USER MOD reduce.3.24.130724 H: found=0, std=0, add=635, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 634 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 85 ASN : amide:sc= 0.314 X(o=0.13,f=-0.34) USER MOD Set 1.2: A 95 MET CE :methyl -177:sc= -0.184 (180deg=-0.212) USER MOD Set 2.1: A 80 GLN : amide:sc= 0.97 K(o=2.1,f=1) USER MOD Set 2.2: A 102 THR OG1 : rot 104:sc= 1.14 USER MOD Set 3.1: A 79 GLN : amide:sc= 0 X(o=0,f=0.0068) USER MOD Set 3.2: A 82 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Set 4.1: A 30 THR OG1 : rot -82:sc= 1.43 USER MOD Set 4.2: A 63 TYR OH : rot -4:sc= 1.24 USER MOD Single : A 29 GLN : amide:sc= 0.773 K(o=0.77,f=-0.19) USER MOD Single : A 37 THR OG1 : rot 63:sc= 1.15 USER MOD Single : A 38 GLN : amide:sc= 0.621 K(o=0.62,f=-0.21) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 130:sc= 0.45 USER MOD Single : A 59 CYS SG : rot -35:sc= 0.0197 USER MOD Single : A 62 MET CE :methyl 176:sc= -0.165 (180deg=-0.173) USER MOD Single : A 66 LYS NZ :NH3+ -176:sc= 1.1 (180deg=0.941) USER MOD Single : A 69 SER OG : rot -168:sc= 1.29 USER MOD Single : A 73 LYS NZ :NH3+ -149:sc= 1.26 (180deg=0.133) USER MOD Single : A 75 LYS NZ :NH3+ 147:sc= 0.498 (180deg=0.0932) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 83 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 86 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.29) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 HIS : no HD1:sc= -0.0337 X(o=-0.034,f=0) USER MOD Single : A 103 SER OG : rot 136:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 27 N GLN A 29 15.607 3.179 4.377 1.00 1.10 N ATOM 28 CA GLN A 29 14.864 2.265 3.498 1.00 0.75 C ATOM 29 C GLN A 29 15.153 0.764 3.718 1.00 0.65 C ATOM 30 O GLN A 29 16.244 0.360 4.123 1.00 0.86 O ATOM 31 CB GLN A 29 15.054 2.706 2.027 1.00 0.80 C ATOM 32 CG GLN A 29 13.723 2.905 1.298 1.00 0.96 C ATOM 33 CD GLN A 29 13.786 3.925 0.162 1.00 1.84 C ATOM 34 OE1 GLN A 29 14.819 4.187 -0.446 1.00 2.49 O ATOM 35 NE2 GLN A 29 12.665 4.538 -0.135 1.00 2.27 N ATOM 0 HA GLN A 29 13.812 2.349 3.769 1.00 0.75 H new ATOM 0 HB2 GLN A 29 15.622 3.636 2.000 1.00 0.80 H new ATOM 0 HB3 GLN A 29 15.645 1.957 1.500 1.00 0.80 H new ATOM 0 HG2 GLN A 29 13.394 1.947 0.895 1.00 0.96 H new ATOM 0 HG3 GLN A 29 12.970 3.224 2.018 1.00 0.96 H new ATOM 0 HE21 GLN A 29 11.811 4.314 0.375 1.00 2.27 H new ATOM 0 HE22 GLN A 29 12.648 5.238 -0.876 1.00 2.27 H new ATOM 44 N THR A 30 14.180 -0.088 3.392 1.00 0.48 N ATOM 45 CA THR A 30 14.415 -1.520 3.130 1.00 0.43 C ATOM 46 C THR A 30 14.441 -1.777 1.616 1.00 0.45 C ATOM 47 O THR A 30 14.094 -0.894 0.829 1.00 0.54 O ATOM 48 CB THR A 30 13.390 -2.427 3.821 1.00 0.49 C ATOM 49 OG1 THR A 30 12.115 -2.143 3.324 1.00 0.56 O ATOM 50 CG2 THR A 30 13.380 -2.264 5.337 1.00 0.60 C ATOM 0 H THR A 30 13.203 0.190 3.300 1.00 0.48 H new ATOM 0 HA THR A 30 15.385 -1.774 3.557 1.00 0.43 H new ATOM 0 HB THR A 30 13.676 -3.457 3.606 1.00 0.49 H new ATOM 0 HG1 THR A 30 11.751 -1.359 3.786 1.00 0.56 H new ATOM 0 HG21 THR A 30 12.635 -2.931 5.770 1.00 0.60 H new ATOM 0 HG22 THR A 30 14.364 -2.511 5.736 1.00 0.60 H new ATOM 0 HG23 THR A 30 13.134 -1.233 5.590 1.00 0.60 H new ATOM 58 N GLU A 31 14.835 -2.968 1.164 1.00 0.48 N ATOM 59 CA GLU A 31 14.577 -3.432 -0.210 1.00 0.50 C ATOM 60 C GLU A 31 13.083 -3.731 -0.445 1.00 0.40 C ATOM 61 O GLU A 31 12.588 -3.564 -1.564 1.00 0.39 O ATOM 62 CB GLU A 31 15.420 -4.676 -0.500 1.00 0.66 C ATOM 63 CG GLU A 31 16.867 -4.315 -0.870 1.00 0.90 C ATOM 64 CD GLU A 31 17.056 -3.767 -2.295 1.00 2.59 C ATOM 65 OE1 GLU A 31 18.085 -3.082 -2.526 1.00 3.86 O ATOM 66 OE2 GLU A 31 16.239 -4.071 -3.202 1.00 3.57 O ATOM 0 H GLU A 31 15.343 -3.643 1.736 1.00 0.48 H new ATOM 0 HA GLU A 31 14.858 -2.631 -0.894 1.00 0.50 H new ATOM 0 HB2 GLU A 31 15.421 -5.326 0.375 1.00 0.66 H new ATOM 0 HB3 GLU A 31 14.967 -5.240 -1.315 1.00 0.66 H new ATOM 0 HG2 GLU A 31 17.233 -3.573 -0.160 1.00 0.90 H new ATOM 0 HG3 GLU A 31 17.488 -5.203 -0.753 1.00 0.90 H new ATOM 73 N GLY A 32 12.353 -4.134 0.604 1.00 0.36 N ATOM 74 CA GLY A 32 10.913 -4.396 0.555 1.00 0.30 C ATOM 75 C GLY A 32 10.081 -3.137 0.301 1.00 0.24 C ATOM 76 O GLY A 32 9.155 -3.186 -0.500 1.00 0.24 O ATOM 0 H GLY A 32 12.758 -4.289 1.527 1.00 0.36 H new ATOM 0 HA2 GLY A 32 10.709 -5.124 -0.231 1.00 0.30 H new ATOM 0 HA3 GLY A 32 10.600 -4.847 1.497 1.00 0.30 H new ATOM 80 N GLU A 33 10.459 -1.989 0.877 1.00 0.24 N ATOM 81 CA GLU A 33 9.868 -0.670 0.616 1.00 0.23 C ATOM 82 C GLU A 33 9.782 -0.378 -0.892 1.00 0.23 C ATOM 83 O GLU A 33 8.738 0.030 -1.405 1.00 0.24 O ATOM 84 CB GLU A 33 10.758 0.378 1.325 1.00 0.30 C ATOM 85 CG GLU A 33 10.031 1.526 2.022 1.00 0.29 C ATOM 86 CD GLU A 33 10.009 2.821 1.195 1.00 0.33 C ATOM 87 OE1 GLU A 33 9.491 2.840 0.059 1.00 1.98 O ATOM 88 OE2 GLU A 33 10.583 3.833 1.667 1.00 1.89 O ATOM 0 H GLU A 33 11.213 -1.952 1.563 1.00 0.24 H new ATOM 0 HA GLU A 33 8.847 -0.636 0.997 1.00 0.23 H new ATOM 0 HB2 GLU A 33 11.370 -0.138 2.065 1.00 0.30 H new ATOM 0 HB3 GLU A 33 11.439 0.803 0.588 1.00 0.30 H new ATOM 0 HG2 GLU A 33 9.006 1.222 2.236 1.00 0.29 H new ATOM 0 HG3 GLU A 33 10.511 1.723 2.980 1.00 0.29 H new ATOM 95 N LEU A 34 10.864 -0.685 -1.615 1.00 0.26 N ATOM 96 CA LEU A 34 11.016 -0.461 -3.049 1.00 0.29 C ATOM 97 C LEU A 34 10.120 -1.408 -3.842 1.00 0.29 C ATOM 98 O LEU A 34 9.329 -0.966 -4.672 1.00 0.31 O ATOM 99 CB LEU A 34 12.486 -0.681 -3.460 1.00 0.34 C ATOM 100 CG LEU A 34 13.547 -0.146 -2.489 1.00 0.35 C ATOM 101 CD1 LEU A 34 14.948 -0.375 -3.050 1.00 0.40 C ATOM 102 CD2 LEU A 34 13.360 1.338 -2.197 1.00 0.36 C ATOM 0 H LEU A 34 11.689 -1.114 -1.196 1.00 0.26 H new ATOM 0 HA LEU A 34 10.723 0.566 -3.269 1.00 0.29 H new ATOM 0 HB2 LEU A 34 12.649 -1.751 -3.591 1.00 0.34 H new ATOM 0 HB3 LEU A 34 12.644 -0.214 -4.432 1.00 0.34 H new ATOM 0 HG LEU A 34 13.427 -0.695 -1.555 1.00 0.35 H new ATOM 0 HD11 LEU A 34 15.688 0.010 -2.349 1.00 0.40 H new ATOM 0 HD12 LEU A 34 15.110 -1.443 -3.199 1.00 0.40 H new ATOM 0 HD13 LEU A 34 15.047 0.143 -4.004 1.00 0.40 H new ATOM 0 HD21 LEU A 34 14.133 1.673 -1.506 1.00 0.36 H new ATOM 0 HD22 LEU A 34 13.434 1.904 -3.126 1.00 0.36 H new ATOM 0 HD23 LEU A 34 12.379 1.500 -1.751 1.00 0.36 H new ATOM 114 N ARG A 35 10.220 -2.708 -3.544 1.00 0.30 N ATOM 115 CA ARG A 35 9.453 -3.797 -4.167 1.00 0.33 C ATOM 116 C ARG A 35 7.956 -3.558 -4.022 1.00 0.31 C ATOM 117 O ARG A 35 7.220 -3.612 -5.003 1.00 0.35 O ATOM 118 CB ARG A 35 9.883 -5.121 -3.512 1.00 0.36 C ATOM 119 CG ARG A 35 9.030 -6.329 -3.944 1.00 0.42 C ATOM 120 CD ARG A 35 9.870 -7.470 -4.541 1.00 0.64 C ATOM 121 NE ARG A 35 10.271 -8.462 -3.522 1.00 1.40 N ATOM 122 CZ ARG A 35 11.315 -8.459 -2.714 1.00 2.26 C ATOM 123 NH1 ARG A 35 12.274 -7.579 -2.775 1.00 2.96 N ATOM 124 NH2 ARG A 35 11.377 -9.379 -1.797 1.00 3.06 N ATOM 0 H ARG A 35 10.866 -3.047 -2.831 1.00 0.30 H new ATOM 0 HA ARG A 35 9.659 -3.839 -5.237 1.00 0.33 H new ATOM 0 HB2 ARG A 35 10.926 -5.317 -3.759 1.00 0.36 H new ATOM 0 HB3 ARG A 35 9.826 -5.016 -2.429 1.00 0.36 H new ATOM 0 HG2 ARG A 35 8.477 -6.704 -3.083 1.00 0.42 H new ATOM 0 HG3 ARG A 35 8.294 -6.004 -4.679 1.00 0.42 H new ATOM 0 HD2 ARG A 35 9.299 -7.968 -5.325 1.00 0.64 H new ATOM 0 HD3 ARG A 35 10.761 -7.055 -5.011 1.00 0.64 H new ATOM 0 HE ARG A 35 9.651 -9.266 -3.429 1.00 1.40 H new ATOM 0 HH11 ARG A 35 12.243 -6.839 -3.476 1.00 2.96 H new ATOM 0 HH12 ARG A 35 13.055 -7.630 -2.121 1.00 2.96 H new ATOM 0 HH21 ARG A 35 10.633 -10.073 -1.719 1.00 3.06 H new ATOM 0 HH22 ARG A 35 12.169 -9.407 -1.155 1.00 3.06 H new ATOM 138 N VAL A 36 7.515 -3.246 -2.808 1.00 0.27 N ATOM 139 CA VAL A 36 6.105 -2.989 -2.523 1.00 0.27 C ATOM 140 C VAL A 36 5.684 -1.723 -3.269 1.00 0.28 C ATOM 141 O VAL A 36 4.672 -1.746 -3.968 1.00 0.31 O ATOM 142 CB VAL A 36 5.863 -2.869 -1.005 1.00 0.29 C ATOM 143 CG1 VAL A 36 4.469 -2.323 -0.671 1.00 0.34 C ATOM 144 CG2 VAL A 36 6.015 -4.249 -0.353 1.00 0.28 C ATOM 0 H VAL A 36 8.123 -3.164 -1.993 1.00 0.27 H new ATOM 0 HA VAL A 36 5.496 -3.824 -2.868 1.00 0.27 H new ATOM 0 HB VAL A 36 6.601 -2.166 -0.619 1.00 0.29 H new ATOM 0 HG11 VAL A 36 4.353 -2.259 0.411 1.00 0.34 H new ATOM 0 HG12 VAL A 36 4.353 -1.331 -1.107 1.00 0.34 H new ATOM 0 HG13 VAL A 36 3.710 -2.990 -1.079 1.00 0.34 H new ATOM 0 HG21 VAL A 36 5.844 -4.165 0.720 1.00 0.28 H new ATOM 0 HG22 VAL A 36 5.287 -4.937 -0.784 1.00 0.28 H new ATOM 0 HG23 VAL A 36 7.022 -4.627 -0.532 1.00 0.28 H new ATOM 154 N THR A 37 6.493 -0.650 -3.227 1.00 0.28 N ATOM 155 CA THR A 37 6.195 0.585 -3.970 1.00 0.30 C ATOM 156 C THR A 37 6.031 0.338 -5.468 1.00 0.33 C ATOM 157 O THR A 37 5.102 0.869 -6.075 1.00 0.38 O ATOM 158 CB THR A 37 7.244 1.684 -3.734 1.00 0.32 C ATOM 159 OG1 THR A 37 7.327 2.073 -2.391 1.00 0.34 O ATOM 160 CG2 THR A 37 6.984 2.973 -4.514 1.00 0.36 C ATOM 0 H THR A 37 7.357 -0.614 -2.687 1.00 0.28 H new ATOM 0 HA THR A 37 5.242 0.936 -3.574 1.00 0.30 H new ATOM 0 HB THR A 37 8.165 1.212 -4.077 1.00 0.32 H new ATOM 0 HG1 THR A 37 7.611 1.309 -1.846 1.00 0.34 H new ATOM 0 HG21 THR A 37 7.768 3.697 -4.292 1.00 0.36 H new ATOM 0 HG22 THR A 37 6.981 2.757 -5.582 1.00 0.36 H new ATOM 0 HG23 THR A 37 6.017 3.385 -4.224 1.00 0.36 H new ATOM 168 N GLN A 38 6.874 -0.501 -6.067 1.00 0.32 N ATOM 169 CA GLN A 38 6.826 -0.777 -7.502 1.00 0.35 C ATOM 170 C GLN A 38 5.523 -1.456 -7.931 1.00 0.36 C ATOM 171 O GLN A 38 4.947 -1.052 -8.945 1.00 0.46 O ATOM 172 CB GLN A 38 8.019 -1.642 -7.924 1.00 0.38 C ATOM 173 CG GLN A 38 9.409 -0.981 -7.896 1.00 0.52 C ATOM 174 CD GLN A 38 9.428 0.545 -7.810 1.00 0.90 C ATOM 175 OE1 GLN A 38 9.240 1.266 -8.786 1.00 2.04 O ATOM 176 NE2 GLN A 38 9.625 1.076 -6.625 1.00 0.73 N ATOM 0 H GLN A 38 7.608 -1.008 -5.573 1.00 0.32 H new ATOM 0 HA GLN A 38 6.873 0.189 -8.004 1.00 0.35 H new ATOM 0 HB2 GLN A 38 8.048 -2.518 -7.276 1.00 0.38 H new ATOM 0 HB3 GLN A 38 7.835 -2.001 -8.937 1.00 0.38 H new ATOM 0 HG2 GLN A 38 9.961 -1.379 -7.045 1.00 0.52 H new ATOM 0 HG3 GLN A 38 9.949 -1.280 -8.794 1.00 0.52 H new ATOM 0 HE21 GLN A 38 9.781 0.474 -5.816 1.00 0.73 H new ATOM 0 HE22 GLN A 38 9.622 2.090 -6.514 1.00 0.73 H new ATOM 185 N ILE A 39 5.028 -2.436 -7.165 1.00 0.32 N ATOM 186 CA ILE A 39 3.768 -3.114 -7.513 1.00 0.32 C ATOM 187 C ILE A 39 2.564 -2.211 -7.190 1.00 0.32 C ATOM 188 O ILE A 39 1.566 -2.211 -7.910 1.00 0.32 O ATOM 189 CB ILE A 39 3.657 -4.513 -6.862 1.00 0.34 C ATOM 190 CG1 ILE A 39 4.931 -5.365 -7.076 1.00 0.31 C ATOM 191 CG2 ILE A 39 2.440 -5.220 -7.486 1.00 0.39 C ATOM 192 CD1 ILE A 39 4.913 -6.722 -6.362 1.00 0.48 C ATOM 0 H ILE A 39 5.471 -2.775 -6.311 1.00 0.32 H new ATOM 0 HA ILE A 39 3.766 -3.291 -8.589 1.00 0.32 H new ATOM 0 HB ILE A 39 3.540 -4.395 -5.785 1.00 0.34 H new ATOM 0 HG12 ILE A 39 5.066 -5.532 -8.145 1.00 0.31 H new ATOM 0 HG13 ILE A 39 5.795 -4.798 -6.730 1.00 0.31 H new ATOM 0 HG21 ILE A 39 2.332 -6.212 -7.048 1.00 0.39 H new ATOM 0 HG22 ILE A 39 1.540 -4.637 -7.290 1.00 0.39 H new ATOM 0 HG23 ILE A 39 2.585 -5.312 -8.562 1.00 0.39 H new ATOM 0 HD11 ILE A 39 5.843 -7.253 -6.566 1.00 0.48 H new ATOM 0 HD12 ILE A 39 4.812 -6.567 -5.288 1.00 0.48 H new ATOM 0 HD13 ILE A 39 4.072 -7.313 -6.724 1.00 0.48 H new ATOM 204 N LEU A 40 2.675 -1.350 -6.177 1.00 0.33 N ATOM 205 CA LEU A 40 1.674 -0.319 -5.892 1.00 0.34 C ATOM 206 C LEU A 40 1.473 0.670 -7.049 1.00 0.33 C ATOM 207 O LEU A 40 0.325 0.983 -7.365 1.00 0.33 O ATOM 208 CB LEU A 40 2.041 0.409 -4.591 1.00 0.43 C ATOM 209 CG LEU A 40 1.751 -0.431 -3.335 1.00 0.51 C ATOM 210 CD1 LEU A 40 2.162 0.366 -2.099 1.00 0.67 C ATOM 211 CD2 LEU A 40 0.280 -0.829 -3.182 1.00 0.42 C ATOM 0 H LEU A 40 3.463 -1.348 -5.529 1.00 0.33 H new ATOM 0 HA LEU A 40 0.715 -0.822 -5.770 1.00 0.34 H new ATOM 0 HB2 LEU A 40 3.099 0.669 -4.612 1.00 0.43 H new ATOM 0 HB3 LEU A 40 1.484 1.344 -4.534 1.00 0.43 H new ATOM 0 HG LEU A 40 2.324 -1.352 -3.441 1.00 0.51 H new ATOM 0 HD11 LEU A 40 1.960 -0.222 -1.203 1.00 0.67 H new ATOM 0 HD12 LEU A 40 3.227 0.594 -2.151 1.00 0.67 H new ATOM 0 HD13 LEU A 40 1.593 1.295 -2.059 1.00 0.67 H new ATOM 0 HD21 LEU A 40 0.155 -1.419 -2.274 1.00 0.42 H new ATOM 0 HD22 LEU A 40 -0.335 0.069 -3.119 1.00 0.42 H new ATOM 0 HD23 LEU A 40 -0.028 -1.420 -4.044 1.00 0.42 H new ATOM 223 N LYS A 41 2.539 1.103 -7.735 1.00 0.35 N ATOM 224 CA LYS A 41 2.427 1.992 -8.913 1.00 0.40 C ATOM 225 C LYS A 41 1.628 1.382 -10.057 1.00 0.41 C ATOM 226 O LYS A 41 1.084 2.122 -10.873 1.00 0.53 O ATOM 227 CB LYS A 41 3.792 2.455 -9.435 1.00 0.46 C ATOM 228 CG LYS A 41 4.556 3.125 -8.299 1.00 0.57 C ATOM 229 CD LYS A 41 5.297 4.409 -8.682 1.00 0.93 C ATOM 230 CE LYS A 41 6.091 4.836 -7.449 1.00 1.21 C ATOM 231 NZ LYS A 41 6.669 6.195 -7.589 1.00 1.85 N ATOM 0 H LYS A 41 3.499 0.853 -7.497 1.00 0.35 H new ATOM 0 HA LYS A 41 1.879 2.860 -8.546 1.00 0.40 H new ATOM 0 HB2 LYS A 41 4.356 1.605 -9.819 1.00 0.46 H new ATOM 0 HB3 LYS A 41 3.662 3.151 -10.263 1.00 0.46 H new ATOM 0 HG2 LYS A 41 3.855 3.354 -7.496 1.00 0.57 H new ATOM 0 HG3 LYS A 41 5.278 2.413 -7.898 1.00 0.57 H new ATOM 0 HD2 LYS A 41 5.960 4.236 -9.530 1.00 0.93 H new ATOM 0 HD3 LYS A 41 4.595 5.188 -8.980 1.00 0.93 H new ATOM 0 HE2 LYS A 41 5.441 4.809 -6.575 1.00 1.21 H new ATOM 0 HE3 LYS A 41 6.893 4.120 -7.271 1.00 1.21 H new ATOM 0 HZ1 LYS A 41 7.198 6.438 -6.727 1.00 1.85 H new ATOM 0 HZ2 LYS A 41 7.311 6.217 -8.407 1.00 1.85 H new ATOM 0 HZ3 LYS A 41 5.904 6.885 -7.732 1.00 1.85 H new ATOM 245 N GLU A 42 1.567 0.055 -10.128 1.00 0.35 N ATOM 246 CA GLU A 42 0.908 -0.724 -11.136 1.00 0.37 C ATOM 247 C GLU A 42 -0.504 -1.152 -10.795 1.00 0.35 C ATOM 248 O GLU A 42 -1.353 -1.205 -11.688 1.00 0.38 O ATOM 249 CB GLU A 42 1.735 -1.970 -11.256 1.00 0.37 C ATOM 250 CG GLU A 42 3.015 -1.873 -12.038 1.00 0.46 C ATOM 251 CD GLU A 42 3.871 -3.150 -12.019 1.00 0.93 C ATOM 252 OE1 GLU A 42 3.331 -4.284 -12.110 1.00 1.96 O ATOM 253 OE2 GLU A 42 5.118 -3.010 -11.952 1.00 1.78 O ATOM 0 H GLU A 42 2.014 -0.533 -9.425 1.00 0.35 H new ATOM 0 HA GLU A 42 0.825 -0.118 -12.038 1.00 0.37 H new ATOM 0 HB2 GLU A 42 1.979 -2.312 -10.250 1.00 0.37 H new ATOM 0 HB3 GLU A 42 1.117 -2.743 -11.714 1.00 0.37 H new ATOM 0 HG2 GLU A 42 2.776 -1.626 -13.072 1.00 0.46 H new ATOM 0 HG3 GLU A 42 3.607 -1.048 -11.642 1.00 0.46 H new ATOM 260 N LYS A 43 -0.777 -1.452 -9.519 1.00 0.32 N ATOM 261 CA LYS A 43 -2.153 -1.655 -9.106 1.00 0.31 C ATOM 262 C LYS A 43 -2.909 -0.333 -8.976 1.00 0.33 C ATOM 263 O LYS A 43 -4.134 -0.328 -9.110 1.00 0.39 O ATOM 264 CB LYS A 43 -2.266 -2.521 -7.847 1.00 0.28 C ATOM 265 CG LYS A 43 -1.570 -3.887 -7.848 1.00 0.30 C ATOM 266 CD LYS A 43 -1.890 -4.743 -9.078 1.00 0.45 C ATOM 267 CE LYS A 43 -0.890 -5.901 -9.202 1.00 0.69 C ATOM 268 NZ LYS A 43 -0.941 -6.550 -10.534 1.00 1.31 N ATOM 0 H LYS A 43 -0.080 -1.555 -8.781 1.00 0.32 H new ATOM 0 HA LYS A 43 -2.640 -2.218 -9.903 1.00 0.31 H new ATOM 0 HB2 LYS A 43 -1.871 -1.946 -7.010 1.00 0.28 H new ATOM 0 HB3 LYS A 43 -3.325 -2.686 -7.649 1.00 0.28 H new ATOM 0 HG2 LYS A 43 -0.492 -3.735 -7.793 1.00 0.30 H new ATOM 0 HG3 LYS A 43 -1.861 -4.433 -6.951 1.00 0.30 H new ATOM 0 HD2 LYS A 43 -2.903 -5.137 -9.001 1.00 0.45 H new ATOM 0 HD3 LYS A 43 -1.855 -4.127 -9.976 1.00 0.45 H new ATOM 0 HE2 LYS A 43 0.118 -5.528 -9.021 1.00 0.69 H new ATOM 0 HE3 LYS A 43 -1.099 -6.643 -8.431 1.00 0.69 H new ATOM 0 HZ1 LYS A 43 -0.249 -7.325 -10.569 1.00 1.31 H new ATOM 0 HZ2 LYS A 43 -1.895 -6.930 -10.699 1.00 1.31 H new ATOM 0 HZ3 LYS A 43 -0.715 -5.851 -11.270 1.00 1.31 H new ATOM 282 N PHE A 44 -2.184 0.779 -8.781 1.00 0.32 N ATOM 283 CA PHE A 44 -2.758 2.120 -8.653 1.00 0.32 C ATOM 284 C PHE A 44 -2.164 3.263 -9.517 1.00 0.36 C ATOM 285 O PHE A 44 -1.889 4.347 -9.003 1.00 0.37 O ATOM 286 CB PHE A 44 -2.870 2.471 -7.157 1.00 0.30 C ATOM 287 CG PHE A 44 -3.527 1.407 -6.297 1.00 0.28 C ATOM 288 CD1 PHE A 44 -4.929 1.333 -6.245 1.00 1.60 C ATOM 289 CD2 PHE A 44 -2.752 0.463 -5.592 1.00 1.41 C ATOM 290 CE1 PHE A 44 -5.553 0.326 -5.492 1.00 1.62 C ATOM 291 CE2 PHE A 44 -3.374 -0.543 -4.834 1.00 1.39 C ATOM 292 CZ PHE A 44 -4.775 -0.608 -4.787 1.00 0.33 C ATOM 0 H PHE A 44 -1.167 0.768 -8.707 1.00 0.32 H new ATOM 0 HA PHE A 44 -3.744 2.051 -9.112 1.00 0.32 H new ATOM 0 HB2 PHE A 44 -1.870 2.665 -6.769 1.00 0.30 H new ATOM 0 HB3 PHE A 44 -3.435 3.398 -7.058 1.00 0.30 H new ATOM 0 HD1 PHE A 44 -5.527 2.052 -6.785 1.00 1.60 H new ATOM 0 HD2 PHE A 44 -1.674 0.514 -5.635 1.00 1.41 H new ATOM 0 HE1 PHE A 44 -6.631 0.269 -5.454 1.00 1.62 H new ATOM 0 HE2 PHE A 44 -2.778 -1.262 -4.291 1.00 1.39 H new ATOM 0 HZ PHE A 44 -5.258 -1.380 -4.206 1.00 0.33 H new ATOM 302 N PRO A 45 -2.027 3.099 -10.845 1.00 0.42 N ATOM 303 CA PRO A 45 -1.543 4.138 -11.766 1.00 0.50 C ATOM 304 C PRO A 45 -2.481 5.339 -11.943 1.00 0.52 C ATOM 305 O PRO A 45 -2.024 6.398 -12.374 1.00 0.62 O ATOM 306 CB PRO A 45 -1.285 3.418 -13.097 1.00 0.56 C ATOM 307 CG PRO A 45 -2.212 2.209 -13.027 1.00 0.51 C ATOM 308 CD PRO A 45 -2.169 1.849 -11.555 1.00 0.43 C ATOM 0 HA PRO A 45 -0.644 4.595 -11.352 1.00 0.50 H new ATOM 0 HB2 PRO A 45 -1.518 4.055 -13.951 1.00 0.56 H new ATOM 0 HB3 PRO A 45 -0.241 3.120 -13.197 1.00 0.56 H new ATOM 0 HG2 PRO A 45 -3.222 2.452 -13.356 1.00 0.51 H new ATOM 0 HG3 PRO A 45 -1.860 1.391 -13.656 1.00 0.51 H new ATOM 0 HD2 PRO A 45 -3.079 1.330 -11.253 1.00 0.43 H new ATOM 0 HD3 PRO A 45 -1.335 1.181 -11.341 1.00 0.43 H new ATOM 316 N ARG A 46 -3.772 5.227 -11.604 1.00 0.48 N ATOM 317 CA ARG A 46 -4.703 6.370 -11.579 1.00 0.55 C ATOM 318 C ARG A 46 -4.658 7.209 -10.299 1.00 0.45 C ATOM 319 O ARG A 46 -5.328 8.245 -10.225 1.00 0.58 O ATOM 320 CB ARG A 46 -6.121 5.881 -11.867 1.00 0.69 C ATOM 321 CG ARG A 46 -6.320 5.706 -13.375 1.00 1.15 C ATOM 322 CD ARG A 46 -5.580 4.571 -14.089 1.00 1.82 C ATOM 323 NE ARG A 46 -5.963 3.241 -13.598 1.00 3.06 N ATOM 324 CZ ARG A 46 -5.830 2.116 -14.271 1.00 4.34 C ATOM 325 NH1 ARG A 46 -5.246 2.052 -15.430 1.00 4.92 N ATOM 326 NH2 ARG A 46 -6.275 0.991 -13.807 1.00 5.66 N ATOM 0 H ARG A 46 -4.204 4.342 -11.339 1.00 0.48 H new ATOM 0 HA ARG A 46 -4.370 7.051 -12.363 1.00 0.55 H new ATOM 0 HB2 ARG A 46 -6.299 4.934 -11.356 1.00 0.69 H new ATOM 0 HB3 ARG A 46 -6.847 6.595 -11.477 1.00 0.69 H new ATOM 0 HG2 ARG A 46 -7.386 5.569 -13.554 1.00 1.15 H new ATOM 0 HG3 ARG A 46 -6.034 6.641 -13.857 1.00 1.15 H new ATOM 0 HD2 ARG A 46 -5.781 4.630 -15.159 1.00 1.82 H new ATOM 0 HD3 ARG A 46 -4.506 4.706 -13.959 1.00 1.82 H new ATOM 0 HE ARG A 46 -6.364 3.184 -12.662 1.00 3.06 H new ATOM 0 HH11 ARG A 46 -4.866 2.897 -15.857 1.00 4.92 H new ATOM 0 HH12 ARG A 46 -5.167 1.157 -15.913 1.00 4.92 H new ATOM 0 HH21 ARG A 46 -6.741 0.962 -12.900 1.00 5.66 H new ATOM 0 HH22 ARG A 46 -6.159 0.134 -14.348 1.00 5.66 H new ATOM 340 N ALA A 47 -3.877 6.777 -9.311 1.00 0.31 N ATOM 341 CA ALA A 47 -3.748 7.444 -8.028 1.00 0.28 C ATOM 342 C ALA A 47 -3.158 8.853 -8.126 1.00 0.27 C ATOM 343 O ALA A 47 -2.280 9.135 -8.950 1.00 0.41 O ATOM 344 CB ALA A 47 -2.931 6.547 -7.102 1.00 0.34 C ATOM 0 H ALA A 47 -3.306 5.935 -9.387 1.00 0.31 H new ATOM 0 HA ALA A 47 -4.747 7.596 -7.619 1.00 0.28 H new ATOM 0 HB1 ALA A 47 -2.822 7.030 -6.131 1.00 0.34 H new ATOM 0 HB2 ALA A 47 -3.441 5.592 -6.977 1.00 0.34 H new ATOM 0 HB3 ALA A 47 -1.946 6.378 -7.536 1.00 0.34 H new ATOM 350 N THR A 48 -3.618 9.727 -7.232 1.00 0.24 N ATOM 351 CA THR A 48 -3.061 11.073 -7.052 1.00 0.28 C ATOM 352 C THR A 48 -1.994 11.084 -5.958 1.00 0.38 C ATOM 353 O THR A 48 -0.995 11.795 -6.112 1.00 0.68 O ATOM 354 CB THR A 48 -4.154 12.098 -6.763 1.00 0.41 C ATOM 355 OG1 THR A 48 -4.889 11.706 -5.634 1.00 0.52 O ATOM 356 CG2 THR A 48 -5.132 12.265 -7.923 1.00 0.53 C ATOM 0 H THR A 48 -4.395 9.522 -6.605 1.00 0.24 H new ATOM 0 HA THR A 48 -2.585 11.358 -7.990 1.00 0.28 H new ATOM 0 HB THR A 48 -3.647 13.049 -6.600 1.00 0.41 H new ATOM 0 HG1 THR A 48 -5.588 12.369 -5.452 1.00 0.52 H new ATOM 0 HG21 THR A 48 -5.886 13.006 -7.659 1.00 0.53 H new ATOM 0 HG22 THR A 48 -4.592 12.597 -8.810 1.00 0.53 H new ATOM 0 HG23 THR A 48 -5.617 11.311 -8.130 1.00 0.53 H new ATOM 364 N ALA A 49 -2.136 10.242 -4.922 1.00 0.30 N ATOM 365 CA ALA A 49 -1.065 9.918 -3.975 1.00 0.27 C ATOM 366 C ALA A 49 -0.705 8.419 -4.019 1.00 0.22 C ATOM 367 O ALA A 49 -1.603 7.581 -4.070 1.00 0.22 O ATOM 368 CB ALA A 49 -1.482 10.365 -2.568 1.00 0.31 C ATOM 0 H ALA A 49 -3.012 9.762 -4.718 1.00 0.30 H new ATOM 0 HA ALA A 49 -0.162 10.458 -4.260 1.00 0.27 H new ATOM 0 HB1 ALA A 49 -0.688 10.126 -1.860 1.00 0.31 H new ATOM 0 HB2 ALA A 49 -1.659 11.441 -2.565 1.00 0.31 H new ATOM 0 HB3 ALA A 49 -2.396 9.846 -2.277 1.00 0.31 H new ATOM 374 N ILE A 50 0.592 8.091 -3.979 1.00 0.22 N ATOM 375 CA ILE A 50 1.155 6.732 -3.838 1.00 0.22 C ATOM 376 C ILE A 50 2.574 6.811 -3.248 1.00 0.26 C ATOM 377 O ILE A 50 3.522 7.219 -3.929 1.00 0.35 O ATOM 378 CB ILE A 50 1.203 5.937 -5.180 1.00 0.30 C ATOM 379 CG1 ILE A 50 1.291 6.828 -6.443 1.00 0.44 C ATOM 380 CG2 ILE A 50 0.022 4.960 -5.275 1.00 0.25 C ATOM 381 CD1 ILE A 50 1.632 6.055 -7.723 1.00 0.61 C ATOM 0 H ILE A 50 1.321 8.801 -4.047 1.00 0.22 H new ATOM 0 HA ILE A 50 0.486 6.192 -3.169 1.00 0.22 H new ATOM 0 HB ILE A 50 2.136 5.374 -5.158 1.00 0.30 H new ATOM 0 HG12 ILE A 50 0.339 7.340 -6.582 1.00 0.44 H new ATOM 0 HG13 ILE A 50 2.046 7.597 -6.282 1.00 0.44 H new ATOM 0 HG21 ILE A 50 0.075 4.416 -6.218 1.00 0.25 H new ATOM 0 HG22 ILE A 50 0.066 4.254 -4.446 1.00 0.25 H new ATOM 0 HG23 ILE A 50 -0.915 5.516 -5.229 1.00 0.25 H new ATOM 0 HD11 ILE A 50 1.676 6.746 -8.565 1.00 0.61 H new ATOM 0 HD12 ILE A 50 2.598 5.565 -7.605 1.00 0.61 H new ATOM 0 HD13 ILE A 50 0.864 5.304 -7.910 1.00 0.61 H new ATOM 393 N LYS A 51 2.717 6.398 -1.980 1.00 0.23 N ATOM 394 CA LYS A 51 3.983 6.352 -1.225 1.00 0.26 C ATOM 395 C LYS A 51 4.006 5.280 -0.129 1.00 0.24 C ATOM 396 O LYS A 51 2.948 4.866 0.353 1.00 0.27 O ATOM 397 CB LYS A 51 4.273 7.734 -0.640 1.00 0.33 C ATOM 398 CG LYS A 51 3.225 8.232 0.370 1.00 0.40 C ATOM 399 CD LYS A 51 3.070 9.752 0.304 1.00 0.53 C ATOM 400 CE LYS A 51 2.337 10.127 -0.988 1.00 0.67 C ATOM 401 NZ LYS A 51 2.049 11.572 -1.070 1.00 1.05 N ATOM 0 H LYS A 51 1.923 6.073 -1.428 1.00 0.23 H new ATOM 0 HA LYS A 51 4.767 6.069 -1.927 1.00 0.26 H new ATOM 0 HB2 LYS A 51 5.247 7.711 -0.152 1.00 0.33 H new ATOM 0 HB3 LYS A 51 4.343 8.453 -1.456 1.00 0.33 H new ATOM 0 HG2 LYS A 51 2.265 7.757 0.166 1.00 0.40 H new ATOM 0 HG3 LYS A 51 3.519 7.937 1.378 1.00 0.40 H new ATOM 0 HD2 LYS A 51 2.513 10.111 1.170 1.00 0.53 H new ATOM 0 HD3 LYS A 51 4.049 10.231 0.333 1.00 0.53 H new ATOM 0 HE2 LYS A 51 2.941 9.830 -1.845 1.00 0.67 H new ATOM 0 HE3 LYS A 51 1.403 9.569 -1.048 1.00 0.67 H new ATOM 0 HZ1 LYS A 51 1.553 11.777 -1.961 1.00 1.05 H new ATOM 0 HZ2 LYS A 51 1.450 11.853 -0.267 1.00 1.05 H new ATOM 0 HZ3 LYS A 51 2.941 12.106 -1.040 1.00 1.05 H new ATOM 415 N VAL A 52 5.211 4.865 0.275 1.00 0.23 N ATOM 416 CA VAL A 52 5.477 3.840 1.303 1.00 0.23 C ATOM 417 C VAL A 52 6.543 4.330 2.299 1.00 0.25 C ATOM 418 O VAL A 52 7.406 5.146 1.965 1.00 0.35 O ATOM 419 CB VAL A 52 5.901 2.496 0.653 1.00 0.26 C ATOM 420 CG1 VAL A 52 5.951 1.335 1.655 1.00 0.35 C ATOM 421 CG2 VAL A 52 4.982 2.055 -0.500 1.00 0.31 C ATOM 0 H VAL A 52 6.070 5.248 -0.120 1.00 0.23 H new ATOM 0 HA VAL A 52 4.553 3.667 1.854 1.00 0.23 H new ATOM 0 HB VAL A 52 6.899 2.707 0.269 1.00 0.26 H new ATOM 0 HG11 VAL A 52 6.254 0.423 1.140 1.00 0.35 H new ATOM 0 HG12 VAL A 52 6.670 1.564 2.441 1.00 0.35 H new ATOM 0 HG13 VAL A 52 4.965 1.192 2.096 1.00 0.35 H new ATOM 0 HG21 VAL A 52 5.338 1.109 -0.907 1.00 0.31 H new ATOM 0 HG22 VAL A 52 3.965 1.931 -0.128 1.00 0.31 H new ATOM 0 HG23 VAL A 52 4.991 2.813 -1.283 1.00 0.31 H new ATOM 431 N THR A 53 6.510 3.857 3.547 1.00 0.24 N ATOM 432 CA THR A 53 7.588 4.060 4.527 1.00 0.26 C ATOM 433 C THR A 53 7.801 2.812 5.361 1.00 0.29 C ATOM 434 O THR A 53 6.870 2.335 5.991 1.00 0.35 O ATOM 435 CB THR A 53 7.206 5.234 5.442 1.00 0.33 C ATOM 436 OG1 THR A 53 6.974 6.403 4.678 1.00 0.39 O ATOM 437 CG2 THR A 53 8.231 5.546 6.516 1.00 0.41 C ATOM 0 H THR A 53 5.727 3.316 3.913 1.00 0.24 H new ATOM 0 HA THR A 53 8.516 4.278 3.998 1.00 0.26 H new ATOM 0 HB THR A 53 6.297 4.914 5.952 1.00 0.33 H new ATOM 0 HG1 THR A 53 6.730 7.141 5.275 1.00 0.39 H new ATOM 0 HG21 THR A 53 7.884 6.387 7.117 1.00 0.41 H new ATOM 0 HG22 THR A 53 8.365 4.674 7.156 1.00 0.41 H new ATOM 0 HG23 THR A 53 9.182 5.802 6.048 1.00 0.41 H new ATOM 445 N ASP A 54 9.024 2.293 5.406 1.00 0.29 N ATOM 446 CA ASP A 54 9.394 1.246 6.357 1.00 0.29 C ATOM 447 C ASP A 54 9.374 1.807 7.781 1.00 0.32 C ATOM 448 O ASP A 54 9.908 2.885 8.064 1.00 0.44 O ATOM 449 CB ASP A 54 10.801 0.724 6.008 1.00 0.35 C ATOM 450 CG ASP A 54 11.449 -0.005 7.200 1.00 0.59 C ATOM 451 OD1 ASP A 54 12.521 0.446 7.671 1.00 1.77 O ATOM 452 OD2 ASP A 54 10.858 -0.957 7.746 1.00 1.77 O ATOM 0 H ASP A 54 9.783 2.583 4.789 1.00 0.29 H new ATOM 0 HA ASP A 54 8.680 0.425 6.298 1.00 0.29 H new ATOM 0 HB2 ASP A 54 10.737 0.045 5.157 1.00 0.35 H new ATOM 0 HB3 ASP A 54 11.434 1.558 5.704 1.00 0.35 H new ATOM 457 N ILE A 55 8.786 1.027 8.682 1.00 0.27 N ATOM 458 CA ILE A 55 8.664 1.338 10.107 1.00 0.36 C ATOM 459 C ILE A 55 9.028 0.128 10.989 1.00 0.47 C ATOM 460 O ILE A 55 8.676 0.097 12.170 1.00 0.64 O ATOM 461 CB ILE A 55 7.284 1.987 10.393 1.00 0.38 C ATOM 462 CG1 ILE A 55 6.108 1.050 10.029 1.00 0.32 C ATOM 463 CG2 ILE A 55 7.181 3.357 9.689 1.00 0.41 C ATOM 464 CD1 ILE A 55 4.746 1.748 9.918 1.00 0.34 C ATOM 0 H ILE A 55 8.366 0.131 8.435 1.00 0.27 H new ATOM 0 HA ILE A 55 9.402 2.089 10.388 1.00 0.36 H new ATOM 0 HB ILE A 55 7.207 2.154 11.467 1.00 0.38 H new ATOM 0 HG12 ILE A 55 6.330 0.562 9.080 1.00 0.32 H new ATOM 0 HG13 ILE A 55 6.039 0.265 10.782 1.00 0.32 H new ATOM 0 HG21 ILE A 55 6.208 3.801 9.898 1.00 0.41 H new ATOM 0 HG22 ILE A 55 7.967 4.016 10.058 1.00 0.41 H new ATOM 0 HG23 ILE A 55 7.295 3.223 8.613 1.00 0.41 H new ATOM 0 HD11 ILE A 55 3.982 1.015 9.660 1.00 0.34 H new ATOM 0 HD12 ILE A 55 4.496 2.212 10.872 1.00 0.34 H new ATOM 0 HD13 ILE A 55 4.791 2.513 9.143 1.00 0.34 H new ATOM 476 N SER A 56 9.768 -0.847 10.436 1.00 0.52 N ATOM 477 CA SER A 56 10.298 -2.051 11.099 1.00 0.64 C ATOM 478 C SER A 56 11.824 -2.138 10.965 1.00 0.74 C ATOM 479 O SER A 56 12.363 -2.853 10.121 1.00 0.70 O ATOM 480 CB SER A 56 9.553 -3.283 10.584 1.00 0.63 C ATOM 481 OG SER A 56 10.130 -4.514 10.987 1.00 1.34 O ATOM 0 H SER A 56 10.029 -0.814 9.451 1.00 0.52 H new ATOM 0 HA SER A 56 10.117 -1.996 12.172 1.00 0.64 H new ATOM 0 HB2 SER A 56 8.522 -3.245 10.935 1.00 0.63 H new ATOM 0 HB3 SER A 56 9.521 -3.247 9.495 1.00 0.63 H new ATOM 0 HG SER A 56 9.436 -5.091 11.369 1.00 1.34 H new ATOM 487 N GLY A 57 12.563 -1.454 11.839 1.00 1.01 N ATOM 488 CA GLY A 57 14.038 -1.393 11.816 1.00 1.19 C ATOM 489 C GLY A 57 14.752 -2.672 12.271 1.00 1.31 C ATOM 490 O GLY A 57 15.973 -2.677 12.447 1.00 1.85 O ATOM 0 H GLY A 57 12.152 -0.914 12.600 1.00 1.01 H new ATOM 0 HA2 GLY A 57 14.360 -1.158 10.802 1.00 1.19 H new ATOM 0 HA3 GLY A 57 14.362 -0.569 12.452 1.00 1.19 H new ATOM 494 N GLY A 58 13.992 -3.752 12.454 1.00 1.02 N ATOM 495 CA GLY A 58 14.434 -5.050 12.968 1.00 1.23 C ATOM 496 C GLY A 58 14.020 -6.239 12.098 1.00 1.02 C ATOM 497 O GLY A 58 14.554 -7.335 12.285 1.00 1.11 O ATOM 0 H GLY A 58 12.996 -3.745 12.236 1.00 1.02 H new ATOM 0 HA2 GLY A 58 15.520 -5.042 13.060 1.00 1.23 H new ATOM 0 HA3 GLY A 58 14.030 -5.189 13.971 1.00 1.23 H new ATOM 501 N CYS A 59 13.106 -6.044 11.141 1.00 0.86 N ATOM 502 CA CYS A 59 12.699 -7.076 10.182 1.00 0.75 C ATOM 503 C CYS A 59 12.222 -6.519 8.822 1.00 0.75 C ATOM 504 O CYS A 59 12.128 -7.266 7.845 1.00 0.94 O ATOM 505 CB CYS A 59 11.595 -7.919 10.846 1.00 0.98 C ATOM 506 SG CYS A 59 11.426 -9.519 10.001 1.00 1.99 S ATOM 0 H CYS A 59 12.623 -5.155 11.009 1.00 0.86 H new ATOM 0 HA CYS A 59 13.574 -7.680 9.942 1.00 0.75 H new ATOM 0 HB2 CYS A 59 11.834 -8.079 11.897 1.00 0.98 H new ATOM 0 HB3 CYS A 59 10.648 -7.381 10.812 1.00 0.98 H new ATOM 0 HG CYS A 59 11.650 -9.364 8.730 1.00 1.99 H new ATOM 512 N GLY A 60 11.869 -5.231 8.745 1.00 0.67 N ATOM 513 CA GLY A 60 11.090 -4.643 7.650 1.00 0.74 C ATOM 514 C GLY A 60 9.765 -5.377 7.431 1.00 0.73 C ATOM 515 O GLY A 60 9.349 -5.611 6.299 1.00 0.90 O ATOM 0 H GLY A 60 12.124 -4.551 9.461 1.00 0.67 H new ATOM 0 HA2 GLY A 60 10.891 -3.594 7.869 1.00 0.74 H new ATOM 0 HA3 GLY A 60 11.676 -4.672 6.732 1.00 0.74 H new ATOM 519 N ALA A 61 9.138 -5.806 8.528 1.00 0.61 N ATOM 520 CA ALA A 61 7.851 -6.496 8.549 1.00 0.65 C ATOM 521 C ALA A 61 6.651 -5.539 8.713 1.00 0.60 C ATOM 522 O ALA A 61 5.513 -6.002 8.788 1.00 0.92 O ATOM 523 CB ALA A 61 7.904 -7.567 9.643 1.00 0.78 C ATOM 0 H ALA A 61 9.530 -5.676 9.461 1.00 0.61 H new ATOM 0 HA ALA A 61 7.685 -6.968 7.581 1.00 0.65 H new ATOM 0 HB1 ALA A 61 6.953 -8.098 9.679 1.00 0.78 H new ATOM 0 HB2 ALA A 61 8.705 -8.273 9.423 1.00 0.78 H new ATOM 0 HB3 ALA A 61 8.092 -7.094 10.607 1.00 0.78 H new ATOM 529 N MET A 62 6.885 -4.221 8.779 1.00 0.54 N ATOM 530 CA MET A 62 5.873 -3.166 8.837 1.00 0.43 C ATOM 531 C MET A 62 6.177 -2.019 7.887 1.00 0.37 C ATOM 532 O MET A 62 7.317 -1.557 7.816 1.00 0.36 O ATOM 533 CB MET A 62 5.813 -2.530 10.224 1.00 0.59 C ATOM 534 CG MET A 62 5.302 -3.440 11.329 1.00 0.56 C ATOM 535 SD MET A 62 6.406 -3.629 12.745 1.00 1.30 S ATOM 536 CE MET A 62 6.265 -1.931 13.330 1.00 2.01 C ATOM 0 H MET A 62 7.834 -3.847 8.794 1.00 0.54 H new ATOM 0 HA MET A 62 4.938 -3.659 8.570 1.00 0.43 H new ATOM 0 HB2 MET A 62 6.812 -2.185 10.492 1.00 0.59 H new ATOM 0 HB3 MET A 62 5.173 -1.649 10.175 1.00 0.59 H new ATOM 0 HG2 MET A 62 4.347 -3.053 11.683 1.00 0.56 H new ATOM 0 HG3 MET A 62 5.109 -4.426 10.905 1.00 0.56 H new ATOM 0 HE1 MET A 62 6.820 -1.820 14.262 1.00 2.01 H new ATOM 0 HE2 MET A 62 6.674 -1.253 12.581 1.00 2.01 H new ATOM 0 HE3 MET A 62 5.216 -1.691 13.502 1.00 2.01 H new ATOM 546 N TYR A 63 5.120 -1.490 7.272 1.00 0.36 N ATOM 547 CA TYR A 63 5.189 -0.303 6.437 1.00 0.35 C ATOM 548 C TYR A 63 3.957 0.593 6.595 1.00 0.34 C ATOM 549 O TYR A 63 2.824 0.129 6.714 1.00 0.37 O ATOM 550 CB TYR A 63 5.324 -0.708 4.972 1.00 0.40 C ATOM 551 CG TYR A 63 6.566 -1.498 4.597 1.00 0.43 C ATOM 552 CD1 TYR A 63 7.746 -0.871 4.160 1.00 1.99 C ATOM 553 CD2 TYR A 63 6.535 -2.900 4.721 1.00 1.63 C ATOM 554 CE1 TYR A 63 8.896 -1.645 3.919 1.00 2.01 C ATOM 555 CE2 TYR A 63 7.657 -3.683 4.425 1.00 1.63 C ATOM 556 CZ TYR A 63 8.862 -3.051 4.051 1.00 0.48 C ATOM 557 OH TYR A 63 9.988 -3.779 3.822 1.00 0.54 O ATOM 0 H TYR A 63 4.182 -1.883 7.344 1.00 0.36 H new ATOM 0 HA TYR A 63 6.061 0.265 6.759 1.00 0.35 H new ATOM 0 HB2 TYR A 63 4.449 -1.299 4.700 1.00 0.40 H new ATOM 0 HB3 TYR A 63 5.299 0.197 4.365 1.00 0.40 H new ATOM 0 HD1 TYR A 63 7.770 0.198 4.010 1.00 1.99 H new ATOM 0 HD2 TYR A 63 5.627 -3.382 5.051 1.00 1.63 H new ATOM 0 HE1 TYR A 63 9.816 -1.158 3.630 1.00 2.01 H new ATOM 0 HE2 TYR A 63 7.601 -4.760 4.482 1.00 1.63 H new ATOM 0 HH TYR A 63 10.706 -3.184 3.520 1.00 0.54 H new ATOM 567 N GLU A 64 4.196 1.891 6.502 1.00 0.33 N ATOM 568 CA GLU A 64 3.203 2.927 6.238 1.00 0.39 C ATOM 569 C GLU A 64 2.932 2.970 4.733 1.00 0.45 C ATOM 570 O GLU A 64 3.885 2.957 3.957 1.00 0.63 O ATOM 571 CB GLU A 64 3.735 4.285 6.740 1.00 0.57 C ATOM 572 CG GLU A 64 2.592 5.140 7.268 1.00 0.40 C ATOM 573 CD GLU A 64 3.024 6.557 7.682 1.00 0.70 C ATOM 574 OE1 GLU A 64 3.047 6.873 8.899 1.00 1.82 O ATOM 575 OE2 GLU A 64 3.249 7.408 6.788 1.00 1.59 O ATOM 0 H GLU A 64 5.135 2.273 6.614 1.00 0.33 H new ATOM 0 HA GLU A 64 2.272 2.709 6.762 1.00 0.39 H new ATOM 0 HB2 GLU A 64 4.472 4.126 7.527 1.00 0.57 H new ATOM 0 HB3 GLU A 64 4.243 4.806 5.929 1.00 0.57 H new ATOM 0 HG2 GLU A 64 1.820 5.214 6.502 1.00 0.40 H new ATOM 0 HG3 GLU A 64 2.142 4.641 8.126 1.00 0.40 H new ATOM 582 N ILE A 65 1.673 3.018 4.294 1.00 0.39 N ATOM 583 CA ILE A 65 1.309 3.067 2.866 1.00 0.31 C ATOM 584 C ILE A 65 0.185 4.085 2.676 1.00 0.27 C ATOM 585 O ILE A 65 -0.878 3.943 3.278 1.00 0.28 O ATOM 586 CB ILE A 65 0.896 1.668 2.350 1.00 0.33 C ATOM 587 CG1 ILE A 65 2.065 0.660 2.405 1.00 0.43 C ATOM 588 CG2 ILE A 65 0.368 1.770 0.903 1.00 0.34 C ATOM 589 CD1 ILE A 65 1.667 -0.799 2.152 1.00 0.60 C ATOM 0 H ILE A 65 0.867 3.024 4.919 1.00 0.39 H new ATOM 0 HA ILE A 65 2.175 3.378 2.281 1.00 0.31 H new ATOM 0 HB ILE A 65 0.108 1.301 3.007 1.00 0.33 H new ATOM 0 HG12 ILE A 65 2.813 0.951 1.667 1.00 0.43 H new ATOM 0 HG13 ILE A 65 2.540 0.728 3.384 1.00 0.43 H new ATOM 0 HG21 ILE A 65 0.080 0.780 0.550 1.00 0.34 H new ATOM 0 HG22 ILE A 65 -0.499 2.430 0.878 1.00 0.34 H new ATOM 0 HG23 ILE A 65 1.149 2.172 0.258 1.00 0.34 H new ATOM 0 HD11 ILE A 65 2.552 -1.433 2.210 1.00 0.60 H new ATOM 0 HD12 ILE A 65 0.944 -1.115 2.904 1.00 0.60 H new ATOM 0 HD13 ILE A 65 1.222 -0.888 1.161 1.00 0.60 H new ATOM 601 N LYS A 66 0.397 5.093 1.824 1.00 0.24 N ATOM 602 CA LYS A 66 -0.542 6.205 1.605 1.00 0.25 C ATOM 603 C LYS A 66 -0.892 6.314 0.126 1.00 0.29 C ATOM 604 O LYS A 66 -0.030 6.622 -0.699 1.00 0.40 O ATOM 605 CB LYS A 66 0.030 7.496 2.240 1.00 0.38 C ATOM 606 CG LYS A 66 -0.292 7.549 3.744 1.00 0.79 C ATOM 607 CD LYS A 66 0.562 8.506 4.582 1.00 1.41 C ATOM 608 CE LYS A 66 0.065 8.442 6.038 1.00 1.97 C ATOM 609 NZ LYS A 66 1.007 9.092 6.974 1.00 2.76 N ATOM 0 H LYS A 66 1.241 5.163 1.255 1.00 0.24 H new ATOM 0 HA LYS A 66 -1.492 6.022 2.108 1.00 0.25 H new ATOM 0 HB2 LYS A 66 1.109 7.533 2.092 1.00 0.38 H new ATOM 0 HB3 LYS A 66 -0.390 8.370 1.742 1.00 0.38 H new ATOM 0 HG2 LYS A 66 -1.338 7.831 3.861 1.00 0.79 H new ATOM 0 HG3 LYS A 66 -0.184 6.545 4.154 1.00 0.79 H new ATOM 0 HD2 LYS A 66 1.614 8.225 4.526 1.00 1.41 H new ATOM 0 HD3 LYS A 66 0.483 9.523 4.197 1.00 1.41 H new ATOM 0 HE2 LYS A 66 -0.909 8.926 6.110 1.00 1.97 H new ATOM 0 HE3 LYS A 66 -0.074 7.401 6.328 1.00 1.97 H new ATOM 0 HZ1 LYS A 66 0.669 8.967 7.949 1.00 2.76 H new ATOM 0 HZ2 LYS A 66 1.948 8.659 6.876 1.00 2.76 H new ATOM 0 HZ3 LYS A 66 1.068 10.107 6.756 1.00 2.76 H new ATOM 623 N ILE A 67 -2.154 6.011 -0.190 1.00 0.23 N ATOM 624 CA ILE A 67 -2.739 5.982 -1.527 1.00 0.22 C ATOM 625 C ILE A 67 -3.932 6.954 -1.575 1.00 0.25 C ATOM 626 O ILE A 67 -4.557 7.239 -0.554 1.00 0.28 O ATOM 627 CB ILE A 67 -3.132 4.550 -1.966 1.00 0.23 C ATOM 628 CG1 ILE A 67 -2.058 3.523 -1.536 1.00 0.22 C ATOM 629 CG2 ILE A 67 -3.400 4.514 -3.482 1.00 0.25 C ATOM 630 CD1 ILE A 67 -1.925 2.248 -2.367 1.00 0.26 C ATOM 0 H ILE A 67 -2.835 5.764 0.529 1.00 0.23 H new ATOM 0 HA ILE A 67 -1.988 6.309 -2.246 1.00 0.22 H new ATOM 0 HB ILE A 67 -4.056 4.267 -1.461 1.00 0.23 H new ATOM 0 HG12 ILE A 67 -1.092 4.027 -1.537 1.00 0.22 H new ATOM 0 HG13 ILE A 67 -2.264 3.233 -0.506 1.00 0.22 H new ATOM 0 HG21 ILE A 67 -3.675 3.502 -3.779 1.00 0.25 H new ATOM 0 HG22 ILE A 67 -4.214 5.197 -3.724 1.00 0.25 H new ATOM 0 HG23 ILE A 67 -2.500 4.817 -4.018 1.00 0.25 H new ATOM 0 HD11 ILE A 67 -1.135 1.623 -1.950 1.00 0.26 H new ATOM 0 HD12 ILE A 67 -2.868 1.702 -2.348 1.00 0.26 H new ATOM 0 HD13 ILE A 67 -1.677 2.509 -3.396 1.00 0.26 H new ATOM 642 N GLU A 68 -4.294 7.447 -2.751 1.00 0.26 N ATOM 643 CA GLU A 68 -5.567 8.126 -3.036 1.00 0.26 C ATOM 644 C GLU A 68 -5.837 7.991 -4.531 1.00 0.27 C ATOM 645 O GLU A 68 -4.946 8.295 -5.312 1.00 0.36 O ATOM 646 CB GLU A 68 -5.421 9.594 -2.636 1.00 0.29 C ATOM 647 CG GLU A 68 -6.642 10.499 -2.895 1.00 0.35 C ATOM 648 CD GLU A 68 -6.610 11.799 -2.068 1.00 0.57 C ATOM 649 OE1 GLU A 68 -7.253 11.855 -0.990 1.00 2.06 O ATOM 650 OE2 GLU A 68 -5.938 12.787 -2.452 1.00 1.48 O ATOM 0 H GLU A 68 -3.690 7.387 -3.571 1.00 0.26 H new ATOM 0 HA GLU A 68 -6.398 7.691 -2.480 1.00 0.26 H new ATOM 0 HB2 GLU A 68 -5.183 9.637 -1.573 1.00 0.29 H new ATOM 0 HB3 GLU A 68 -4.567 10.011 -3.170 1.00 0.29 H new ATOM 0 HG2 GLU A 68 -6.684 10.749 -3.955 1.00 0.35 H new ATOM 0 HG3 GLU A 68 -7.553 9.948 -2.661 1.00 0.35 H new ATOM 657 N SER A 69 -7.000 7.495 -4.955 1.00 0.23 N ATOM 658 CA SER A 69 -7.268 7.207 -6.375 1.00 0.25 C ATOM 659 C SER A 69 -8.744 7.198 -6.692 1.00 0.24 C ATOM 660 O SER A 69 -9.556 6.788 -5.868 1.00 0.24 O ATOM 661 CB SER A 69 -6.731 5.828 -6.764 1.00 0.29 C ATOM 662 OG SER A 69 -6.779 5.671 -8.171 1.00 0.38 O ATOM 0 H SER A 69 -7.780 7.281 -4.334 1.00 0.23 H new ATOM 0 HA SER A 69 -6.772 8.001 -6.932 1.00 0.25 H new ATOM 0 HB2 SER A 69 -5.706 5.715 -6.412 1.00 0.29 H new ATOM 0 HB3 SER A 69 -7.322 5.049 -6.282 1.00 0.29 H new ATOM 0 HG SER A 69 -6.617 4.732 -8.401 1.00 0.38 H new ATOM 668 N GLU A 70 -9.075 7.605 -7.916 1.00 0.29 N ATOM 669 CA GLU A 70 -10.442 7.788 -8.404 1.00 0.32 C ATOM 670 C GLU A 70 -11.297 6.507 -8.299 1.00 0.36 C ATOM 671 O GLU A 70 -12.503 6.566 -8.084 1.00 0.57 O ATOM 672 CB GLU A 70 -10.353 8.305 -9.849 1.00 0.47 C ATOM 673 CG GLU A 70 -11.418 9.359 -10.151 1.00 1.53 C ATOM 674 CD GLU A 70 -12.835 8.793 -10.325 1.00 2.90 C ATOM 675 OE1 GLU A 70 -13.816 9.430 -9.869 1.00 3.89 O ATOM 676 OE2 GLU A 70 -12.988 7.729 -10.977 1.00 4.02 O ATOM 0 H GLU A 70 -8.373 7.825 -8.622 1.00 0.29 H new ATOM 0 HA GLU A 70 -10.956 8.513 -7.773 1.00 0.32 H new ATOM 0 HB2 GLU A 70 -9.364 8.730 -10.021 1.00 0.47 H new ATOM 0 HB3 GLU A 70 -10.465 7.469 -10.540 1.00 0.47 H new ATOM 0 HG2 GLU A 70 -11.428 10.090 -9.343 1.00 1.53 H new ATOM 0 HG3 GLU A 70 -11.138 9.892 -11.060 1.00 1.53 H new ATOM 683 N GLU A 71 -10.655 5.337 -8.361 1.00 0.30 N ATOM 684 CA GLU A 71 -11.301 4.024 -8.229 1.00 0.35 C ATOM 685 C GLU A 71 -11.822 3.695 -6.824 1.00 0.37 C ATOM 686 O GLU A 71 -12.665 2.810 -6.677 1.00 0.47 O ATOM 687 CB GLU A 71 -10.330 2.941 -8.708 1.00 0.37 C ATOM 688 CG GLU A 71 -9.222 2.622 -7.691 1.00 0.27 C ATOM 689 CD GLU A 71 -7.929 2.275 -8.441 1.00 0.34 C ATOM 690 OE1 GLU A 71 -7.643 1.077 -8.665 1.00 1.50 O ATOM 691 OE2 GLU A 71 -7.241 3.213 -8.919 1.00 1.75 O ATOM 0 H GLU A 71 -9.648 5.273 -8.508 1.00 0.30 H new ATOM 0 HA GLU A 71 -12.194 4.058 -8.853 1.00 0.35 H new ATOM 0 HB2 GLU A 71 -10.890 2.030 -8.922 1.00 0.37 H new ATOM 0 HB3 GLU A 71 -9.873 3.262 -9.644 1.00 0.37 H new ATOM 0 HG2 GLU A 71 -9.057 3.477 -7.035 1.00 0.27 H new ATOM 0 HG3 GLU A 71 -9.523 1.788 -7.057 1.00 0.27 H new ATOM 698 N PHE A 72 -11.359 4.388 -5.779 1.00 0.33 N ATOM 699 CA PHE A 72 -11.734 4.091 -4.394 1.00 0.37 C ATOM 700 C PHE A 72 -13.104 4.682 -3.994 1.00 0.42 C ATOM 701 O PHE A 72 -13.463 4.708 -2.814 1.00 0.56 O ATOM 702 CB PHE A 72 -10.580 4.500 -3.466 1.00 0.34 C ATOM 703 CG PHE A 72 -9.391 3.558 -3.384 1.00 0.30 C ATOM 704 CD1 PHE A 72 -8.088 4.089 -3.427 1.00 1.63 C ATOM 705 CD2 PHE A 72 -9.568 2.175 -3.163 1.00 1.57 C ATOM 706 CE1 PHE A 72 -6.976 3.251 -3.244 1.00 1.58 C ATOM 707 CE2 PHE A 72 -8.455 1.336 -2.991 1.00 1.62 C ATOM 708 CZ PHE A 72 -7.160 1.877 -3.028 1.00 0.29 C ATOM 0 H PHE A 72 -10.713 5.172 -5.870 1.00 0.33 H new ATOM 0 HA PHE A 72 -11.886 3.017 -4.290 1.00 0.37 H new ATOM 0 HB2 PHE A 72 -10.217 5.476 -3.788 1.00 0.34 H new ATOM 0 HB3 PHE A 72 -10.982 4.625 -2.461 1.00 0.34 H new ATOM 0 HD1 PHE A 72 -7.943 5.145 -3.601 1.00 1.63 H new ATOM 0 HD2 PHE A 72 -10.564 1.760 -3.126 1.00 1.57 H new ATOM 0 HE1 PHE A 72 -5.979 3.664 -3.270 1.00 1.58 H new ATOM 0 HE2 PHE A 72 -8.595 0.277 -2.831 1.00 1.62 H new ATOM 0 HZ PHE A 72 -6.303 1.234 -2.890 1.00 0.29 H new ATOM 718 N LYS A 73 -13.899 5.124 -4.979 1.00 0.39 N ATOM 719 CA LYS A 73 -15.266 5.647 -4.797 1.00 0.43 C ATOM 720 C LYS A 73 -16.313 4.552 -4.613 1.00 0.64 C ATOM 721 O LYS A 73 -17.342 4.780 -3.989 1.00 0.99 O ATOM 722 CB LYS A 73 -15.672 6.564 -5.969 1.00 0.55 C ATOM 723 CG LYS A 73 -15.649 5.838 -7.324 1.00 0.63 C ATOM 724 CD LYS A 73 -15.902 6.788 -8.496 1.00 1.33 C ATOM 725 CE LYS A 73 -15.520 6.035 -9.767 1.00 1.49 C ATOM 726 NZ LYS A 73 -15.588 6.871 -10.983 1.00 2.76 N ATOM 0 H LYS A 73 -13.602 5.129 -5.955 1.00 0.39 H new ATOM 0 HA LYS A 73 -15.239 6.225 -3.873 1.00 0.43 H new ATOM 0 HB2 LYS A 73 -16.673 6.957 -5.788 1.00 0.55 H new ATOM 0 HB3 LYS A 73 -14.997 7.419 -6.008 1.00 0.55 H new ATOM 0 HG2 LYS A 73 -14.683 5.351 -7.456 1.00 0.63 H new ATOM 0 HG3 LYS A 73 -16.405 5.053 -7.326 1.00 0.63 H new ATOM 0 HD2 LYS A 73 -16.948 7.093 -8.527 1.00 1.33 H new ATOM 0 HD3 LYS A 73 -15.308 7.696 -8.392 1.00 1.33 H new ATOM 0 HE2 LYS A 73 -14.508 5.644 -9.659 1.00 1.49 H new ATOM 0 HE3 LYS A 73 -16.182 5.178 -9.886 1.00 1.49 H new ATOM 0 HZ1 LYS A 73 -15.841 6.277 -11.799 1.00 2.76 H new ATOM 0 HZ2 LYS A 73 -16.308 7.610 -10.856 1.00 2.76 H new ATOM 0 HZ3 LYS A 73 -14.663 7.315 -11.151 1.00 2.76 H new ATOM 740 N GLU A 74 -16.045 3.378 -5.176 1.00 0.80 N ATOM 741 CA GLU A 74 -16.990 2.270 -5.358 1.00 1.19 C ATOM 742 C GLU A 74 -16.671 1.084 -4.426 1.00 1.23 C ATOM 743 O GLU A 74 -16.791 -0.082 -4.810 1.00 1.91 O ATOM 744 CB GLU A 74 -17.049 1.915 -6.857 1.00 1.59 C ATOM 745 CG GLU A 74 -15.672 1.527 -7.419 1.00 3.36 C ATOM 746 CD GLU A 74 -15.764 0.879 -8.798 1.00 3.78 C ATOM 747 OE1 GLU A 74 -15.215 1.449 -9.773 1.00 4.83 O ATOM 748 OE2 GLU A 74 -16.349 -0.228 -8.911 1.00 3.71 O ATOM 0 H GLU A 74 -15.117 3.158 -5.538 1.00 0.80 H new ATOM 0 HA GLU A 74 -17.993 2.572 -5.057 1.00 1.19 H new ATOM 0 HB2 GLU A 74 -17.745 1.090 -7.006 1.00 1.59 H new ATOM 0 HB3 GLU A 74 -17.440 2.766 -7.415 1.00 1.59 H new ATOM 0 HG2 GLU A 74 -15.045 2.416 -7.480 1.00 3.36 H new ATOM 0 HG3 GLU A 74 -15.183 0.839 -6.730 1.00 3.36 H new ATOM 755 N LYS A 75 -16.168 1.402 -3.224 1.00 0.69 N ATOM 756 CA LYS A 75 -15.585 0.481 -2.241 1.00 0.65 C ATOM 757 C LYS A 75 -16.008 0.839 -0.827 1.00 0.77 C ATOM 758 O LYS A 75 -15.998 2.012 -0.445 1.00 0.83 O ATOM 759 CB LYS A 75 -14.046 0.564 -2.315 1.00 0.41 C ATOM 760 CG LYS A 75 -13.451 0.196 -3.676 1.00 0.54 C ATOM 761 CD LYS A 75 -13.539 -1.302 -3.980 1.00 0.84 C ATOM 762 CE LYS A 75 -13.301 -1.463 -5.471 1.00 1.27 C ATOM 763 NZ LYS A 75 -13.199 -2.881 -5.874 1.00 1.78 N ATOM 0 H LYS A 75 -16.157 2.367 -2.894 1.00 0.69 H new ATOM 0 HA LYS A 75 -15.937 -0.524 -2.475 1.00 0.65 H new ATOM 0 HB2 LYS A 75 -13.738 1.578 -2.061 1.00 0.41 H new ATOM 0 HB3 LYS A 75 -13.623 -0.097 -1.558 1.00 0.41 H new ATOM 0 HG2 LYS A 75 -13.972 0.751 -4.456 1.00 0.54 H new ATOM 0 HG3 LYS A 75 -12.407 0.507 -3.706 1.00 0.54 H new ATOM 0 HD2 LYS A 75 -12.795 -1.857 -3.408 1.00 0.84 H new ATOM 0 HD3 LYS A 75 -14.516 -1.696 -3.700 1.00 0.84 H new ATOM 0 HE2 LYS A 75 -14.115 -0.990 -6.020 1.00 1.27 H new ATOM 0 HE3 LYS A 75 -12.385 -0.942 -5.748 1.00 1.27 H new ATOM 0 HZ1 LYS A 75 -13.586 -2.998 -6.832 1.00 1.78 H new ATOM 0 HZ2 LYS A 75 -12.201 -3.173 -5.866 1.00 1.78 H new ATOM 0 HZ3 LYS A 75 -13.738 -3.471 -5.208 1.00 1.78 H new ATOM 777 N ARG A 76 -16.258 -0.195 -0.022 1.00 0.90 N ATOM 778 CA ARG A 76 -16.319 -0.118 1.427 1.00 1.02 C ATOM 779 C ARG A 76 -14.950 0.226 2.012 1.00 0.81 C ATOM 780 O ARG A 76 -13.944 0.063 1.324 1.00 0.52 O ATOM 781 CB ARG A 76 -16.741 -1.483 1.973 1.00 1.19 C ATOM 782 CG ARG A 76 -17.725 -2.335 1.151 1.00 1.65 C ATOM 783 CD ARG A 76 -19.093 -1.661 0.966 1.00 2.30 C ATOM 784 NE ARG A 76 -20.035 -2.564 0.277 1.00 2.84 N ATOM 785 CZ ARG A 76 -21.283 -2.820 0.626 1.00 3.24 C ATOM 786 NH1 ARG A 76 -21.913 -2.177 1.560 1.00 3.64 N ATOM 787 NH2 ARG A 76 -21.965 -3.748 0.035 1.00 3.83 N ATOM 0 H ARG A 76 -16.428 -1.136 -0.378 1.00 0.90 H new ATOM 0 HA ARG A 76 -17.032 0.658 1.705 1.00 1.02 H new ATOM 0 HB2 ARG A 76 -15.837 -2.073 2.122 1.00 1.19 H new ATOM 0 HB3 ARG A 76 -17.183 -1.323 2.956 1.00 1.19 H new ATOM 0 HG2 ARG A 76 -17.291 -2.538 0.172 1.00 1.65 H new ATOM 0 HG3 ARG A 76 -17.864 -3.297 1.644 1.00 1.65 H new ATOM 0 HD2 ARG A 76 -19.498 -1.379 1.938 1.00 2.30 H new ATOM 0 HD3 ARG A 76 -18.976 -0.743 0.390 1.00 2.30 H new ATOM 0 HE ARG A 76 -19.686 -3.040 -0.555 1.00 2.84 H new ATOM 0 HH11 ARG A 76 -21.444 -1.428 2.069 1.00 3.64 H new ATOM 0 HH12 ARG A 76 -22.878 -2.420 1.785 1.00 3.64 H new ATOM 0 HH21 ARG A 76 -21.540 -4.295 -0.713 1.00 3.83 H new ATOM 0 HH22 ARG A 76 -22.928 -3.932 0.318 1.00 3.83 H new ATOM 801 N THR A 77 -14.876 0.556 3.295 1.00 1.00 N ATOM 802 CA THR A 77 -13.589 0.714 3.995 1.00 0.93 C ATOM 803 C THR A 77 -12.694 -0.519 3.886 1.00 0.73 C ATOM 804 O THR A 77 -11.567 -0.425 3.398 1.00 0.61 O ATOM 805 CB THR A 77 -13.823 1.041 5.467 1.00 1.04 C ATOM 806 OG1 THR A 77 -14.554 2.246 5.580 1.00 1.22 O ATOM 807 CG2 THR A 77 -12.506 1.239 6.228 1.00 0.99 C ATOM 0 H THR A 77 -15.693 0.722 3.883 1.00 1.00 H new ATOM 0 HA THR A 77 -13.071 1.537 3.503 1.00 0.93 H new ATOM 0 HB THR A 77 -14.367 0.198 5.894 1.00 1.04 H new ATOM 0 HG1 THR A 77 -14.703 2.451 6.527 1.00 1.22 H new ATOM 0 HG21 THR A 77 -12.720 1.470 7.272 1.00 0.99 H new ATOM 0 HG22 THR A 77 -11.913 0.326 6.173 1.00 0.99 H new ATOM 0 HG23 THR A 77 -11.948 2.062 5.781 1.00 0.99 H new ATOM 815 N VAL A 78 -13.219 -1.687 4.261 1.00 0.72 N ATOM 816 CA VAL A 78 -12.502 -2.969 4.144 1.00 0.56 C ATOM 817 C VAL A 78 -12.072 -3.247 2.701 1.00 0.38 C ATOM 818 O VAL A 78 -10.934 -3.649 2.475 1.00 0.29 O ATOM 819 CB VAL A 78 -13.350 -4.115 4.726 1.00 0.71 C ATOM 820 CG1 VAL A 78 -14.683 -4.284 3.988 1.00 0.92 C ATOM 821 CG2 VAL A 78 -12.607 -5.454 4.726 1.00 0.64 C ATOM 0 H VAL A 78 -14.155 -1.776 4.656 1.00 0.72 H new ATOM 0 HA VAL A 78 -11.586 -2.901 4.731 1.00 0.56 H new ATOM 0 HB VAL A 78 -13.550 -3.826 5.758 1.00 0.71 H new ATOM 0 HG11 VAL A 78 -15.245 -5.104 4.435 1.00 0.92 H new ATOM 0 HG12 VAL A 78 -15.261 -3.363 4.066 1.00 0.92 H new ATOM 0 HG13 VAL A 78 -14.492 -4.505 2.938 1.00 0.92 H new ATOM 0 HG21 VAL A 78 -13.250 -6.227 5.147 1.00 0.64 H new ATOM 0 HG22 VAL A 78 -12.339 -5.721 3.704 1.00 0.64 H new ATOM 0 HG23 VAL A 78 -11.702 -5.368 5.328 1.00 0.64 H new ATOM 831 N GLN A 79 -12.927 -2.946 1.715 1.00 0.47 N ATOM 832 CA GLN A 79 -12.579 -3.142 0.304 1.00 0.45 C ATOM 833 C GLN A 79 -11.487 -2.181 -0.189 1.00 0.40 C ATOM 834 O GLN A 79 -10.679 -2.576 -1.027 1.00 0.65 O ATOM 835 CB GLN A 79 -13.816 -3.044 -0.599 1.00 0.64 C ATOM 836 CG GLN A 79 -14.727 -4.276 -0.564 1.00 1.18 C ATOM 837 CD GLN A 79 -15.010 -4.782 -1.979 1.00 1.71 C ATOM 838 OE1 GLN A 79 -14.367 -5.698 -2.478 1.00 2.06 O ATOM 839 NE2 GLN A 79 -15.881 -4.142 -2.722 1.00 1.98 N ATOM 0 H GLN A 79 -13.861 -2.567 1.869 1.00 0.47 H new ATOM 0 HA GLN A 79 -12.172 -4.151 0.239 1.00 0.45 H new ATOM 0 HB2 GLN A 79 -14.397 -2.170 -0.305 1.00 0.64 H new ATOM 0 HB3 GLN A 79 -13.489 -2.879 -1.626 1.00 0.64 H new ATOM 0 HG2 GLN A 79 -14.256 -5.065 0.022 1.00 1.18 H new ATOM 0 HG3 GLN A 79 -15.665 -4.027 -0.068 1.00 1.18 H new ATOM 0 HE21 GLN A 79 -16.426 -3.377 -2.325 1.00 1.98 H new ATOM 0 HE22 GLN A 79 -16.014 -4.410 -3.697 1.00 1.98 H new ATOM 848 N GLN A 80 -11.409 -0.947 0.329 1.00 0.27 N ATOM 849 CA GLN A 80 -10.271 -0.072 0.032 1.00 0.34 C ATOM 850 C GLN A 80 -8.975 -0.703 0.558 1.00 0.41 C ATOM 851 O GLN A 80 -8.047 -0.879 -0.223 1.00 0.52 O ATOM 852 CB GLN A 80 -10.439 1.344 0.608 1.00 0.39 C ATOM 853 CG GLN A 80 -11.609 2.170 0.059 1.00 0.42 C ATOM 854 CD GLN A 80 -11.849 3.390 0.941 1.00 0.81 C ATOM 855 OE1 GLN A 80 -10.927 4.123 1.291 1.00 0.36 O ATOM 856 NE2 GLN A 80 -13.073 3.619 1.366 1.00 1.92 N ATOM 0 H GLN A 80 -12.110 -0.539 0.947 1.00 0.27 H new ATOM 0 HA GLN A 80 -10.223 0.031 -1.052 1.00 0.34 H new ATOM 0 HB2 GLN A 80 -10.557 1.261 1.688 1.00 0.39 H new ATOM 0 HB3 GLN A 80 -9.517 1.897 0.429 1.00 0.39 H new ATOM 0 HG2 GLN A 80 -11.394 2.486 -0.962 1.00 0.42 H new ATOM 0 HG3 GLN A 80 -12.510 1.557 0.019 1.00 0.42 H new ATOM 0 HE21 GLN A 80 -13.837 3.009 1.074 1.00 1.92 H new ATOM 0 HE22 GLN A 80 -13.258 4.406 1.987 1.00 1.92 H new ATOM 865 N HIS A 81 -8.921 -1.105 1.837 1.00 0.39 N ATOM 866 CA HIS A 81 -7.729 -1.721 2.441 1.00 0.43 C ATOM 867 C HIS A 81 -7.286 -2.997 1.707 1.00 0.42 C ATOM 868 O HIS A 81 -6.119 -3.107 1.318 1.00 0.45 O ATOM 869 CB HIS A 81 -7.989 -2.015 3.930 1.00 0.44 C ATOM 870 CG HIS A 81 -8.214 -0.797 4.793 1.00 0.52 C ATOM 871 ND1 HIS A 81 -9.092 -0.700 5.850 1.00 0.62 N ATOM 872 CD2 HIS A 81 -7.541 0.393 4.724 1.00 0.61 C ATOM 873 CE1 HIS A 81 -8.973 0.527 6.382 1.00 0.78 C ATOM 874 NE2 HIS A 81 -8.039 1.238 5.723 1.00 0.75 N ATOM 0 H HIS A 81 -9.705 -1.012 2.483 1.00 0.39 H new ATOM 0 HA HIS A 81 -6.911 -1.007 2.347 1.00 0.43 H new ATOM 0 HB2 HIS A 81 -8.861 -2.664 4.009 1.00 0.44 H new ATOM 0 HB3 HIS A 81 -7.141 -2.572 4.328 1.00 0.44 H new ATOM 0 HD2 HIS A 81 -6.760 0.638 4.020 1.00 0.61 H new ATOM 0 HE1 HIS A 81 -9.546 0.892 7.221 1.00 0.78 H new ATOM 0 HE2 HIS A 81 -7.752 2.198 5.913 1.00 0.75 H new ATOM 882 N GLN A 82 -8.199 -3.939 1.455 1.00 0.41 N ATOM 883 CA GLN A 82 -7.934 -5.175 0.757 1.00 0.47 C ATOM 884 C GLN A 82 -7.282 -4.986 -0.615 1.00 0.41 C ATOM 885 O GLN A 82 -6.341 -5.711 -0.917 1.00 0.43 O ATOM 886 CB GLN A 82 -9.212 -6.018 0.747 1.00 0.70 C ATOM 887 CG GLN A 82 -9.945 -6.107 -0.595 1.00 1.01 C ATOM 888 CD GLN A 82 -11.037 -7.157 -0.539 1.00 2.52 C ATOM 889 OE1 GLN A 82 -12.186 -6.901 -0.214 1.00 4.25 O ATOM 890 NE2 GLN A 82 -10.674 -8.387 -0.811 1.00 2.37 N ATOM 0 H GLN A 82 -9.172 -3.848 1.746 1.00 0.41 H new ATOM 0 HA GLN A 82 -7.168 -5.729 1.299 1.00 0.47 H new ATOM 0 HB2 GLN A 82 -8.960 -7.028 1.069 1.00 0.70 H new ATOM 0 HB3 GLN A 82 -9.899 -5.610 1.488 1.00 0.70 H new ATOM 0 HG2 GLN A 82 -10.377 -5.138 -0.844 1.00 1.01 H new ATOM 0 HG3 GLN A 82 -9.237 -6.353 -1.386 1.00 1.01 H new ATOM 0 HE21 GLN A 82 -9.711 -8.587 -1.081 1.00 2.37 H new ATOM 0 HE22 GLN A 82 -11.355 -9.144 -0.752 1.00 2.37 H new ATOM 899 N MET A 83 -7.689 -4.002 -1.430 1.00 0.36 N ATOM 900 CA MET A 83 -7.092 -3.842 -2.766 1.00 0.32 C ATOM 901 C MET A 83 -5.576 -3.543 -2.682 1.00 0.27 C ATOM 902 O MET A 83 -4.798 -3.990 -3.529 1.00 0.27 O ATOM 903 CB MET A 83 -7.780 -2.711 -3.554 1.00 0.30 C ATOM 904 CG MET A 83 -9.283 -2.901 -3.809 1.00 0.23 C ATOM 905 SD MET A 83 -9.794 -2.965 -5.553 1.00 1.55 S ATOM 906 CE MET A 83 -9.431 -1.273 -6.102 1.00 0.48 C ATOM 0 H MET A 83 -8.411 -3.320 -1.197 1.00 0.36 H new ATOM 0 HA MET A 83 -7.239 -4.788 -3.287 1.00 0.32 H new ATOM 0 HB2 MET A 83 -7.637 -1.776 -3.013 1.00 0.30 H new ATOM 0 HB3 MET A 83 -7.277 -2.604 -4.515 1.00 0.30 H new ATOM 0 HG2 MET A 83 -9.600 -3.824 -3.324 1.00 0.23 H new ATOM 0 HG3 MET A 83 -9.820 -2.086 -3.323 1.00 0.23 H new ATOM 0 HE1 MET A 83 -9.695 -1.167 -7.154 1.00 0.48 H new ATOM 0 HE2 MET A 83 -10.011 -0.566 -5.509 1.00 0.48 H new ATOM 0 HE3 MET A 83 -8.368 -1.069 -5.972 1.00 0.48 H new ATOM 916 N VAL A 84 -5.165 -2.799 -1.644 1.00 0.31 N ATOM 917 CA VAL A 84 -3.778 -2.374 -1.342 1.00 0.26 C ATOM 918 C VAL A 84 -2.979 -3.504 -0.686 1.00 0.27 C ATOM 919 O VAL A 84 -1.787 -3.642 -0.938 1.00 0.24 O ATOM 920 CB VAL A 84 -3.781 -1.129 -0.415 1.00 0.25 C ATOM 921 CG1 VAL A 84 -2.453 -0.360 -0.390 1.00 0.23 C ATOM 922 CG2 VAL A 84 -4.823 -0.087 -0.797 1.00 0.26 C ATOM 0 H VAL A 84 -5.826 -2.454 -0.948 1.00 0.31 H new ATOM 0 HA VAL A 84 -3.299 -2.118 -2.287 1.00 0.26 H new ATOM 0 HB VAL A 84 -3.994 -1.576 0.556 1.00 0.25 H new ATOM 0 HG11 VAL A 84 -2.540 0.494 0.281 1.00 0.23 H new ATOM 0 HG12 VAL A 84 -1.658 -1.018 -0.039 1.00 0.23 H new ATOM 0 HG13 VAL A 84 -2.216 -0.010 -1.395 1.00 0.23 H new ATOM 0 HG21 VAL A 84 -4.767 0.754 -0.106 1.00 0.26 H new ATOM 0 HG22 VAL A 84 -4.632 0.263 -1.811 1.00 0.26 H new ATOM 0 HG23 VAL A 84 -5.817 -0.531 -0.748 1.00 0.26 H new ATOM 932 N ASN A 85 -3.647 -4.358 0.093 1.00 0.35 N ATOM 933 CA ASN A 85 -3.107 -5.603 0.643 1.00 0.31 C ATOM 934 C ASN A 85 -2.841 -6.635 -0.466 1.00 0.23 C ATOM 935 O ASN A 85 -1.768 -7.225 -0.543 1.00 0.23 O ATOM 936 CB ASN A 85 -4.116 -6.143 1.672 1.00 0.42 C ATOM 937 CG ASN A 85 -3.928 -5.562 3.051 1.00 0.56 C ATOM 938 OD1 ASN A 85 -3.251 -6.129 3.896 1.00 0.89 O ATOM 939 ND2 ASN A 85 -4.514 -4.413 3.283 1.00 0.45 N ATOM 0 H ASN A 85 -4.616 -4.195 0.368 1.00 0.35 H new ATOM 0 HA ASN A 85 -2.149 -5.410 1.125 1.00 0.31 H new ATOM 0 HB2 ASN A 85 -5.127 -5.926 1.328 1.00 0.42 H new ATOM 0 HB3 ASN A 85 -4.024 -7.228 1.726 1.00 0.42 H new ATOM 0 HD21 ASN A 85 -4.412 -3.963 4.193 1.00 0.45 H new ATOM 0 HD22 ASN A 85 -5.072 -3.969 2.554 1.00 0.45 H new ATOM 946 N GLN A 86 -3.785 -6.835 -1.380 1.00 0.25 N ATOM 947 CA GLN A 86 -3.712 -7.806 -2.448 1.00 0.29 C ATOM 948 C GLN A 86 -2.615 -7.515 -3.475 1.00 0.27 C ATOM 949 O GLN A 86 -2.079 -8.435 -4.093 1.00 0.39 O ATOM 950 CB GLN A 86 -5.095 -7.726 -3.074 1.00 0.51 C ATOM 951 CG GLN A 86 -5.403 -8.917 -3.944 1.00 0.91 C ATOM 952 CD GLN A 86 -5.293 -10.254 -3.215 1.00 1.19 C ATOM 953 OE1 GLN A 86 -5.773 -10.427 -2.105 1.00 2.61 O ATOM 954 NE2 GLN A 86 -4.628 -11.228 -3.780 1.00 1.44 N ATOM 0 H GLN A 86 -4.653 -6.300 -1.391 1.00 0.25 H new ATOM 0 HA GLN A 86 -3.448 -8.796 -2.076 1.00 0.29 H new ATOM 0 HB2 GLN A 86 -5.844 -7.653 -2.285 1.00 0.51 H new ATOM 0 HB3 GLN A 86 -5.169 -6.816 -3.669 1.00 0.51 H new ATOM 0 HG2 GLN A 86 -6.412 -8.813 -4.343 1.00 0.91 H new ATOM 0 HG3 GLN A 86 -4.722 -8.920 -4.795 1.00 0.91 H new ATOM 0 HE21 GLN A 86 -4.222 -11.098 -4.707 1.00 1.44 H new ATOM 0 HE22 GLN A 86 -4.516 -12.118 -3.294 1.00 1.44 H new ATOM 963 N ALA A 87 -2.251 -6.236 -3.594 1.00 0.21 N ATOM 964 CA ALA A 87 -1.206 -5.732 -4.480 1.00 0.23 C ATOM 965 C ALA A 87 0.168 -6.344 -4.176 1.00 0.26 C ATOM 966 O ALA A 87 0.967 -6.538 -5.089 1.00 0.35 O ATOM 967 CB ALA A 87 -1.166 -4.204 -4.343 1.00 0.23 C ATOM 0 H ALA A 87 -2.696 -5.495 -3.052 1.00 0.21 H new ATOM 0 HA ALA A 87 -1.442 -6.020 -5.504 1.00 0.23 H new ATOM 0 HB1 ALA A 87 -0.392 -3.800 -4.996 1.00 0.23 H new ATOM 0 HB2 ALA A 87 -2.133 -3.788 -4.626 1.00 0.23 H new ATOM 0 HB3 ALA A 87 -0.945 -3.937 -3.310 1.00 0.23 H new ATOM 973 N LEU A 88 0.439 -6.690 -2.914 1.00 0.32 N ATOM 974 CA LEU A 88 1.697 -7.330 -2.501 1.00 0.45 C ATOM 975 C LEU A 88 1.545 -8.628 -1.702 1.00 0.50 C ATOM 976 O LEU A 88 2.555 -9.261 -1.400 1.00 0.61 O ATOM 977 CB LEU A 88 2.628 -6.285 -1.878 1.00 0.51 C ATOM 978 CG LEU A 88 2.404 -5.793 -0.431 1.00 0.49 C ATOM 979 CD1 LEU A 88 0.952 -5.587 -0.011 1.00 0.53 C ATOM 980 CD2 LEU A 88 3.077 -6.719 0.572 1.00 0.48 C ATOM 0 H LEU A 88 -0.211 -6.534 -2.143 1.00 0.32 H new ATOM 0 HA LEU A 88 2.180 -7.706 -3.403 1.00 0.45 H new ATOM 0 HB2 LEU A 88 3.640 -6.687 -1.927 1.00 0.51 H new ATOM 0 HB3 LEU A 88 2.602 -5.407 -2.523 1.00 0.51 H new ATOM 0 HG LEU A 88 2.860 -4.803 -0.428 1.00 0.49 H new ATOM 0 HD11 LEU A 88 0.918 -5.241 1.022 1.00 0.53 H new ATOM 0 HD12 LEU A 88 0.488 -4.843 -0.658 1.00 0.53 H new ATOM 0 HD13 LEU A 88 0.411 -6.530 -0.096 1.00 0.53 H new ATOM 0 HD21 LEU A 88 2.903 -6.349 1.582 1.00 0.48 H new ATOM 0 HD22 LEU A 88 2.662 -7.722 0.477 1.00 0.48 H new ATOM 0 HD23 LEU A 88 4.149 -6.750 0.376 1.00 0.48 H new ATOM 992 N LYS A 89 0.312 -9.090 -1.462 1.00 0.48 N ATOM 993 CA LYS A 89 -0.007 -10.357 -0.793 1.00 0.58 C ATOM 994 C LYS A 89 0.814 -11.519 -1.330 1.00 0.64 C ATOM 995 O LYS A 89 1.270 -12.376 -0.573 1.00 0.74 O ATOM 996 CB LYS A 89 -1.504 -10.651 -0.941 1.00 0.59 C ATOM 997 CG LYS A 89 -1.783 -12.073 -0.430 1.00 0.65 C ATOM 998 CD LYS A 89 -3.257 -12.364 -0.168 1.00 0.91 C ATOM 999 CE LYS A 89 -3.837 -11.557 0.996 1.00 1.83 C ATOM 1000 NZ LYS A 89 -5.193 -12.023 1.371 1.00 2.12 N ATOM 0 H LYS A 89 -0.522 -8.572 -1.739 1.00 0.48 H new ATOM 0 HA LYS A 89 0.249 -10.249 0.261 1.00 0.58 H new ATOM 0 HB2 LYS A 89 -2.089 -9.925 -0.376 1.00 0.59 H new ATOM 0 HB3 LYS A 89 -1.805 -10.559 -1.985 1.00 0.59 H new ATOM 0 HG2 LYS A 89 -1.407 -12.790 -1.160 1.00 0.65 H new ATOM 0 HG3 LYS A 89 -1.223 -12.232 0.492 1.00 0.65 H new ATOM 0 HD2 LYS A 89 -3.829 -12.148 -1.071 1.00 0.91 H new ATOM 0 HD3 LYS A 89 -3.379 -13.427 0.040 1.00 0.91 H new ATOM 0 HE2 LYS A 89 -3.175 -11.636 1.858 1.00 1.83 H new ATOM 0 HE3 LYS A 89 -3.878 -10.503 0.722 1.00 1.83 H new ATOM 0 HZ1 LYS A 89 -5.550 -11.451 2.163 1.00 2.12 H new ATOM 0 HZ2 LYS A 89 -5.832 -11.924 0.556 1.00 2.12 H new ATOM 0 HZ3 LYS A 89 -5.150 -13.022 1.657 1.00 2.12 H new ATOM 1014 N GLU A 90 0.954 -11.586 -2.647 1.00 0.68 N ATOM 1015 CA GLU A 90 1.548 -12.729 -3.286 1.00 0.84 C ATOM 1016 C GLU A 90 3.091 -12.661 -3.248 1.00 0.89 C ATOM 1017 O GLU A 90 3.780 -13.671 -3.385 1.00 1.10 O ATOM 1018 CB GLU A 90 0.986 -12.765 -4.703 1.00 0.88 C ATOM 1019 CG GLU A 90 -0.455 -13.296 -4.772 1.00 1.06 C ATOM 1020 CD GLU A 90 -0.972 -13.383 -6.215 1.00 1.16 C ATOM 1021 OE1 GLU A 90 -1.423 -14.477 -6.643 1.00 2.17 O ATOM 1022 OE2 GLU A 90 -0.964 -12.353 -6.934 1.00 1.86 O ATOM 0 H GLU A 90 0.658 -10.851 -3.289 1.00 0.68 H new ATOM 0 HA GLU A 90 1.302 -13.654 -2.764 1.00 0.84 H new ATOM 0 HB2 GLU A 90 1.016 -11.760 -5.124 1.00 0.88 H new ATOM 0 HB3 GLU A 90 1.627 -13.390 -5.325 1.00 0.88 H new ATOM 0 HG2 GLU A 90 -0.499 -14.283 -4.312 1.00 1.06 H new ATOM 0 HG3 GLU A 90 -1.109 -12.644 -4.192 1.00 1.06 H new ATOM 1029 N GLU A 91 3.635 -11.464 -3.020 1.00 0.83 N ATOM 1030 CA GLU A 91 5.053 -11.117 -2.961 1.00 0.92 C ATOM 1031 C GLU A 91 5.608 -11.283 -1.534 1.00 0.94 C ATOM 1032 O GLU A 91 6.643 -11.927 -1.333 1.00 1.07 O ATOM 1033 CB GLU A 91 5.133 -9.656 -3.450 1.00 0.94 C ATOM 1034 CG GLU A 91 6.493 -9.087 -3.825 1.00 0.56 C ATOM 1035 CD GLU A 91 7.227 -9.891 -4.908 1.00 1.24 C ATOM 1036 OE1 GLU A 91 7.874 -10.905 -4.559 1.00 1.95 O ATOM 1037 OE2 GLU A 91 7.201 -9.511 -6.102 1.00 2.34 O ATOM 0 H GLU A 91 3.046 -10.647 -2.859 1.00 0.83 H new ATOM 0 HA GLU A 91 5.662 -11.774 -3.582 1.00 0.92 H new ATOM 0 HB2 GLU A 91 4.484 -9.562 -4.320 1.00 0.94 H new ATOM 0 HB3 GLU A 91 4.713 -9.022 -2.669 1.00 0.94 H new ATOM 0 HG2 GLU A 91 6.364 -8.062 -4.172 1.00 0.56 H new ATOM 0 HG3 GLU A 91 7.117 -9.045 -2.932 1.00 0.56 H new ATOM 1044 N ILE A 92 4.907 -10.715 -0.543 1.00 0.90 N ATOM 1045 CA ILE A 92 5.218 -10.724 0.893 1.00 0.95 C ATOM 1046 C ILE A 92 3.897 -10.727 1.666 1.00 0.78 C ATOM 1047 O ILE A 92 3.255 -9.696 1.835 1.00 0.79 O ATOM 1048 CB ILE A 92 6.054 -9.499 1.309 1.00 1.07 C ATOM 1049 CG1 ILE A 92 7.308 -9.394 0.422 1.00 1.36 C ATOM 1050 CG2 ILE A 92 6.408 -9.609 2.810 1.00 1.21 C ATOM 1051 CD1 ILE A 92 8.163 -8.187 0.748 1.00 1.24 C ATOM 0 H ILE A 92 4.048 -10.201 -0.737 1.00 0.90 H new ATOM 0 HA ILE A 92 5.809 -11.612 1.118 1.00 0.95 H new ATOM 0 HB ILE A 92 5.480 -8.584 1.166 1.00 1.07 H new ATOM 0 HG12 ILE A 92 7.906 -10.298 0.539 1.00 1.36 H new ATOM 0 HG13 ILE A 92 7.004 -9.345 -0.624 1.00 1.36 H new ATOM 0 HG21 ILE A 92 7.000 -8.744 3.109 1.00 1.21 H new ATOM 0 HG22 ILE A 92 5.491 -9.642 3.399 1.00 1.21 H new ATOM 0 HG23 ILE A 92 6.983 -10.519 2.983 1.00 1.21 H new ATOM 0 HD11 ILE A 92 9.032 -8.168 0.090 1.00 1.24 H new ATOM 0 HD12 ILE A 92 7.579 -7.278 0.605 1.00 1.24 H new ATOM 0 HD13 ILE A 92 8.495 -8.245 1.785 1.00 1.24 H new ATOM 1063 N LYS A 93 3.478 -11.884 2.165 1.00 0.88 N ATOM 1064 CA LYS A 93 2.108 -12.096 2.664 1.00 0.81 C ATOM 1065 C LYS A 93 1.798 -11.559 4.074 1.00 0.84 C ATOM 1066 O LYS A 93 0.674 -11.633 4.580 1.00 0.85 O ATOM 1067 CB LYS A 93 1.852 -13.594 2.565 1.00 0.91 C ATOM 1068 CG LYS A 93 2.517 -14.400 3.687 1.00 1.48 C ATOM 1069 CD LYS A 93 2.746 -15.878 3.348 1.00 1.64 C ATOM 1070 CE LYS A 93 1.538 -16.652 2.809 1.00 1.99 C ATOM 1071 NZ LYS A 93 0.620 -17.115 3.872 1.00 2.74 N ATOM 0 H LYS A 93 4.074 -12.709 2.239 1.00 0.88 H new ATOM 0 HA LYS A 93 1.432 -11.504 2.047 1.00 0.81 H new ATOM 0 HB2 LYS A 93 0.777 -13.774 2.586 1.00 0.91 H new ATOM 0 HB3 LYS A 93 2.216 -13.955 1.603 1.00 0.91 H new ATOM 0 HG2 LYS A 93 3.476 -13.942 3.929 1.00 1.48 H new ATOM 0 HG3 LYS A 93 1.898 -14.336 4.582 1.00 1.48 H new ATOM 0 HD2 LYS A 93 3.546 -15.939 2.611 1.00 1.64 H new ATOM 0 HD3 LYS A 93 3.101 -16.383 4.246 1.00 1.64 H new ATOM 0 HE2 LYS A 93 0.988 -16.017 2.115 1.00 1.99 H new ATOM 0 HE3 LYS A 93 1.890 -17.514 2.242 1.00 1.99 H new ATOM 0 HZ1 LYS A 93 -0.175 -17.631 3.444 1.00 2.74 H new ATOM 0 HZ2 LYS A 93 1.131 -17.745 4.522 1.00 2.74 H new ATOM 0 HZ3 LYS A 93 0.257 -16.295 4.399 1.00 2.74 H new ATOM 1085 N GLU A 94 2.834 -11.101 4.754 1.00 0.95 N ATOM 1086 CA GLU A 94 2.962 -10.794 6.163 1.00 1.05 C ATOM 1087 C GLU A 94 2.362 -9.435 6.610 1.00 1.01 C ATOM 1088 O GLU A 94 2.978 -8.689 7.376 1.00 1.16 O ATOM 1089 CB GLU A 94 4.455 -10.959 6.440 1.00 1.33 C ATOM 1090 CG GLU A 94 4.996 -12.377 6.179 1.00 2.15 C ATOM 1091 CD GLU A 94 6.324 -12.616 6.907 1.00 2.29 C ATOM 1092 OE1 GLU A 94 6.320 -12.956 8.113 1.00 2.77 O ATOM 1093 OE2 GLU A 94 7.413 -12.468 6.306 1.00 3.53 O ATOM 0 H GLU A 94 3.711 -10.914 4.269 1.00 0.95 H new ATOM 0 HA GLU A 94 2.356 -11.465 6.771 1.00 1.05 H new ATOM 0 HB2 GLU A 94 5.008 -10.252 5.821 1.00 1.33 H new ATOM 0 HB3 GLU A 94 4.651 -10.694 7.479 1.00 1.33 H new ATOM 0 HG2 GLU A 94 4.262 -13.113 6.507 1.00 2.15 H new ATOM 0 HG3 GLU A 94 5.136 -12.522 5.108 1.00 2.15 H new ATOM 1100 N MET A 95 1.157 -9.084 6.142 1.00 0.90 N ATOM 1101 CA MET A 95 0.570 -7.736 6.283 1.00 0.99 C ATOM 1102 C MET A 95 0.049 -7.323 7.678 1.00 0.92 C ATOM 1103 O MET A 95 -0.565 -6.258 7.790 1.00 0.99 O ATOM 1104 CB MET A 95 -0.483 -7.475 5.186 1.00 1.02 C ATOM 1105 CG MET A 95 0.147 -7.360 3.798 1.00 1.18 C ATOM 1106 SD MET A 95 0.258 -8.899 2.860 1.00 1.48 S ATOM 1107 CE MET A 95 -1.471 -9.097 2.389 1.00 1.35 C ATOM 0 H MET A 95 0.549 -9.736 5.646 1.00 0.90 H new ATOM 0 HA MET A 95 1.429 -7.078 6.150 1.00 0.99 H new ATOM 0 HB2 MET A 95 -1.214 -8.284 5.186 1.00 1.02 H new ATOM 0 HB3 MET A 95 -1.024 -6.557 5.415 1.00 1.02 H new ATOM 0 HG2 MET A 95 -0.430 -6.642 3.216 1.00 1.18 H new ATOM 0 HG3 MET A 95 1.151 -6.949 3.907 1.00 1.18 H new ATOM 0 HE1 MET A 95 -1.595 -10.033 1.844 1.00 1.35 H new ATOM 0 HE2 MET A 95 -2.092 -9.113 3.284 1.00 1.35 H new ATOM 0 HE3 MET A 95 -1.772 -8.265 1.753 1.00 1.35 H new ATOM 1117 N HIS A 96 0.351 -8.054 8.762 1.00 0.79 N ATOM 1118 CA HIS A 96 0.086 -7.570 10.137 1.00 0.61 C ATOM 1119 C HIS A 96 0.707 -6.186 10.400 1.00 0.50 C ATOM 1120 O HIS A 96 0.155 -5.356 11.126 1.00 0.78 O ATOM 1121 CB HIS A 96 0.621 -8.589 11.160 1.00 0.80 C ATOM 1122 CG HIS A 96 0.600 -8.102 12.593 1.00 1.75 C ATOM 1123 ND1 HIS A 96 -0.459 -8.167 13.471 1.00 3.14 N ATOM 1124 CD2 HIS A 96 1.628 -7.483 13.257 1.00 2.65 C ATOM 1125 CE1 HIS A 96 -0.080 -7.603 14.628 1.00 4.45 C ATOM 1126 NE2 HIS A 96 1.189 -7.160 14.551 1.00 4.16 N ATOM 0 H HIS A 96 0.777 -8.980 8.720 1.00 0.79 H new ATOM 0 HA HIS A 96 -0.994 -7.466 10.245 1.00 0.61 H new ATOM 0 HB2 HIS A 96 0.029 -9.502 11.090 1.00 0.80 H new ATOM 0 HB3 HIS A 96 1.645 -8.852 10.893 1.00 0.80 H new ATOM 0 HD2 HIS A 96 2.609 -7.279 12.853 1.00 2.65 H new ATOM 0 HE1 HIS A 96 -0.708 -7.516 15.502 1.00 4.45 H new ATOM 0 HE2 HIS A 96 1.721 -6.687 15.282 1.00 4.16 H new ATOM 1134 N GLY A 97 1.845 -5.928 9.764 1.00 0.44 N ATOM 1135 CA GLY A 97 2.628 -4.703 9.892 1.00 0.49 C ATOM 1136 C GLY A 97 2.106 -3.462 9.183 1.00 0.44 C ATOM 1137 O GLY A 97 2.669 -2.381 9.373 1.00 0.51 O ATOM 0 H GLY A 97 2.265 -6.595 9.117 1.00 0.44 H new ATOM 0 HA2 GLY A 97 2.720 -4.471 10.953 1.00 0.49 H new ATOM 0 HA3 GLY A 97 3.633 -4.905 9.522 1.00 0.49 H new ATOM 1141 N LEU A 98 1.125 -3.602 8.297 1.00 0.44 N ATOM 1142 CA LEU A 98 0.812 -2.563 7.318 1.00 0.47 C ATOM 1143 C LEU A 98 -0.187 -1.554 7.878 1.00 0.48 C ATOM 1144 O LEU A 98 -1.191 -1.889 8.510 1.00 0.71 O ATOM 1145 CB LEU A 98 0.436 -3.205 5.967 1.00 0.60 C ATOM 1146 CG LEU A 98 1.622 -4.013 5.411 1.00 0.77 C ATOM 1147 CD1 LEU A 98 1.508 -4.303 3.933 1.00 2.09 C ATOM 1148 CD2 LEU A 98 2.921 -3.239 5.456 1.00 1.41 C ATOM 0 H LEU A 98 0.530 -4.428 8.236 1.00 0.44 H new ATOM 0 HA LEU A 98 1.696 -1.961 7.110 1.00 0.47 H new ATOM 0 HB2 LEU A 98 -0.429 -3.856 6.094 1.00 0.60 H new ATOM 0 HB3 LEU A 98 0.150 -2.430 5.256 1.00 0.60 H new ATOM 0 HG LEU A 98 1.609 -4.908 6.033 1.00 0.77 H new ATOM 0 HD11 LEU A 98 2.376 -4.875 3.606 1.00 2.09 H new ATOM 0 HD12 LEU A 98 0.602 -4.879 3.744 1.00 2.09 H new ATOM 0 HD13 LEU A 98 1.463 -3.364 3.380 1.00 2.09 H new ATOM 0 HD21 LEU A 98 3.725 -3.854 5.052 1.00 1.41 H new ATOM 0 HD22 LEU A 98 2.825 -2.331 4.860 1.00 1.41 H new ATOM 0 HD23 LEU A 98 3.150 -2.973 6.488 1.00 1.41 H new ATOM 1160 N ARG A 99 0.152 -0.290 7.653 1.00 0.41 N ATOM 1161 CA ARG A 99 -0.503 0.902 8.186 1.00 0.45 C ATOM 1162 C ARG A 99 -0.988 1.708 6.996 1.00 0.47 C ATOM 1163 O ARG A 99 -0.241 2.513 6.442 1.00 0.53 O ATOM 1164 CB ARG A 99 0.496 1.619 9.090 1.00 0.49 C ATOM 1165 CG ARG A 99 -0.262 2.422 10.144 1.00 0.72 C ATOM 1166 CD ARG A 99 0.701 3.050 11.137 1.00 0.97 C ATOM 1167 NE ARG A 99 1.502 2.031 11.841 1.00 2.90 N ATOM 1168 CZ ARG A 99 2.421 2.210 12.764 1.00 3.85 C ATOM 1169 NH1 ARG A 99 2.834 3.378 13.157 1.00 3.26 N ATOM 1170 NH2 ARG A 99 2.961 1.156 13.292 1.00 5.70 N ATOM 0 H ARG A 99 0.943 -0.053 7.054 1.00 0.41 H new ATOM 0 HA ARG A 99 -1.375 0.696 8.806 1.00 0.45 H new ATOM 0 HB2 ARG A 99 1.153 0.895 9.571 1.00 0.49 H new ATOM 0 HB3 ARG A 99 1.129 2.280 8.499 1.00 0.49 H new ATOM 0 HG2 ARG A 99 -0.852 3.200 9.660 1.00 0.72 H new ATOM 0 HG3 ARG A 99 -0.962 1.772 10.670 1.00 0.72 H new ATOM 0 HD2 ARG A 99 1.366 3.738 10.614 1.00 0.97 H new ATOM 0 HD3 ARG A 99 0.141 3.639 11.864 1.00 0.97 H new ATOM 0 HE ARG A 99 1.319 1.063 11.578 1.00 2.90 H new ATOM 0 HH11 ARG A 99 2.441 4.224 12.744 1.00 3.26 H new ATOM 0 HH12 ARG A 99 3.551 3.449 13.879 1.00 3.26 H new ATOM 0 HH21 ARG A 99 2.669 0.227 12.988 1.00 5.70 H new ATOM 0 HH22 ARG A 99 3.677 1.256 14.011 1.00 5.70 H new ATOM 1184 N ILE A 100 -2.179 1.357 6.521 1.00 0.37 N ATOM 1185 CA ILE A 100 -2.660 1.756 5.196 1.00 0.29 C ATOM 1186 C ILE A 100 -3.731 2.825 5.278 1.00 0.28 C ATOM 1187 O ILE A 100 -4.590 2.871 6.160 1.00 0.35 O ATOM 1188 CB ILE A 100 -3.078 0.545 4.313 1.00 0.28 C ATOM 1189 CG1 ILE A 100 -2.266 -0.747 4.565 1.00 0.37 C ATOM 1190 CG2 ILE A 100 -2.967 0.894 2.819 1.00 0.31 C ATOM 1191 CD1 ILE A 100 -2.602 -1.893 3.597 1.00 0.43 C ATOM 0 H ILE A 100 -2.843 0.786 7.044 1.00 0.37 H new ATOM 0 HA ILE A 100 -1.811 2.209 4.683 1.00 0.29 H new ATOM 0 HB ILE A 100 -4.110 0.343 4.600 1.00 0.28 H new ATOM 0 HG12 ILE A 100 -1.203 -0.518 4.486 1.00 0.37 H new ATOM 0 HG13 ILE A 100 -2.445 -1.083 5.586 1.00 0.37 H new ATOM 0 HG21 ILE A 100 -3.264 0.032 2.221 1.00 0.31 H new ATOM 0 HG22 ILE A 100 -3.621 1.736 2.592 1.00 0.31 H new ATOM 0 HG23 ILE A 100 -1.937 1.161 2.583 1.00 0.31 H new ATOM 0 HD11 ILE A 100 -1.992 -2.763 3.838 1.00 0.43 H new ATOM 0 HD12 ILE A 100 -3.657 -2.152 3.692 1.00 0.43 H new ATOM 0 HD13 ILE A 100 -2.396 -1.577 2.574 1.00 0.43 H new ATOM 1203 N PHE A 101 -3.599 3.717 4.315 1.00 0.24 N ATOM 1204 CA PHE A 101 -4.301 4.959 4.175 1.00 0.23 C ATOM 1205 C PHE A 101 -4.727 5.085 2.709 1.00 0.20 C ATOM 1206 O PHE A 101 -3.906 4.978 1.796 1.00 0.33 O ATOM 1207 CB PHE A 101 -3.291 6.037 4.541 1.00 0.29 C ATOM 1208 CG PHE A 101 -2.815 6.125 5.974 1.00 0.40 C ATOM 1209 CD1 PHE A 101 -3.374 7.057 6.867 1.00 2.01 C ATOM 1210 CD2 PHE A 101 -1.737 5.326 6.389 1.00 1.69 C ATOM 1211 CE1 PHE A 101 -2.857 7.174 8.171 1.00 2.09 C ATOM 1212 CE2 PHE A 101 -1.233 5.427 7.694 1.00 1.74 C ATOM 1213 CZ PHE A 101 -1.785 6.364 8.584 1.00 0.79 C ATOM 0 H PHE A 101 -2.940 3.570 3.551 1.00 0.24 H new ATOM 0 HA PHE A 101 -5.189 5.036 4.803 1.00 0.23 H new ATOM 0 HB2 PHE A 101 -2.414 5.898 3.909 1.00 0.29 H new ATOM 0 HB3 PHE A 101 -3.725 7.001 4.276 1.00 0.29 H new ATOM 0 HD1 PHE A 101 -4.198 7.681 6.553 1.00 2.01 H new ATOM 0 HD2 PHE A 101 -1.292 4.627 5.696 1.00 1.69 H new ATOM 0 HE1 PHE A 101 -3.286 7.889 8.857 1.00 2.09 H new ATOM 0 HE2 PHE A 101 -0.424 4.787 8.014 1.00 1.74 H new ATOM 0 HZ PHE A 101 -1.386 6.462 9.583 1.00 0.79 H new ATOM 1223 N THR A 102 -6.015 5.293 2.480 1.00 0.19 N ATOM 1224 CA THR A 102 -6.651 5.378 1.158 1.00 0.17 C ATOM 1225 C THR A 102 -7.705 6.464 1.185 1.00 0.18 C ATOM 1226 O THR A 102 -8.247 6.828 2.234 1.00 0.25 O ATOM 1227 CB THR A 102 -7.379 4.065 0.798 1.00 0.19 C ATOM 1228 OG1 THR A 102 -8.237 3.656 1.847 1.00 0.25 O ATOM 1229 CG2 THR A 102 -6.417 2.911 0.538 1.00 0.26 C ATOM 0 H THR A 102 -6.683 5.414 3.241 1.00 0.19 H new ATOM 0 HA THR A 102 -5.867 5.581 0.428 1.00 0.17 H new ATOM 0 HB THR A 102 -7.940 4.286 -0.110 1.00 0.19 H new ATOM 0 HG1 THR A 102 -9.166 3.858 1.608 1.00 0.25 H new ATOM 0 HG21 THR A 102 -6.984 2.014 0.290 1.00 0.26 H new ATOM 0 HG22 THR A 102 -5.759 3.166 -0.293 1.00 0.26 H new ATOM 0 HG23 THR A 102 -5.820 2.727 1.431 1.00 0.26 H new ATOM 1237 N SER A 103 -8.018 6.956 -0.001 1.00 0.24 N ATOM 1238 CA SER A 103 -9.057 7.945 -0.233 1.00 0.27 C ATOM 1239 C SER A 103 -9.332 8.067 -1.733 1.00 0.21 C ATOM 1240 O SER A 103 -8.694 7.392 -2.546 1.00 0.19 O ATOM 1241 CB SER A 103 -8.637 9.292 0.371 1.00 0.34 C ATOM 1242 OG SER A 103 -7.258 9.582 0.233 1.00 0.59 O ATOM 0 H SER A 103 -7.541 6.669 -0.856 1.00 0.24 H new ATOM 0 HA SER A 103 -9.980 7.629 0.254 1.00 0.27 H new ATOM 0 HB2 SER A 103 -9.214 10.086 -0.103 1.00 0.34 H new ATOM 0 HB3 SER A 103 -8.895 9.299 1.430 1.00 0.34 H new ATOM 0 HG SER A 103 -7.146 10.513 -0.051 1.00 0.59 H new ATOM 1248 N VAL A 104 -10.283 8.915 -2.113 1.00 0.24 N ATOM 1249 CA VAL A 104 -10.692 9.120 -3.503 1.00 0.23 C ATOM 1250 C VAL A 104 -10.932 10.608 -3.821 1.00 0.28 C ATOM 1251 O VAL A 104 -11.637 11.289 -3.075 1.00 0.38 O ATOM 1252 CB VAL A 104 -11.890 8.210 -3.828 1.00 0.24 C ATOM 1253 CG1 VAL A 104 -13.115 8.393 -2.944 1.00 0.29 C ATOM 1254 CG2 VAL A 104 -12.300 8.323 -5.284 1.00 0.27 C ATOM 0 H VAL A 104 -10.803 9.492 -1.451 1.00 0.24 H new ATOM 0 HA VAL A 104 -9.877 8.828 -4.165 1.00 0.23 H new ATOM 0 HB VAL A 104 -11.512 7.210 -3.615 1.00 0.24 H new ATOM 0 HG11 VAL A 104 -13.898 7.704 -3.260 1.00 0.29 H new ATOM 0 HG12 VAL A 104 -12.849 8.189 -1.907 1.00 0.29 H new ATOM 0 HG13 VAL A 104 -13.477 9.417 -3.031 1.00 0.29 H new ATOM 0 HG21 VAL A 104 -13.149 7.666 -5.475 1.00 0.27 H new ATOM 0 HG22 VAL A 104 -12.582 9.353 -5.504 1.00 0.27 H new ATOM 0 HG23 VAL A 104 -11.465 8.031 -5.921 1.00 0.27 H new ATOM 1264 N PRO A 105 -10.339 11.149 -4.904 1.00 0.32 N ATOM 1265 CA PRO A 105 -10.415 12.567 -5.258 1.00 0.52 C ATOM 1266 C PRO A 105 -11.710 12.903 -5.996 1.00 0.73 C ATOM 1267 O PRO A 105 -12.077 12.267 -6.992 1.00 0.75 O ATOM 1268 CB PRO A 105 -9.165 12.824 -6.110 1.00 0.65 C ATOM 1269 CG PRO A 105 -8.992 11.485 -6.834 1.00 0.46 C ATOM 1270 CD PRO A 105 -9.403 10.474 -5.786 1.00 0.32 C ATOM 0 HA PRO A 105 -10.436 13.210 -4.378 1.00 0.52 H new ATOM 0 HB2 PRO A 105 -9.309 13.649 -6.807 1.00 0.65 H new ATOM 0 HB3 PRO A 105 -8.298 13.072 -5.498 1.00 0.65 H new ATOM 0 HG2 PRO A 105 -9.620 11.423 -7.723 1.00 0.46 H new ATOM 0 HG3 PRO A 105 -7.963 11.333 -7.160 1.00 0.46 H new ATOM 0 HD2 PRO A 105 -9.866 9.602 -6.249 1.00 0.32 H new ATOM 0 HD3 PRO A 105 -8.536 10.117 -5.231 1.00 0.32 H new