 -2.185 1.894 -3.082 1.00 0.38 H new ATOM 0 HB3 ALA A 50 -2.987 3.483 -3.087 1.00 0.38 H new ATOM 731 N GLU A 51 -4.594 4.268 -5.439 1.00 0.36 N ATOM 732 CA GLU A 51 -5.735 5.061 -5.843 1.00 0.39 C ATOM 733 C GLU A 51 -6.241 4.571 -7.174 1.00 0.42 C ATOM 734 O GLU A 51 -7.438 4.480 -7.417 1.00 0.53 O ATOM 735 CB GLU A 51 -5.339 6.515 -6.019 1.00 0.37 C ATOM 736 CG GLU A 51 -4.665 7.158 -4.842 1.00 0.47 C ATOM 737 CD GLU A 51 -4.377 8.600 -5.124 1.00 0.94 C ATOM 738 OE1 GLU A 51 -3.338 8.912 -5.742 1.00 1.36 O ATOM 739 OE2 GLU A 51 -5.198 9.450 -4.760 1.00 1.11 O ATOM 0 H GLU A 51 -3.723 4.795 -5.376 1.00 0.36 H new ATOM 0 HA GLU A 51 -6.499 4.970 -5.071 1.00 0.39 H new ATOM 0 HB2 GLU A 51 -4.673 6.589 -6.879 1.00 0.37 H new ATOM 0 HB3 GLU A 51 -6.234 7.089 -6.259 1.00 0.37 H new ATOM 0 HG2 GLU A 51 -5.301 7.074 -3.961 1.00 0.47 H new ATOM 0 HG3 GLU A 51 -3.737 6.633 -4.616 1.00 0.47 H new ATOM 746 N GLU A 52 -5.314 4.256 -8.026 1.00 0.40 N ATOM 747 CA GLU A 52 -5.596 3.844 -9.370 1.00 0.48 C ATOM 748 C GLU A 52 -6.097 2.394 -9.414 1.00 0.43 C ATOM 749 O GLU A 52 -6.856 2.015 -10.296 1.00 0.55 O ATOM 750 CB GLU A 52 -4.326 4.013 -10.199 1.00 0.61 C ATOM 751 CG GLU A 52 -4.511 3.820 -11.683 1.00 0.77 C ATOM 752 CD GLU A 52 -5.540 4.767 -12.247 1.00 1.23 C ATOM 753 OE1 GLU A 52 -5.298 5.995 -12.262 1.00 1.49 O ATOM 754 OE2 GLU A 52 -6.620 4.306 -12.665 1.00 2.09 O ATOM 0 H GLU A 52 -4.319 4.278 -7.803 1.00 0.40 H new ATOM 0 HA GLU A 52 -6.392 4.463 -9.784 1.00 0.48 H new ATOM 0 HB2 GLU A 52 -3.924 5.011 -10.024 1.00 0.61 H new ATOM 0 HB3 GLU A 52 -3.580 3.302 -9.844 1.00 0.61 H new ATOM 0 HG2 GLU A 52 -3.559 3.973 -12.191 1.00 0.77 H new ATOM 0 HG3 GLU A 52 -4.816 2.792 -11.881 1.00 0.77 H new ATOM 761 N ARG A 53 -5.689 1.602 -8.451 1.00 0.34 N ATOM 762 CA ARG A 53 -6.045 0.201 -8.425 1.00 0.34 C ATOM 763 C ARG A 53 -7.372 -0.008 -7.706 1.00 0.31 C ATOM 764 O ARG A 53 -8.243 -0.709 -8.193 1.00 0.44 O ATOM 765 CB ARG A 53 -4.951 -0.616 -7.710 1.00 0.40 C ATOM 766 CG ARG A 53 -5.113 -2.141 -7.790 1.00 0.53 C ATOM 767 CD ARG A 53 -4.646 -2.719 -9.133 1.00 0.70 C ATOM 768 NE ARG A 53 -5.369 -2.195 -10.305 1.00 1.27 N ATOM 769 CZ ARG A 53 -4.830 -2.043 -11.528 1.00 1.88 C ATOM 770 NH1 ARG A 53 -3.563 -2.394 -11.762 1.00 2.23 N ATOM 771 NH2 ARG A 53 -5.576 -1.555 -12.510 1.00 2.75 N ATOM 0 H ARG A 53 -5.107 1.905 -7.670 1.00 0.34 H new ATOM 0 HA ARG A 53 -6.141 -0.138 -9.456 1.00 0.34 H new ATOM 0 HB2 ARG A 53 -3.984 -0.347 -8.135 1.00 0.40 H new ATOM 0 HB3 ARG A 53 -4.930 -0.324 -6.660 1.00 0.40 H new ATOM 0 HG2 ARG A 53 -4.546 -2.605 -6.983 1.00 0.53 H new ATOM 0 HG3 ARG A 53 -6.160 -2.399 -7.633 1.00 0.53 H new ATOM 0 HD2 ARG A 53 -3.583 -2.511 -9.254 1.00 0.70 H new ATOM 0 HD3 ARG A 53 -4.758 -3.803 -9.107 1.00 0.70 H new ATOM 0 HE ARG A 53 -6.346 -1.929 -10.180 1.00 1.27 H new ATOM 0 HH11 ARG A 53 -2.994 -2.782 -11.010 1.00 2.23 H new ATOM 0 HH12 ARG A 53 -3.164 -2.274 -12.693 1.00 2.23 H new ATOM 0 HH21 ARG A 53 -6.548 -1.299 -12.334 1.00 2.75 H new ATOM 0 HH22 ARG A 53 -5.178 -1.435 -13.442 1.00 2.75 H new ATOM 785 N PHE A 54 -7.516 0.610 -6.552 1.00 0.25 N ATOM 786 CA PHE A 54 -8.681 0.370 -5.702 1.00 0.31 C ATOM 787 C PHE A 54 -9.769 1.429 -5.891 1.00 0.32 C ATOM 788 O PHE A 54 -10.879 1.299 -5.347 1.00 0.36 O ATOM 789 CB PHE A 54 -8.253 0.324 -4.241 1.00 0.38 C ATOM 790 CG PHE A 54 -7.156 -0.660 -3.937 1.00 0.38 C ATOM 791 CD1 PHE A 54 -7.208 -1.961 -4.411 1.00 0.69 C ATOM 792 CD2 PHE A 54 -6.074 -0.278 -3.168 1.00 0.62 C ATOM 793 CE1 PHE A 54 -6.202 -2.851 -4.126 1.00 0.73 C ATOM 794 CE2 PHE A 54 -5.067 -1.167 -2.875 1.00 0.63 C ATOM 795 CZ PHE A 54 -5.133 -2.451 -3.356 1.00 0.46 C ATOM 0 H PHE A 54 -6.847 1.282 -6.175 1.00 0.25 H new ATOM 0 HA PHE A 54 -9.107 -0.589 -5.997 1.00 0.31 H new ATOM 0 HB2 PHE A 54 -7.923 1.319 -3.942 1.00 0.38 H new ATOM 0 HB3 PHE A 54 -9.122 0.079 -3.630 1.00 0.38 H new ATOM 0 HD1 PHE A 54 -8.048 -2.278 -5.011 1.00 0.69 H new ATOM 0 HD2 PHE A 54 -6.018 0.733 -2.792 1.00 0.62 H new ATOM 0 HE1 PHE A 54 -6.249 -3.861 -4.505 1.00 0.73 H new ATOM 0 HE2 PHE A 54 -4.228 -0.857 -2.269 1.00 0.63 H new ATOM 0 HZ PHE A 54 -4.342 -3.151 -3.129 1.00 0.46 H new ATOM 805 N ASP A 55 -9.420 2.489 -6.626 1.00 0.38 N ATOM 806 CA ASP A 55 -10.320 3.626 -6.974 1.00 0.45 C ATOM 807 C ASP A 55 -10.582 4.545 -5.757 1.00 0.50 C ATOM 808 O ASP A 55 -11.375 5.497 -5.808 1.00 0.89 O ATOM 809 CB ASP A 55 -11.632 3.139 -7.637 1.00 0.51 C ATOM 810 CG ASP A 55 -12.423 4.258 -8.277 1.00 1.10 C ATOM 811 OD1 ASP A 55 -11.940 4.844 -9.274 1.00 1.24 O ATOM 812 OD2 ASP A 55 -13.516 4.579 -7.810 1.00 2.02 O ATOM 0 H ASP A 55 -8.482 2.596 -7.012 1.00 0.38 H new ATOM 0 HA ASP A 55 -9.802 4.232 -7.717 1.00 0.45 H new ATOM 0 HB2 ASP A 55 -11.394 2.391 -8.393 1.00 0.51 H new ATOM 0 HB3 ASP A 55 -12.251 2.647 -6.886 1.00 0.51 H new ATOM 817 N VAL A 56 -9.861 4.294 -4.700 1.00 0.40 N ATOM 818 CA VAL A 56 -9.969 5.067 -3.484 1.00 0.48 C ATOM 819 C VAL A 56 -8.850 6.109 -3.430 1.00 0.67 C ATOM 820 O VAL A 56 -7.694 5.804 -3.698 1.00 1.61 O ATOM 821 CB VAL A 56 -9.929 4.148 -2.224 1.00 0.50 C ATOM 822 CG1 VAL A 56 -8.685 3.289 -2.182 1.00 1.07 C ATOM 823 CG2 VAL A 56 -10.046 4.963 -0.960 1.00 1.21 C ATOM 0 H VAL A 56 -9.174 3.541 -4.653 1.00 0.40 H new ATOM 0 HA VAL A 56 -10.931 5.579 -3.486 1.00 0.48 H new ATOM 0 HB VAL A 56 -10.787 3.479 -2.293 1.00 0.50 H new ATOM 0 HG11 VAL A 56 -8.702 2.667 -1.287 1.00 1.07 H new ATOM 0 HG12 VAL A 56 -8.653 2.652 -3.066 1.00 1.07 H new ATOM 0 HG13 VAL A 56 -7.802 3.928 -2.163 1.00 1.07 H new ATOM 0 HG21 VAL A 56 -10.016 4.300 -0.095 1.00 1.21 H new ATOM 0 HG22 VAL A 56 -9.218 5.670 -0.905 1.00 1.21 H new ATOM 0 HG23 VAL A 56 -10.989 5.509 -0.965 1.00 1.21 H new ATOM 833 N LYS A 57 -9.215 7.326 -3.143 1.00 0.51 N ATOM 834 CA LYS A 57 -8.273 8.418 -3.061 1.00 0.49 C ATOM 835 C LYS A 57 -7.505 8.373 -1.767 1.00 0.40 C ATOM 836 O LYS A 57 -8.076 8.533 -0.676 1.00 0.52 O ATOM 837 CB LYS A 57 -8.997 9.754 -3.220 1.00 0.67 C ATOM 838 CG LYS A 57 -9.572 9.966 -4.614 1.00 1.22 C ATOM 839 CD LYS A 57 -8.471 10.022 -5.661 1.00 1.26 C ATOM 840 CE LYS A 57 -7.632 11.282 -5.515 1.00 1.28 C ATOM 841 NZ LYS A 57 -6.448 11.261 -6.376 1.00 1.67 N ATOM 0 H LYS A 57 -10.181 7.596 -2.957 1.00 0.51 H new ATOM 0 HA LYS A 57 -7.556 8.315 -3.875 1.00 0.49 H new ATOM 0 HB2 LYS A 57 -9.804 9.811 -2.489 1.00 0.67 H new ATOM 0 HB3 LYS A 57 -8.304 10.564 -2.994 1.00 0.67 H new ATOM 0 HG2 LYS A 57 -10.263 9.157 -4.852 1.00 1.22 H new ATOM 0 HG3 LYS A 57 -10.146 10.892 -4.636 1.00 1.22 H new ATOM 0 HD2 LYS A 57 -7.832 9.144 -5.567 1.00 1.26 H new ATOM 0 HD3 LYS A 57 -8.912 9.990 -6.657 1.00 1.26 H new ATOM 0 HE2 LYS A 57 -8.241 12.152 -5.759 1.00 1.28 H new ATOM 0 HE3 LYS A 57 -7.322 11.391 -4.476 1.00 1.28 H new ATOM 0 HZ1 LYS A 57 -6.049 12.219 -6.441 1.00 1.67 H new ATOM 0 HZ2 LYS A 57 -5.738 10.616 -5.974 1.00 1.67 H new ATOM 0 HZ3 LYS A 57 -6.715 10.933 -7.326 1.00 1.67 H new ATOM 855 N ILE A 58 -6.230 8.121 -1.884 1.00 0.37 N ATOM 856 CA ILE A 58 -5.343 8.058 -0.754 1.00 0.33 C ATOM 857 C ILE A 58 -4.151 8.941 -1.074 1.00 0.32 C ATOM 858 O ILE A 58 -3.294 8.564 -1.868 1.00 0.35 O ATOM 859 CB ILE A 58 -4.813 6.615 -0.498 1.00 0.33 C ATOM 860 CG1 ILE A 58 -5.957 5.602 -0.505 1.00 0.39 C ATOM 861 CG2 ILE A 58 -4.077 6.553 0.851 1.00 0.38 C ATOM 862 CD1 ILE A 58 -5.493 4.173 -0.416 1.00 0.49 C ATOM 0 H ILE A 58 -5.771 7.951 -2.779 1.00 0.37 H new ATOM 0 HA ILE A 58 -5.886 8.379 0.135 1.00 0.33 H new ATOM 0 HB ILE A 58 -4.121 6.362 -1.301 1.00 0.33 H new ATOM 0 HG12 ILE A 58 -6.623 5.812 0.332 1.00 0.39 H new ATOM 0 HG13 ILE A 58 -6.540 5.730 -1.417 1.00 0.39 H new ATOM 0 HG21 ILE A 58 -3.711 5.540 1.020 1.00 0.38 H new ATOM 0 HG22 ILE A 58 -3.235 7.246 0.838 1.00 0.38 H new ATOM 0 HG23 ILE A 58 -4.762 6.829 1.652 1.00 0.38 H new ATOM 0 HD11 ILE A 58 -6.357 3.509 -0.426 1.00 0.49 H new ATOM 0 HD12 ILE A 58 -4.850 3.945 -1.267 1.00 0.49 H new ATOM 0 HD13 ILE A 58 -4.935 4.029 0.509 1.00 0.49 H new ATOM 874 N PRO A 59 -4.113 10.142 -0.554 1.00 0.39 N ATOM 875 CA PRO A 59 -2.999 11.018 -0.778 1.00 0.44 C ATOM 876 C PRO A 59 -1.902 10.808 0.263 1.00 0.37 C ATOM 877 O PRO A 59 -2.145 10.212 1.334 1.00 0.39 O ATOM 878 CB PRO A 59 -3.623 12.404 -0.630 1.00 0.62 C ATOM 879 CG PRO A 59 -4.762 12.227 0.318 1.00 0.57 C ATOM 880 CD PRO A 59 -5.168 10.773 0.263 1.00 0.50 C ATOM 0 HA PRO A 59 -2.518 10.854 -1.742 1.00 0.44 H new ATOM 0 HB2 PRO A 59 -2.899 13.122 -0.244 1.00 0.62 H new ATOM 0 HB3 PRO A 59 -3.968 12.784 -1.592 1.00 0.62 H new ATOM 0 HG2 PRO A 59 -4.467 12.506 1.330 1.00 0.57 H new ATOM 0 HG3 PRO A 59 -5.597 12.870 0.040 1.00 0.57 H new ATOM 0 HD2 PRO A 59 -5.218 10.334 1.259 1.00 0.50 H new ATOM 0 HD3 PRO A 59 -6.152 10.649 -0.190 1.00 0.50 H new ATOM 888 N ASP A 60 -0.699 11.270 -0.061 1.00 0.39 N ATOM 889 CA ASP A 60 0.446 11.291 0.874 1.00 0.46 C ATOM 890 C ASP A 60 0.059 11.889 2.234 1.00 0.50 C ATOM 891 O ASP A 60 0.545 11.457 3.269 1.00 0.63 O ATOM 892 CB ASP A 60 1.632 12.061 0.259 1.00 0.64 C ATOM 893 CG ASP A 60 2.672 12.505 1.279 1.00 1.34 C ATOM 894 OD1 ASP A 60 3.360 11.624 1.854 1.00 1.93 O ATOM 895 OD2 ASP A 60 2.822 13.705 1.550 1.00 2.00 O ATOM 0 H ASP A 60 -0.478 11.645 -0.983 1.00 0.39 H new ATOM 0 HA ASP A 60 0.750 10.258 1.046 1.00 0.46 H new ATOM 0 HB2 ASP A 60 2.115 11.430 -0.487 1.00 0.64 H new ATOM 0 HB3 ASP A 60 1.251 12.939 -0.264 1.00 0.64 H new ATOM 900 N ASP A 61 -0.849 12.842 2.208 1.00 0.51 N ATOM 901 CA ASP A 61 -1.375 13.489 3.422 1.00 0.63 C ATOM 902 C ASP A 61 -1.914 12.446 4.410 1.00 0.62 C ATOM 903 O ASP A 61 -1.538 12.424 5.587 1.00 0.74 O ATOM 904 CB ASP A 61 -2.508 14.453 3.052 1.00 0.74 C ATOM 905 CG ASP A 61 -3.047 15.235 4.238 1.00 1.36 C ATOM 906 OD1 ASP A 61 -3.858 14.682 5.004 1.00 2.09 O ATOM 907 OD2 ASP A 61 -2.661 16.401 4.446 1.00 1.65 O ATOM 0 H ASP A 61 -1.255 13.202 1.344 1.00 0.51 H new ATOM 0 HA ASP A 61 -0.558 14.036 3.892 1.00 0.63 H new ATOM 0 HB2 ASP A 61 -2.148 15.153 2.298 1.00 0.74 H new ATOM 0 HB3 ASP A 61 -3.322 13.888 2.599 1.00 0.74 H new ATOM 912 N ASP A 62 -2.749 11.560 3.906 1.00 0.57 N ATOM 913 CA ASP A 62 -3.410 10.531 4.724 1.00 0.65 C ATOM 914 C ASP A 62 -2.553 9.332 4.886 1.00 0.53 C ATOM 915 O ASP A 62 -2.606 8.666 5.927 1.00 0.59 O ATOM 916 CB ASP A 62 -4.748 10.082 4.119 1.00 0.80 C ATOM 917 CG ASP A 62 -5.821 11.132 4.094 1.00 0.98 C ATOM 918 OD1 ASP A 62 -5.671 12.129 3.356 1.00 1.58 O ATOM 919 OD2 ASP A 62 -6.799 11.014 4.820 1.00 1.54 O ATOM 0 H ASP A 62 -2.997 11.523 2.917 1.00 0.57 H new ATOM 0 HA ASP A 62 -3.590 10.995 5.694 1.00 0.65 H new ATOM 0 HB2 ASP A 62 -4.571 9.741 3.099 1.00 0.80 H new ATOM 0 HB3 ASP A 62 -5.114 9.224 4.683 1.00 0.80 H new ATOM 924 N VAL A 63 -1.745 9.065 3.891 1.00 0.42 N ATOM 925 CA VAL A 63 -0.914 7.880 3.858 1.00 0.39 C ATOM 926 C VAL A 63 0.044 7.825 5.061 1.00 0.44 C ATOM 927 O VAL A 63 0.444 6.749 5.509 1.00 0.50 O ATOM 928 CB VAL A 63 -0.153 7.744 2.507 1.00 0.41 C ATOM 929 CG1 VAL A 63 1.226 8.394 2.506 1.00 0.69 C ATOM 930 CG2 VAL A 63 -0.104 6.321 2.060 1.00 0.59 C ATOM 0 H VAL A 63 -1.642 9.666 3.073 1.00 0.42 H new ATOM 0 HA VAL A 63 -1.579 7.020 3.936 1.00 0.39 H new ATOM 0 HB VAL A 63 -0.730 8.310 1.776 1.00 0.41 H new ATOM 0 HG11 VAL A 63 1.692 8.257 1.530 1.00 0.69 H new ATOM 0 HG12 VAL A 63 1.126 9.459 2.714 1.00 0.69 H new ATOM 0 HG13 VAL A 63 1.847 7.931 3.273 1.00 0.69 H new ATOM 0 HG21 VAL A 63 0.433 6.255 1.114 1.00 0.59 H new ATOM 0 HG22 VAL A 63 0.409 5.721 2.811 1.00 0.59 H new ATOM 0 HG23 VAL A 63 -1.119 5.946 1.928 1.00 0.59 H new ATOM 940 N LYS A 64 0.315 8.997 5.636 1.00 0.49 N ATOM 941 CA LYS A 64 1.211 9.133 6.768 1.00 0.63 C ATOM 942 C LYS A 64 0.654 8.491 8.046 1.00 0.64 C ATOM 943 O LYS A 64 1.361 8.369 9.039 1.00 0.85 O ATOM 944 CB LYS A 64 1.554 10.595 7.031 1.00 0.76 C ATOM 945 CG LYS A 64 2.127 11.328 5.836 1.00 0.76 C ATOM 946 CD LYS A 64 2.460 12.758 6.189 1.00 1.04 C ATOM 947 CE LYS A 64 2.739 13.611 4.959 1.00 1.55 C ATOM 948 NZ LYS A 64 3.856 13.112 4.119 1.00 2.44 N ATOM 0 H LYS A 64 -0.087 9.880 5.322 1.00 0.49 H new ATOM 0 HA LYS A 64 2.120 8.596 6.498 1.00 0.63 H new ATOM 0 HB2 LYS A 64 0.654 11.113 7.362 1.00 0.76 H new ATOM 0 HB3 LYS A 64 2.271 10.646 7.851 1.00 0.76 H new ATOM 0 HG2 LYS A 64 3.024 10.817 5.487 1.00 0.76 H new ATOM 0 HG3 LYS A 64 1.410 11.309 5.015 1.00 0.76 H new ATOM 0 HD2 LYS A 64 1.632 13.193 6.749 1.00 1.04 H new ATOM 0 HD3 LYS A 64 3.331 12.774 6.844 1.00 1.04 H new ATOM 0 HE2 LYS A 64 1.835 13.661 4.352 1.00 1.55 H new ATOM 0 HE3 LYS A 64 2.965 14.628 5.279 1.00 1.55 H new ATOM 0 HZ1 LYS A 64 4.153 13.858 3.458 1.00 2.44 H new ATOM 0 HZ2 LYS A 64 4.657 12.849 4.728 1.00 2.44 H new ATOM 0 HZ3 LYS A 64 3.541 12.279 3.582 1.00 2.44 H new ATOM 962 N ASN A 65 -0.597 8.071 7.998 1.00 0.51 N ATOM 963 CA ASN A 65 -1.283 7.475 9.148 1.00 0.57 C ATOM 964 C ASN A 65 -1.348 5.970 9.007 1.00 0.50 C ATOM 965 O ASN A 65 -1.919 5.285 9.853 1.00 0.66 O ATOM 966 CB ASN A 65 -2.732 7.995 9.244 1.00 0.65 C ATOM 967 CG ASN A 65 -2.843 9.483 9.490 1.00 1.37 C ATOM 968 OD1 ASN A 65 -2.918 9.934 10.635 1.00 1.93 O ATOM 969 ND2 ASN A 65 -2.890 10.250 8.432 1.00 1.94 N ATOM 0 H ASN A 65 -1.175 8.131 7.160 1.00 0.51 H new ATOM 0 HA ASN A 65 -0.720 7.750 10.040 1.00 0.57 H new ATOM 0 HB2 ASN A 65 -3.255 7.751 8.319 1.00 0.65 H new ATOM 0 HB3 ASN A 65 -3.243 7.466 10.049 1.00 0.65 H new ATOM 0 HD21 ASN A 65 -2.992 11.259 8.538 1.00 1.94 H new ATOM 0 HD22 ASN A 65 -2.825 9.839 7.501 1.00 1.94 H new ATOM 976 N LEU A 66 -0.777 5.448 7.948 1.00 0.42 N ATOM 977 CA LEU A 66 -0.913 4.034 7.667 1.00 0.43 C ATOM 978 C LEU A 66 0.298 3.229 8.144 1.00 0.66 C ATOM 979 O LEU A 66 0.163 2.402 9.036 1.00 1.67 O ATOM 980 CB LEU A 66 -1.180 3.816 6.180 1.00 0.41 C ATOM 981 CG LEU A 66 -2.391 4.579 5.600 1.00 0.38 C ATOM 982 CD1 LEU A 66 -2.521 4.347 4.108 1.00 0.45 C ATOM 983 CD2 LEU A 66 -3.677 4.191 6.307 1.00 0.39 C ATOM 0 H LEU A 66 -0.220 5.971 7.272 1.00 0.42 H new ATOM 0 HA LEU A 66 -1.769 3.663 8.231 1.00 0.43 H new ATOM 0 HB2 LEU A 66 -0.289 4.107 5.623 1.00 0.41 H new ATOM 0 HB3 LEU A 66 -1.329 2.750 6.009 1.00 0.41 H new ATOM 0 HG LEU A 66 -2.216 5.642 5.769 1.00 0.38 H new ATOM 0 HD11 LEU A 66 -3.382 4.897 3.728 1.00 0.45 H new ATOM 0 HD12 LEU A 66 -1.618 4.695 3.606 1.00 0.45 H new ATOM 0 HD13 LEU A 66 -2.656 3.283 3.916 1.00 0.45 H new ATOM 0 HD21 LEU A 66 -4.511 4.745 5.876 1.00 0.39 H new ATOM 0 HD22 LEU A 66 -3.851 3.122 6.186 1.00 0.39 H new ATOM 0 HD23 LEU A 66 -3.594 4.427 7.368 1.00 0.39 H new ATOM 995 N LYS A 67 1.458 3.476 7.527 1.00 0.54 N ATOM 996 CA LYS A 67 2.788 2.833 7.815 1.00 0.48 C ATOM 997 C LYS A 67 2.910 1.304 7.624 1.00 0.44 C ATOM 998 O LYS A 67 4.018 0.780 7.444 1.00 0.58 O ATOM 999 CB LYS A 67 3.552 3.392 9.056 1.00 0.60 C ATOM 1000 CG LYS A 67 2.816 3.436 10.389 1.00 0.99 C ATOM 1001 CD LYS A 67 2.569 2.071 11.001 1.00 1.79 C ATOM 1002 CE LYS A 67 1.786 2.212 12.293 1.00 2.52 C ATOM 1003 NZ LYS A 67 2.533 2.974 13.328 1.00 3.18 N ATOM 0 H LYS A 67 1.521 4.160 6.773 1.00 0.54 H new ATOM 0 HA LYS A 67 3.352 3.198 6.956 1.00 0.48 H new ATOM 0 HB2 LYS A 67 4.452 2.793 9.191 1.00 0.60 H new ATOM 0 HB3 LYS A 67 3.876 4.406 8.820 1.00 0.60 H new ATOM 0 HG2 LYS A 67 3.392 4.039 11.091 1.00 0.99 H new ATOM 0 HG3 LYS A 67 1.859 3.938 10.248 1.00 0.99 H new ATOM 0 HD2 LYS A 67 2.018 1.444 10.300 1.00 1.79 H new ATOM 0 HD3 LYS A 67 3.519 1.574 11.195 1.00 1.79 H new ATOM 0 HE2 LYS A 67 0.840 2.714 12.089 1.00 2.52 H new ATOM 0 HE3 LYS A 67 1.545 1.221 12.678 1.00 2.52 H new ATOM 0 HZ1 LYS A 67 2.075 2.845 14.253 1.00 3.18 H new ATOM 0 HZ2 LYS A 67 3.512 2.627 13.375 1.00 3.18 H new ATOM 0 HZ3 LYS A 67 2.535 3.984 13.081 1.00 3.18 H new ATOM 1017 N THR A 68 1.820 0.602 7.661 1.00 0.36 N ATOM 1018 CA THR A 68 1.828 -0.811 7.409 1.00 0.32 C ATOM 1019 C THR A 68 0.796 -1.198 6.347 1.00 0.30 C ATOM 1020 O THR A 68 -0.185 -0.478 6.131 1.00 0.35 O ATOM 1021 CB THR A 68 1.654 -1.625 8.710 1.00 0.35 C ATOM 1022 OG1 THR A 68 0.907 -0.850 9.661 1.00 0.51 O ATOM 1023 CG2 THR A 68 2.999 -2.002 9.311 1.00 0.34 C ATOM 0 H THR A 68 0.899 0.989 7.866 1.00 0.36 H new ATOM 0 HA THR A 68 2.809 -1.064 7.008 1.00 0.32 H new ATOM 0 HB THR A 68 1.119 -2.543 8.469 1.00 0.35 H new ATOM 0 HG1 THR A 68 0.111 -1.351 9.938 1.00 0.51 H new ATOM 0 HG21 THR A 68 2.841 -2.574 10.225 1.00 0.34 H new ATOM 0 HG22 THR A 68 3.560 -2.606 8.597 1.00 0.34 H new ATOM 0 HG23 THR A 68 3.561 -1.097 9.542 1.00 0.34 H new ATOM 1031 N VAL A 69 1.021 -2.340 5.705 1.00 0.27 N ATOM 1032 CA VAL A 69 0.154 -2.857 4.621 1.00 0.26 C ATOM 1033 C VAL A 69 -1.302 -3.035 5.066 1.00 0.27 C ATOM 1034 O VAL A 69 -2.223 -2.572 4.388 1.00 0.34 O ATOM 1035 CB VAL A 69 0.689 -4.203 4.071 1.00 0.28 C ATOM 1036 CG1 VAL A 69 1.920 -4.005 3.222 1.00 0.29 C ATOM 1037 CG2 VAL A 69 1.052 -5.079 5.200 1.00 0.35 C ATOM 0 H VAL A 69 1.814 -2.947 5.915 1.00 0.27 H new ATOM 0 HA VAL A 69 0.177 -2.105 3.832 1.00 0.26 H new ATOM 0 HB VAL A 69 -0.096 -4.648 3.460 1.00 0.28 H new ATOM 0 HG11 VAL A 69 2.267 -4.970 2.854 1.00 0.29 H new ATOM 0 HG12 VAL A 69 1.679 -3.359 2.377 1.00 0.29 H new ATOM 0 HG13 VAL A 69 2.704 -3.542 3.821 1.00 0.29 H new ATOM 0 HG21 VAL A 69 1.429 -6.028 4.818 1.00 0.35 H new ATOM 0 HG22 VAL A 69 1.823 -4.597 5.801 1.00 0.35 H new ATOM 0 HG23 VAL A 69 0.172 -5.261 5.817 1.00 0.35 H new ATOM 1047 N GLY A 70 -1.501 -3.731 6.181 1.00 0.26 N ATOM 1048 CA GLY A 70 -2.826 -3.957 6.717 1.00 0.30 C ATOM 1049 C GLY A 70 -3.519 -2.675 7.085 1.00 0.28 C ATOM 1050 O GLY A 70 -4.713 -2.551 6.923 1.00 0.30 O ATOM 0 H GLY A 70 -0.750 -4.149 6.730 1.00 0.26 H new ATOM 0 HA2 GLY A 70 -3.426 -4.494 5.982 1.00 0.30 H new ATOM 0 HA3 GLY A 70 -2.755 -4.595 7.598 1.00 0.30 H new ATOM 1054 N ASP A 71 -2.754 -1.712 7.541 1.00 0.29 N ATOM 1055 CA ASP A 71 -3.292 -0.415 7.925 1.00 0.32 C ATOM 1056 C ASP A 71 -3.666 0.386 6.711 1.00 0.27 C ATOM 1057 O ASP A 71 -4.666 1.092 6.721 1.00 0.29 O ATOM 1058 CB ASP A 71 -2.321 0.351 8.803 1.00 0.46 C ATOM 1059 CG ASP A 71 -2.160 -0.277 10.157 1.00 1.01 C ATOM 1060 OD1 ASP A 71 -1.528 -1.342 10.253 1.00 1.79 O ATOM 1061 OD2 ASP A 71 -2.682 0.282 11.154 1.00 1.19 O ATOM 0 H ASP A 71 -1.744 -1.798 7.659 1.00 0.29 H new ATOM 0 HA ASP A 71 -4.195 -0.590 8.510 1.00 0.32 H new ATOM 0 HB2 ASP A 71 -1.350 0.400 8.310 1.00 0.46 H new ATOM 0 HB3 ASP A 71 -2.672 1.376 8.920 1.00 0.46 H new ATOM 1066 N ALA A 72 -2.864 0.272 5.656 1.00 0.26 N ATOM 1067 CA ALA A 72 -3.193 0.881 4.378 1.00 0.26 C ATOM 1068 C ALA A 72 -4.522 0.313 3.918 1.00 0.25 C ATOM 1069 O ALA A 72 -5.482 1.048 3.705 1.00 0.26 O ATOM 1070 CB ALA A 72 -2.099 0.607 3.351 1.00 0.29 C ATOM 0 H ALA A 72 -1.981 -0.238 5.665 1.00 0.26 H new ATOM 0 HA ALA A 72 -3.268 1.963 4.486 1.00 0.26 H new ATOM 0 HB1 ALA A 72 -2.366 1.072 2.402 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -1.155 1.022 3.705 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -1.993 -0.469 3.211 1.00 0.29 H new ATOM 1076 N THR A 73 -4.565 -1.008 3.832 1.00 0.25 N ATOM 1077 CA THR A 73 -5.750 -1.785 3.557 1.00 0.26 C ATOM 1078 C THR A 73 -6.940 -1.365 4.446 1.00 0.28 C ATOM 1079 O THR A 73 -8.044 -1.269 3.966 1.00 0.31 O ATOM 1080 CB THR A 73 -5.403 -3.251 3.833 1.00 0.27 C ATOM 1081 OG1 THR A 73 -4.311 -3.623 2.992 1.00 0.28 O ATOM 1082 CG2 THR A 73 -6.581 -4.174 3.584 1.00 0.28 C ATOM 0 H THR A 73 -3.735 -1.587 3.959 1.00 0.25 H new ATOM 0 HA THR A 73 -6.052 -1.625 2.522 1.00 0.26 H new ATOM 0 HB THR A 73 -5.135 -3.350 4.885 1.00 0.27 H new ATOM 0 HG1 THR A 73 -3.466 -3.413 3.441 1.00 0.28 H new ATOM 0 HG21 THR A 73 -6.288 -5.203 3.793 1.00 0.28 H new ATOM 0 HG22 THR A 73 -7.408 -3.893 4.236 1.00 0.28 H new ATOM 0 HG23 THR A 73 -6.895 -4.090 2.544 1.00 0.28 H new ATOM 1090 N LYS A 74 -6.696 -1.123 5.723 1.00 0.29 N ATOM 1091 CA LYS A 74 -7.740 -0.737 6.673 1.00 0.34 C ATOM 1092 C LYS A 74 -8.402 0.582 6.240 1.00 0.31 C ATOM 1093 O LYS A 74 -9.627 0.740 6.335 1.00 0.37 O ATOM 1094 CB LYS A 74 -7.137 -0.582 8.074 1.00 0.41 C ATOM 1095 CG LYS A 74 -8.146 -0.626 9.204 1.00 0.58 C ATOM 1096 CD LYS A 74 -8.788 -1.998 9.265 1.00 1.60 C ATOM 1097 CE LYS A 74 -9.734 -2.145 10.439 1.00 2.24 C ATOM 1098 NZ LYS A 74 -10.251 -3.521 10.522 1.00 2.93 N ATOM 0 H LYS A 74 -5.766 -1.187 6.137 1.00 0.29 H new ATOM 0 HA LYS A 74 -8.500 -1.518 6.692 1.00 0.34 H new ATOM 0 HB2 LYS A 74 -6.403 -1.373 8.229 1.00 0.41 H new ATOM 0 HB3 LYS A 74 -6.600 0.365 8.121 1.00 0.41 H new ATOM 0 HG2 LYS A 74 -7.655 -0.401 10.151 1.00 0.58 H new ATOM 0 HG3 LYS A 74 -8.910 0.137 9.052 1.00 0.58 H new ATOM 0 HD2 LYS A 74 -9.332 -2.182 8.339 1.00 1.60 H new ATOM 0 HD3 LYS A 74 -8.009 -2.757 9.333 1.00 1.60 H new ATOM 0 HE2 LYS A 74 -9.216 -1.889 11.364 1.00 2.24 H new ATOM 0 HE3 LYS A 74 -10.563 -1.445 10.334 1.00 2.24 H new ATOM 0 HZ1 LYS A 74 -10.897 -3.601 11.333 1.00 2.93 H new ATOM 0 HZ2 LYS A 74 -10.763 -3.753 9.647 1.00 2.93 H new ATOM 0 HZ3 LYS A 74 -9.458 -4.183 10.645 1.00 2.93 H new ATOM 1112 N TYR A 75 -7.591 1.493 5.717 1.00 0.26 N ATOM 1113 CA TYR A 75 -8.062 2.785 5.259 1.00 0.25 C ATOM 1114 C TYR A 75 -8.831 2.574 3.982 1.00 0.23 C ATOM 1115 O TYR A 75 -9.905 3.109 3.798 1.00 0.29 O ATOM 1116 CB TYR A 75 -6.863 3.717 5.010 1.00 0.29 C ATOM 1117 CG TYR A 75 -7.202 5.126 4.536 1.00 0.30 C ATOM 1118 CD1 TYR A 75 -7.402 6.156 5.446 1.00 0.41 C ATOM 1119 CD2 TYR A 75 -7.298 5.427 3.175 1.00 0.36 C ATOM 1120 CE1 TYR A 75 -7.693 7.439 5.021 1.00 0.47 C ATOM 1121 CE2 TYR A 75 -7.590 6.706 2.743 1.00 0.42 C ATOM 1122 CZ TYR A 75 -7.786 7.710 3.672 1.00 0.45 C ATOM 1123 OH TYR A 75 -8.081 8.990 3.250 1.00 0.53 O ATOM 0 H TYR A 75 -6.588 1.352 5.600 1.00 0.26 H new ATOM 0 HA TYR A 75 -8.704 3.246 6.010 1.00 0.25 H new ATOM 0 HB2 TYR A 75 -6.289 3.793 5.933 1.00 0.29 H new ATOM 0 HB3 TYR A 75 -6.214 3.252 4.269 1.00 0.29 H new ATOM 0 HD1 TYR A 75 -7.329 5.951 6.504 1.00 0.41 H new ATOM 0 HD2 TYR A 75 -7.141 4.645 2.447 1.00 0.36 H new ATOM 0 HE1 TYR A 75 -7.847 8.227 5.743 1.00 0.47 H new ATOM 0 HE2 TYR A 75 -7.665 6.920 1.687 1.00 0.42 H new ATOM 0 HH TYR A 75 -7.852 9.629 3.957 1.00 0.53 H new ATOM 1133 N ILE A 76 -8.261 1.769 3.121 1.00 0.22 N ATOM 1134 CA ILE A 76 -8.821 1.403 1.849 1.00 0.23 C ATOM 1135 C ILE A 76 -10.167 0.723 2.048 1.00 0.24 C ATOM 1136 O ILE A 76 -11.123 1.118 1.451 1.00 0.27 O ATOM 1137 CB ILE A 76 -7.843 0.467 1.085 1.00 0.22 C ATOM 1138 CG1 ILE A 76 -6.505 1.182 0.883 1.00 0.23 C ATOM 1139 CG2 ILE A 76 -8.428 0.063 -0.259 1.00 0.25 C ATOM 1140 CD1 ILE A 76 -5.409 0.331 0.282 1.00 0.25 C ATOM 0 H ILE A 76 -7.356 1.334 3.297 1.00 0.22 H new ATOM 0 HA ILE A 76 -8.973 2.304 1.254 1.00 0.23 H new ATOM 0 HB ILE A 76 -7.686 -0.436 1.674 1.00 0.22 H new ATOM 0 HG12 ILE A 76 -6.666 2.047 0.240 1.00 0.23 H new ATOM 0 HG13 ILE A 76 -6.163 1.560 1.847 1.00 0.23 H new ATOM 0 HG21 ILE A 76 -7.728 -0.592 -0.778 1.00 0.25 H new ATOM 0 HG22 ILE A 76 -9.370 -0.463 -0.103 1.00 0.25 H new ATOM 0 HG23 ILE A 76 -8.606 0.954 -0.861 1.00 0.25 H new ATOM 0 HD11 ILE A 76 -4.502 0.926 0.178 1.00 0.25 H new ATOM 0 HD12 ILE A 76 -5.212 -0.521 0.933 1.00 0.25 H new ATOM 0 HD13 ILE A 76 -5.722 -0.026 -0.699 1.00 0.25 H new ATOM 1152 N LEU A 77 -10.220 -0.282 2.913 1.00 0.24 N ATOM 1153 CA LEU A 77 -11.458 -1.022 3.199 1.00 0.29 C ATOM 1154 C LEU A 77 -12.538 -0.085 3.737 1.00 0.34 C ATOM 1155 O LEU A 77 -13.715 -0.231 3.426 1.00 0.43 O ATOM 1156 CB LEU A 77 -11.169 -2.181 4.178 1.00 0.30 C ATOM 1157 CG LEU A 77 -12.297 -3.215 4.443 1.00 0.40 C ATOM 1158 CD1 LEU A 77 -13.354 -2.716 5.423 1.00 0.88 C ATOM 1159 CD2 LEU A 77 -12.946 -3.664 3.136 1.00 1.15 C ATOM 0 H LEU A 77 -9.411 -0.612 3.439 1.00 0.24 H new ATOM 0 HA LEU A 77 -11.836 -1.451 2.271 1.00 0.29 H new ATOM 0 HB2 LEU A 77 -10.301 -2.724 3.805 1.00 0.30 H new ATOM 0 HB3 LEU A 77 -10.885 -1.745 5.136 1.00 0.30 H new ATOM 0 HG LEU A 77 -11.816 -4.072 4.914 1.00 0.40 H new ATOM 0 HD11 LEU A 77 -14.112 -3.486 5.564 1.00 0.88 H new ATOM 0 HD12 LEU A 77 -12.885 -2.490 6.380 1.00 0.88 H new ATOM 0 HD13 LEU A 77 -13.821 -1.815 5.026 1.00 0.88 H new ATOM 0 HD21 LEU A 77 -13.732 -4.388 3.350 1.00 1.15 H new ATOM 0 HD22 LEU A 77 -13.376 -2.801 2.628 1.00 1.15 H new ATOM 0 HD23 LEU A 77 -12.194 -4.124 2.496 1.00 1.15 H new ATOM 1171 N ASP A 78 -12.129 0.889 4.475 1.00 0.32 N ATOM 1172 CA ASP A 78 -13.077 1.838 5.059 1.00 0.39 C ATOM 1173 C ASP A 78 -13.510 2.875 4.033 1.00 0.41 C ATOM 1174 O ASP A 78 -14.683 3.243 3.938 1.00 0.50 O ATOM 1175 CB ASP A 78 -12.471 2.529 6.274 1.00 0.45 C ATOM 1176 CG ASP A 78 -13.363 3.616 6.821 1.00 0.57 C ATOM 1177 OD1 ASP A 78 -14.351 3.300 7.510 1.00 0.67 O ATOM 1178 OD2 ASP A 78 -13.086 4.797 6.570 1.00 0.64 O ATOM 0 H ASP A 78 -11.151 1.068 4.701 1.00 0.32 H new ATOM 0 HA ASP A 78 -13.955 1.277 5.377 1.00 0.39 H new ATOM 0 HB2 ASP A 78 -12.284 1.790 7.053 1.00 0.45 H new ATOM 0 HB3 ASP A 78 -11.506 2.957 6.002 1.00 0.45 H new ATOM 1183 N HIS A 79 -12.565 3.292 3.250 1.00 0.37 N ATOM 1184 CA HIS A 79 -12.737 4.322 2.244 1.00 0.43 C ATOM 1185 C HIS A 79 -13.138 3.764 0.881 1.00 0.51 C ATOM 1186 O HIS A 79 -13.187 4.508 -0.093 1.00 0.91 O ATOM 1187 CB HIS A 79 -11.461 5.163 2.143 1.00 0.48 C ATOM 1188 CG HIS A 79 -11.368 6.270 3.144 1.00 0.83 C ATOM 1189 ND1 HIS A 79 -11.383 7.595 2.795 1.00 1.18 N ATOM 1190 CD2 HIS A 79 -11.242 6.244 4.486 1.00 1.15 C ATOM 1191 CE1 HIS A 79 -11.279 8.336 3.872 1.00 1.53 C ATOM 1192 NE2 HIS A 79 -11.190 7.539 4.911 1.00 1.52 N ATOM 0 H HIS A 79 -11.616 2.919 3.286 1.00 0.37 H new ATOM 0 HA HIS A 79 -13.565 4.955 2.563 1.00 0.43 H new ATOM 0 HB2 HIS A 79 -10.598 4.508 2.263 1.00 0.48 H new ATOM 0 HB3 HIS A 79 -11.400 5.589 1.142 1.00 0.48 H new ATOM 0 HD2 HIS A 79 -11.192 5.363 5.108 1.00 1.15 H new ATOM 0 HE1 HIS A 79 -11.268 9.416 3.899 1.00 1.53 H new ATOM 0 HE2 HIS A 79 -11.097 7.840 5.881 1.00 1.52 H new ATOM 1201 N GLN A 80 -13.378 2.450 0.827 1.00 0.41 N ATOM 1202 CA GLN A 80 -13.800 1.721 -0.372 1.00 0.55 C ATOM 1203 C GLN A 80 -14.752 2.456 -1.282 1.00 0.62 C ATOM 1204 O GLN A 80 -15.809 2.958 -0.860 1.00 0.89 O ATOM 1205 CB GLN A 80 -14.457 0.410 -0.002 1.00 0.87 C ATOM 1206 CG GLN A 80 -13.521 -0.693 0.392 1.00 0.64 C ATOM 1207 CD GLN A 80 -12.468 -0.976 -0.646 1.00 0.49 C ATOM 1208 OE1 GLN A 80 -11.374 -1.475 -0.211 1.00 0.57 O flip ATOM 1209 NE2 GLN A 80 -12.666 -0.768 -1.847 1.00 0.51 N flip ATOM 0 H GLN A 80 -13.281 1.846 1.643 1.00 0.41 H new ATOM 0 HA GLN A 80 -12.870 1.580 -0.922 1.00 0.55 H new ATOM 0 HB2 GLN A 80 -15.147 0.589 0.823 1.00 0.87 H new ATOM 0 HB3 GLN A 80 -15.054 0.071 -0.849 1.00 0.87 H new ATOM 0 HG2 GLN A 80 -13.035 -0.430 1.331 1.00 0.64 H new ATOM 0 HG3 GLN A 80 -14.096 -1.601 0.574 1.00 0.64 H new ATOM 0 HE21 GLN A 80 -13.552 -0.368 -2.156 1.00 0.51 H new ATOM 0 HE22 GLN A 80 -11.943 -0.996 -2.530 1.00 0.51 H new ATOM 1218 N ALA A 81 -14.375 2.504 -2.522 1.00 0.68 N ATOM 1219 CA ALA A 81 -15.208 3.024 -3.540 1.00 0.96 C ATOM 1220 C ALA A 81 -15.779 1.829 -4.300 1.00 1.47 C ATOM 1221 O ALA A 81 -15.332 1.545 -5.429 1.00 1.72 O ATOM 1222 CB ALA A 81 -14.403 3.932 -4.458 1.00 1.11 C ATOM 1223 OXT ALA A 81 -16.578 1.071 -3.709 1.00 2.36 O ATOM 0 H ALA A 81 -13.467 2.177 -2.851 1.00 0.68 H new ATOM 0 HA ALA A 81 -16.017 3.626 -3.125 1.00 0.96 H new ATOM 0 HB1 ALA A 81 -15.052 4.328 -5.239 1.00 1.11 H new ATOM 0 HB2 ALA A 81 -13.986 4.757 -3.880 1.00 1.11 H new ATOM 0 HB3 ALA A 81 -13.593 3.363 -4.914 1.00 1.11 H new