USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 472 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 57 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 61 GLN : amide:sc= -1.03 K(o=-1,f=0.022) USER MOD Set 2.1: A 5 GLN : amide:sc= -1.38 K(o=-1.7,f=1.9) USER MOD Set 2.2: A 35 THR OG1 : rot 90:sc= -0.306 USER MOD Set 3.1: A 11 GLN : amide:sc= -2.55 K(o=-1.3,f=-0.27) USER MOD Set 3.2: A 45 THR OG1 : rot 81:sc= 1.26 USER MOD Single : A 6 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0031) USER MOD Single : A 10 MET CE :methyl 138:sc=-0.00867 (180deg=-0.0699) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -154:sc= 1.98 (180deg=-0.578) USER MOD Single : A 31 MET CE :methyl 158:sc= 0 (180deg=-0.0809) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 ASN : amide:sc= -0.212 K(o=-0.21,f=-1.2!) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.0213 USER MOD Single : A 47 ASN : amide:sc= -0.233 X(o=-0.23,f=-0.44) USER MOD Single : A 50 TYR OH : rot 171:sc= 0 USER MOD Single : A 55 THR OG1 : rot 115:sc= 1.3 USER MOD Single : A 63 LYS NZ :NH3+ -153:sc= 1.15 (180deg=1.1) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HE2:sc= -5.85! C(o=-5.8!,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 65 N GLN A 5 2.571 3.767 -15.720 1.00 0.37 N ATOM 66 CA GLN A 5 2.273 3.448 -14.333 1.00 0.30 C ATOM 67 C GLN A 5 0.766 3.387 -14.104 1.00 0.30 C ATOM 68 O GLN A 5 -0.008 3.815 -14.959 1.00 0.36 O ATOM 69 CB GLN A 5 2.957 4.467 -13.419 1.00 0.28 C ATOM 70 CG GLN A 5 2.438 5.907 -13.562 1.00 0.29 C ATOM 71 CD GLN A 5 3.168 6.887 -12.644 1.00 0.36 C ATOM 72 OE1 GLN A 5 2.984 8.094 -12.755 1.00 0.69 O ATOM 73 NE2 GLN A 5 3.986 6.388 -11.722 1.00 0.51 N ATOM 0 HA GLN A 5 2.666 2.460 -14.092 1.00 0.30 H new ATOM 0 HB2 GLN A 5 2.829 4.150 -12.384 1.00 0.28 H new ATOM 0 HB3 GLN A 5 4.027 4.459 -13.625 1.00 0.28 H new ATOM 0 HG2 GLN A 5 2.552 6.230 -14.597 1.00 0.29 H new ATOM 0 HG3 GLN A 5 1.372 5.929 -13.337 1.00 0.29 H new ATOM 0 HE21 GLN A 5 4.121 5.379 -11.652 1.00 0.51 H new ATOM 0 HE22 GLN A 5 4.479 7.014 -11.085 1.00 0.51 H new ATOM 82 N LYS A 6 0.337 2.887 -12.941 1.00 0.27 N ATOM 83 CA LYS A 6 -1.069 2.858 -12.590 1.00 0.30 C ATOM 84 C LYS A 6 -1.270 2.971 -11.085 1.00 0.26 C ATOM 85 O LYS A 6 -0.361 2.704 -10.297 1.00 0.25 O ATOM 86 CB LYS A 6 -1.739 1.587 -13.144 1.00 0.38 C ATOM 87 CG LYS A 6 -2.729 1.963 -14.249 1.00 0.59 C ATOM 88 CD LYS A 6 -3.542 0.741 -14.699 1.00 1.36 C ATOM 89 CE LYS A 6 -4.724 1.146 -15.593 1.00 1.73 C ATOM 90 NZ LYS A 6 -5.838 1.733 -14.816 1.00 2.31 N ATOM 0 H LYS A 6 0.955 2.497 -12.229 1.00 0.27 H new ATOM 0 HA LYS A 6 -1.546 3.724 -13.048 1.00 0.30 H new ATOM 0 HB2 LYS A 6 -0.982 0.908 -13.537 1.00 0.38 H new ATOM 0 HB3 LYS A 6 -2.257 1.059 -12.343 1.00 0.38 H new ATOM 0 HG2 LYS A 6 -3.403 2.740 -13.889 1.00 0.59 H new ATOM 0 HG3 LYS A 6 -2.189 2.378 -15.100 1.00 0.59 H new ATOM 0 HD2 LYS A 6 -2.894 0.052 -15.241 1.00 1.36 H new ATOM 0 HD3 LYS A 6 -3.913 0.208 -13.824 1.00 1.36 H new ATOM 0 HE2 LYS A 6 -4.384 1.866 -16.338 1.00 1.73 H new ATOM 0 HE3 LYS A 6 -5.083 0.272 -16.136 1.00 1.73 H new ATOM 0 HZ1 LYS A 6 -6.626 1.960 -15.456 1.00 2.31 H new ATOM 0 HZ2 LYS A 6 -6.159 1.051 -14.100 1.00 2.31 H new ATOM 0 HZ3 LYS A 6 -5.513 2.602 -14.346 1.00 2.31 H new ATOM 104 N GLU A 7 -2.497 3.350 -10.725 1.00 0.27 N ATOM 105 CA GLU A 7 -3.027 3.304 -9.381 1.00 0.30 C ATOM 106 C GLU A 7 -3.574 1.904 -9.106 1.00 0.34 C ATOM 107 O GLU A 7 -4.120 1.257 -10.002 1.00 0.64 O ATOM 108 CB GLU A 7 -4.092 4.397 -9.204 1.00 0.36 C ATOM 109 CG GLU A 7 -5.225 4.354 -10.238 1.00 0.49 C ATOM 110 CD GLU A 7 -6.274 5.406 -9.909 1.00 1.08 C ATOM 111 OE1 GLU A 7 -6.108 6.539 -10.407 1.00 1.78 O ATOM 112 OE2 GLU A 7 -7.207 5.055 -9.157 1.00 2.21 O ATOM 0 H GLU A 7 -3.171 3.712 -11.400 1.00 0.27 H new ATOM 0 HA GLU A 7 -2.241 3.503 -8.652 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -4.523 4.308 -8.207 1.00 0.36 H new ATOM 0 HB3 GLU A 7 -3.607 5.372 -9.256 1.00 0.36 H new ATOM 0 HG2 GLU A 7 -4.824 4.529 -11.236 1.00 0.49 H new ATOM 0 HG3 GLU A 7 -5.682 3.364 -10.247 1.00 0.49 H new ATOM 119 N ILE A 8 -3.427 1.445 -7.863 1.00 0.20 N ATOM 120 CA ILE A 8 -4.130 0.298 -7.314 1.00 0.20 C ATOM 121 C ILE A 8 -4.837 0.793 -6.057 1.00 0.20 C ATOM 122 O ILE A 8 -4.360 1.748 -5.443 1.00 0.25 O ATOM 123 CB ILE A 8 -3.130 -0.840 -7.017 1.00 0.23 C ATOM 124 CG1 ILE A 8 -3.651 -2.192 -7.525 1.00 0.45 C ATOM 125 CG2 ILE A 8 -2.747 -0.961 -5.534 1.00 0.40 C ATOM 126 CD1 ILE A 8 -3.612 -2.269 -9.056 1.00 1.24 C ATOM 0 H ILE A 8 -2.793 1.880 -7.193 1.00 0.20 H new ATOM 0 HA ILE A 8 -4.859 -0.114 -8.012 1.00 0.20 H new ATOM 0 HB ILE A 8 -2.225 -0.567 -7.559 1.00 0.23 H new ATOM 0 HG12 ILE A 8 -3.049 -2.997 -7.104 1.00 0.45 H new ATOM 0 HG13 ILE A 8 -4.673 -2.343 -7.178 1.00 0.45 H new ATOM 0 HG21 ILE A 8 -2.042 -1.782 -5.406 1.00 0.40 H new ATOM 0 HG22 ILE A 8 -2.286 -0.031 -5.200 1.00 0.40 H new ATOM 0 HG23 ILE A 8 -3.641 -1.155 -4.942 1.00 0.40 H new ATOM 0 HD11 ILE A 8 -3.988 -3.239 -9.381 1.00 1.24 H new ATOM 0 HD12 ILE A 8 -4.235 -1.479 -9.476 1.00 1.24 H new ATOM 0 HD13 ILE A 8 -2.586 -2.143 -9.401 1.00 1.24 H new ATOM 138 N ALA A 9 -5.930 0.131 -5.668 1.00 0.21 N ATOM 139 CA ALA A 9 -6.662 0.398 -4.437 1.00 0.24 C ATOM 140 C ALA A 9 -7.140 -0.924 -3.844 1.00 0.25 C ATOM 141 O ALA A 9 -7.697 -1.740 -4.580 1.00 0.30 O ATOM 142 CB ALA A 9 -7.836 1.341 -4.707 1.00 0.30 C ATOM 0 H ALA A 9 -6.337 -0.625 -6.219 1.00 0.21 H new ATOM 0 HA ALA A 9 -6.006 0.890 -3.719 1.00 0.24 H new ATOM 0 HB1 ALA A 9 -8.372 1.530 -3.777 1.00 0.30 H new ATOM 0 HB2 ALA A 9 -7.461 2.283 -5.108 1.00 0.30 H new ATOM 0 HB3 ALA A 9 -8.512 0.883 -5.429 1.00 0.30 H new ATOM 148 N MET A 10 -6.878 -1.158 -2.553 1.00 0.24 N ATOM 149 CA MET A 10 -7.244 -2.390 -1.869 1.00 0.27 C ATOM 150 C MET A 10 -7.348 -2.161 -0.353 1.00 0.27 C ATOM 151 O MET A 10 -6.995 -1.089 0.141 1.00 0.29 O ATOM 152 CB MET A 10 -6.212 -3.471 -2.208 1.00 0.34 C ATOM 153 CG MET A 10 -4.818 -3.056 -1.726 1.00 0.40 C ATOM 154 SD MET A 10 -3.460 -4.151 -2.204 1.00 1.50 S ATOM 155 CE MET A 10 -2.086 -2.986 -2.269 1.00 1.15 C ATOM 0 H MET A 10 -6.400 -0.486 -1.953 1.00 0.24 H new ATOM 0 HA MET A 10 -8.226 -2.722 -2.207 1.00 0.27 H new ATOM 0 HB2 MET A 10 -6.498 -4.414 -1.742 1.00 0.34 H new ATOM 0 HB3 MET A 10 -6.195 -3.640 -3.285 1.00 0.34 H new ATOM 0 HG2 MET A 10 -4.605 -2.057 -2.107 1.00 0.40 H new ATOM 0 HG3 MET A 10 -4.837 -2.985 -0.638 1.00 0.40 H new ATOM 0 HE1 MET A 10 -1.203 -3.440 -1.819 1.00 1.15 H new ATOM 0 HE2 MET A 10 -1.874 -2.731 -3.307 1.00 1.15 H new ATOM 0 HE3 MET A 10 -2.349 -2.082 -1.720 1.00 1.15 H new ATOM 165 N GLN A 11 -7.808 -3.181 0.379 1.00 0.29 N ATOM 166 CA GLN A 11 -8.085 -3.127 1.809 1.00 0.29 C ATOM 167 C GLN A 11 -6.938 -3.763 2.580 1.00 0.28 C ATOM 168 O GLN A 11 -6.292 -4.695 2.099 1.00 0.37 O ATOM 169 CB GLN A 11 -9.406 -3.822 2.184 1.00 0.34 C ATOM 170 CG GLN A 11 -10.646 -3.250 1.484 1.00 0.78 C ATOM 171 CD GLN A 11 -10.614 -3.430 -0.029 1.00 1.51 C ATOM 172 OE1 GLN A 11 -10.939 -2.521 -0.783 1.00 3.37 O ATOM 173 NE2 GLN A 11 -10.169 -4.593 -0.493 1.00 0.82 N ATOM 0 H GLN A 11 -8.003 -4.096 -0.027 1.00 0.29 H new ATOM 0 HA GLN A 11 -8.184 -2.075 2.077 1.00 0.29 H new ATOM 0 HB2 GLN A 11 -9.325 -4.882 1.944 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -9.547 -3.749 3.262 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -11.537 -3.735 1.883 1.00 0.78 H new ATOM 0 HG3 GLN A 11 -10.730 -2.188 1.716 1.00 0.78 H new ATOM 0 HE21 GLN A 11 -9.905 -5.334 0.157 1.00 0.82 H new ATOM 0 HE22 GLN A 11 -10.092 -4.745 -1.499 1.00 0.82 H new ATOM 182 N VAL A 12 -6.705 -3.250 3.787 1.00 0.33 N ATOM 183 CA VAL A 12 -5.620 -3.670 4.657 1.00 0.33 C ATOM 184 C VAL A 12 -6.199 -4.237 5.949 1.00 0.38 C ATOM 185 O VAL A 12 -7.365 -4.001 6.258 1.00 0.56 O ATOM 186 CB VAL A 12 -4.643 -2.502 4.896 1.00 0.39 C ATOM 187 CG1 VAL A 12 -3.205 -2.998 5.037 1.00 0.47 C ATOM 188 CG2 VAL A 12 -4.659 -1.500 3.740 1.00 0.40 C ATOM 0 H VAL A 12 -7.282 -2.513 4.192 1.00 0.33 H new ATOM 0 HA VAL A 12 -5.041 -4.463 4.183 1.00 0.33 H new ATOM 0 HB VAL A 12 -4.977 -2.022 5.816 1.00 0.39 H new ATOM 0 HG11 VAL A 12 -2.542 -2.149 5.205 1.00 0.47 H new ATOM 0 HG12 VAL A 12 -3.138 -3.683 5.882 1.00 0.47 H new ATOM 0 HG13 VAL A 12 -2.908 -3.516 4.125 1.00 0.47 H new ATOM 0 HG21 VAL A 12 -3.957 -0.693 3.948 1.00 0.40 H new ATOM 0 HG22 VAL A 12 -4.370 -2.004 2.818 1.00 0.40 H new ATOM 0 HG23 VAL A 12 -5.662 -1.088 3.629 1.00 0.40 H new ATOM 198 N SER A 13 -5.394 -4.995 6.692 1.00 0.45 N ATOM 199 CA SER A 13 -5.778 -5.602 7.953 1.00 0.48 C ATOM 200 C SER A 13 -4.749 -5.228 9.015 1.00 0.57 C ATOM 201 O SER A 13 -3.551 -5.409 8.794 1.00 0.75 O ATOM 202 CB SER A 13 -5.839 -7.115 7.758 1.00 0.60 C ATOM 203 OG SER A 13 -6.600 -7.721 8.783 1.00 0.75 O ATOM 0 H SER A 13 -4.433 -5.206 6.421 1.00 0.45 H new ATOM 0 HA SER A 13 -6.755 -5.246 8.279 1.00 0.48 H new ATOM 0 HB2 SER A 13 -6.279 -7.344 6.788 1.00 0.60 H new ATOM 0 HB3 SER A 13 -4.830 -7.527 7.755 1.00 0.60 H new ATOM 0 HG SER A 13 -6.629 -8.690 8.640 1.00 0.75 H new ATOM 299 N ALA A 22 -1.376 4.993 6.986 1.00 0.42 N ATOM 300 CA ALA A 22 -0.491 5.992 6.415 1.00 0.39 C ATOM 301 C ALA A 22 0.978 5.563 6.512 1.00 0.40 C ATOM 302 O ALA A 22 1.709 5.673 5.531 1.00 0.43 O ATOM 303 CB ALA A 22 -0.717 7.315 7.144 1.00 0.40 C ATOM 0 HA ALA A 22 -0.718 6.107 5.355 1.00 0.39 H new ATOM 0 HB1 ALA A 22 -0.059 8.077 6.727 1.00 0.40 H new ATOM 0 HB2 ALA A 22 -1.755 7.625 7.022 1.00 0.40 H new ATOM 0 HB3 ALA A 22 -0.499 7.188 8.204 1.00 0.40 H new ATOM 309 N ARG A 23 1.423 5.089 7.682 1.00 0.42 N ATOM 310 CA ARG A 23 2.788 4.610 7.884 1.00 0.46 C ATOM 311 C ARG A 23 3.044 3.384 7.019 1.00 0.41 C ATOM 312 O ARG A 23 4.071 3.330 6.341 1.00 0.44 O ATOM 313 CB ARG A 23 3.059 4.295 9.365 1.00 0.59 C ATOM 314 CG ARG A 23 2.994 5.553 10.237 1.00 0.77 C ATOM 315 CD ARG A 23 4.301 6.356 10.173 1.00 1.53 C ATOM 316 NE ARG A 23 4.031 7.802 10.181 1.00 2.67 N ATOM 317 CZ ARG A 23 4.953 8.762 10.362 1.00 3.52 C ATOM 318 NH1 ARG A 23 6.221 8.430 10.626 1.00 3.63 N ATOM 319 NH2 ARG A 23 4.600 10.049 10.267 1.00 4.70 N ATOM 0 H ARG A 23 0.840 5.028 8.517 1.00 0.42 H new ATOM 0 HA ARG A 23 3.474 5.403 7.586 1.00 0.46 H new ATOM 0 HB2 ARG A 23 2.329 3.568 9.721 1.00 0.59 H new ATOM 0 HB3 ARG A 23 4.042 3.835 9.464 1.00 0.59 H new ATOM 0 HG2 ARG A 23 2.165 6.180 9.910 1.00 0.77 H new ATOM 0 HG3 ARG A 23 2.791 5.270 11.270 1.00 0.77 H new ATOM 0 HD2 ARG A 23 4.934 6.096 11.021 1.00 1.53 H new ATOM 0 HD3 ARG A 23 4.852 6.090 9.271 1.00 1.53 H new ATOM 0 HE ARG A 23 3.066 8.100 10.038 1.00 2.67 H new ATOM 0 HH11 ARG A 23 6.488 7.448 10.690 1.00 3.63 H new ATOM 0 HH12 ARG A 23 6.921 9.159 10.763 1.00 3.63 H new ATOM 0 HH21 ARG A 23 3.633 10.299 10.058 1.00 4.70 H new ATOM 0 HH22 ARG A 23 5.297 10.781 10.404 1.00 4.70 H new ATOM 333 N ILE A 24 2.113 2.422 7.035 1.00 0.37 N ATOM 334 CA ILE A 24 2.210 1.234 6.190 1.00 0.40 C ATOM 335 C ILE A 24 2.536 1.685 4.762 1.00 0.36 C ATOM 336 O ILE A 24 3.579 1.344 4.202 1.00 0.42 O ATOM 337 CB ILE A 24 0.907 0.404 6.214 1.00 0.41 C ATOM 338 CG1 ILE A 24 0.464 -0.013 7.622 1.00 0.49 C ATOM 339 CG2 ILE A 24 1.023 -0.841 5.335 1.00 0.59 C ATOM 340 CD1 ILE A 24 -0.875 -0.763 7.588 1.00 0.55 C ATOM 0 H ILE A 24 1.283 2.447 7.627 1.00 0.37 H new ATOM 0 HA ILE A 24 3.000 0.588 6.573 1.00 0.40 H new ATOM 0 HB ILE A 24 0.142 1.071 5.817 1.00 0.41 H new ATOM 0 HG12 ILE A 24 1.227 -0.648 8.072 1.00 0.49 H new ATOM 0 HG13 ILE A 24 0.372 0.871 8.253 1.00 0.49 H new ATOM 0 HG21 ILE A 24 0.090 -1.402 5.374 1.00 0.59 H new ATOM 0 HG22 ILE A 24 1.224 -0.543 4.306 1.00 0.59 H new ATOM 0 HG23 ILE A 24 1.838 -1.467 5.697 1.00 0.59 H new ATOM 0 HD11 ILE A 24 -1.160 -1.044 8.602 1.00 0.55 H new ATOM 0 HD12 ILE A 24 -1.643 -0.118 7.161 1.00 0.55 H new ATOM 0 HD13 ILE A 24 -0.774 -1.660 6.977 1.00 0.55 H new ATOM 352 N GLU A 25 1.651 2.494 4.179 1.00 0.27 N ATOM 353 CA GLU A 25 1.774 2.814 2.772 1.00 0.21 C ATOM 354 C GLU A 25 2.984 3.721 2.527 1.00 0.22 C ATOM 355 O GLU A 25 3.663 3.607 1.510 1.00 0.28 O ATOM 356 CB GLU A 25 0.488 3.471 2.264 1.00 0.21 C ATOM 357 CG GLU A 25 0.150 2.958 0.852 1.00 0.24 C ATOM 358 CD GLU A 25 -0.350 1.514 0.821 1.00 1.13 C ATOM 359 OE1 GLU A 25 -0.461 0.912 1.911 1.00 2.34 O ATOM 360 OE2 GLU A 25 -0.608 1.037 -0.305 1.00 2.25 O ATOM 0 H GLU A 25 0.860 2.928 4.654 1.00 0.27 H new ATOM 0 HA GLU A 25 1.930 1.889 2.217 1.00 0.21 H new ATOM 0 HB2 GLU A 25 -0.334 3.252 2.945 1.00 0.21 H new ATOM 0 HB3 GLU A 25 0.607 4.554 2.246 1.00 0.21 H new ATOM 0 HG2 GLU A 25 -0.610 3.605 0.413 1.00 0.24 H new ATOM 0 HG3 GLU A 25 1.038 3.038 0.225 1.00 0.24 H new ATOM 367 N LYS A 26 3.289 4.637 3.451 1.00 0.25 N ATOM 368 CA LYS A 26 4.499 5.435 3.362 1.00 0.28 C ATOM 369 C LYS A 26 5.747 4.550 3.319 1.00 0.24 C ATOM 370 O LYS A 26 6.715 4.892 2.643 1.00 0.26 O ATOM 371 CB LYS A 26 4.557 6.434 4.521 1.00 0.43 C ATOM 372 CG LYS A 26 3.797 7.737 4.228 1.00 0.56 C ATOM 373 CD LYS A 26 4.563 8.586 3.195 1.00 0.80 C ATOM 374 CE LYS A 26 4.002 10.006 3.033 1.00 0.90 C ATOM 375 NZ LYS A 26 4.315 10.877 4.186 1.00 1.23 N ATOM 0 H LYS A 26 2.710 4.839 4.266 1.00 0.25 H new ATOM 0 HA LYS A 26 4.475 5.997 2.428 1.00 0.28 H new ATOM 0 HB2 LYS A 26 4.140 5.970 5.415 1.00 0.43 H new ATOM 0 HB3 LYS A 26 5.599 6.669 4.740 1.00 0.43 H new ATOM 0 HG2 LYS A 26 2.800 7.507 3.852 1.00 0.56 H new ATOM 0 HG3 LYS A 26 3.667 8.304 5.150 1.00 0.56 H new ATOM 0 HD2 LYS A 26 5.610 8.649 3.493 1.00 0.80 H new ATOM 0 HD3 LYS A 26 4.536 8.081 2.230 1.00 0.80 H new ATOM 0 HE2 LYS A 26 4.408 10.452 2.125 1.00 0.90 H new ATOM 0 HE3 LYS A 26 2.921 9.953 2.906 1.00 0.90 H new ATOM 0 HZ1 LYS A 26 3.914 11.823 4.026 1.00 1.23 H new ATOM 0 HZ2 LYS A 26 3.905 10.469 5.050 1.00 1.23 H new ATOM 0 HZ3 LYS A 26 5.347 10.952 4.294 1.00 1.23 H new ATOM 389 N GLY A 27 5.726 3.403 3.999 1.00 0.25 N ATOM 390 CA GLY A 27 6.744 2.390 3.794 1.00 0.29 C ATOM 391 C GLY A 27 6.804 1.986 2.319 1.00 0.26 C ATOM 392 O GLY A 27 7.881 1.965 1.728 1.00 0.28 O ATOM 0 H GLY A 27 5.017 3.160 4.691 1.00 0.25 H new ATOM 0 HA2 GLY A 27 7.714 2.770 4.113 1.00 0.29 H new ATOM 0 HA3 GLY A 27 6.526 1.517 4.408 1.00 0.29 H new ATOM 396 N LEU A 28 5.662 1.716 1.683 1.00 0.25 N ATOM 397 CA LEU A 28 5.658 1.417 0.256 1.00 0.25 C ATOM 398 C LEU A 28 6.117 2.600 -0.587 1.00 0.23 C ATOM 399 O LEU A 28 6.700 2.382 -1.641 1.00 0.24 O ATOM 400 CB LEU A 28 4.291 0.957 -0.222 1.00 0.26 C ATOM 401 CG LEU A 28 3.867 -0.363 0.432 1.00 0.28 C ATOM 402 CD1 LEU A 28 2.411 -0.585 0.024 1.00 0.33 C ATOM 403 CD2 LEU A 28 4.811 -1.526 0.073 1.00 0.29 C ATOM 0 H LEU A 28 4.744 1.699 2.127 1.00 0.25 H new ATOM 0 HA LEU A 28 6.372 0.604 0.123 1.00 0.25 H new ATOM 0 HB2 LEU A 28 3.551 1.726 0.001 1.00 0.26 H new ATOM 0 HB3 LEU A 28 4.308 0.836 -1.305 1.00 0.26 H new ATOM 0 HG LEU A 28 3.941 -0.317 1.519 1.00 0.28 H new ATOM 0 HD11 LEU A 28 2.048 -1.515 0.461 1.00 0.33 H new ATOM 0 HD12 LEU A 28 1.802 0.245 0.382 1.00 0.33 H new ATOM 0 HD13 LEU A 28 2.342 -0.644 -1.062 1.00 0.33 H new ATOM 0 HD21 LEU A 28 4.467 -2.438 0.561 1.00 0.29 H new ATOM 0 HD22 LEU A 28 4.814 -1.672 -1.007 1.00 0.29 H new ATOM 0 HD23 LEU A 28 5.821 -1.293 0.411 1.00 0.29 H new ATOM 415 N LYS A 29 5.908 3.844 -0.145 1.00 0.24 N ATOM 416 CA LYS A 29 6.458 4.999 -0.850 1.00 0.28 C ATOM 417 C LYS A 29 8.000 4.930 -0.920 1.00 0.31 C ATOM 418 O LYS A 29 8.599 5.623 -1.738 1.00 0.39 O ATOM 419 CB LYS A 29 5.895 6.329 -0.319 1.00 0.37 C ATOM 420 CG LYS A 29 6.598 7.542 -0.959 1.00 0.54 C ATOM 421 CD LYS A 29 5.854 8.861 -0.719 1.00 0.79 C ATOM 422 CE LYS A 29 4.594 8.996 -1.593 1.00 0.97 C ATOM 423 NZ LYS A 29 4.783 9.959 -2.706 1.00 1.72 N ATOM 0 H LYS A 29 5.367 4.073 0.689 1.00 0.24 H new ATOM 0 HA LYS A 29 6.120 4.961 -1.885 1.00 0.28 H new ATOM 0 HB2 LYS A 29 4.825 6.379 -0.523 1.00 0.37 H new ATOM 0 HB3 LYS A 29 6.015 6.368 0.764 1.00 0.37 H new ATOM 0 HG2 LYS A 29 7.608 7.623 -0.558 1.00 0.54 H new ATOM 0 HG3 LYS A 29 6.694 7.375 -2.032 1.00 0.54 H new ATOM 0 HD2 LYS A 29 5.572 8.929 0.332 1.00 0.79 H new ATOM 0 HD3 LYS A 29 6.525 9.695 -0.924 1.00 0.79 H new ATOM 0 HE2 LYS A 29 4.331 8.020 -2.000 1.00 0.97 H new ATOM 0 HE3 LYS A 29 3.757 9.319 -0.974 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 3.862 10.353 -2.985 1.00 1.72 H new ATOM 0 HZ2 LYS A 29 5.409 10.729 -2.396 1.00 1.72 H new ATOM 0 HZ3 LYS A 29 5.211 9.471 -3.519 1.00 1.72 H new ATOM 437 N ARG A 30 8.660 4.111 -0.092 1.00 0.28 N ATOM 438 CA ARG A 30 10.087 3.837 -0.255 1.00 0.33 C ATOM 439 C ARG A 30 10.409 2.813 -1.366 1.00 0.31 C ATOM 440 O ARG A 30 11.574 2.716 -1.752 1.00 0.43 O ATOM 441 CB ARG A 30 10.711 3.414 1.091 1.00 0.48 C ATOM 442 CG ARG A 30 11.531 4.523 1.766 1.00 0.74 C ATOM 443 CD ARG A 30 10.665 5.396 2.687 1.00 0.90 C ATOM 444 NE ARG A 30 11.485 6.340 3.469 1.00 1.70 N ATOM 445 CZ ARG A 30 12.292 6.003 4.492 1.00 2.68 C ATOM 446 NH1 ARG A 30 12.365 4.729 4.892 1.00 3.53 N ATOM 447 NH2 ARG A 30 13.027 6.937 5.107 1.00 3.51 N ATOM 0 H ARG A 30 8.227 3.629 0.695 1.00 0.28 H new ATOM 0 HA ARG A 30 10.540 4.772 -0.585 1.00 0.33 H new ATOM 0 HB2 ARG A 30 9.916 3.099 1.767 1.00 0.48 H new ATOM 0 HB3 ARG A 30 11.352 2.548 0.928 1.00 0.48 H new ATOM 0 HG2 ARG A 30 12.339 4.076 2.344 1.00 0.74 H new ATOM 0 HG3 ARG A 30 11.994 5.148 1.002 1.00 0.74 H new ATOM 0 HD2 ARG A 30 9.942 5.950 2.089 1.00 0.90 H new ATOM 0 HD3 ARG A 30 10.097 4.759 3.365 1.00 0.90 H new ATOM 0 HE ARG A 30 11.437 7.327 3.214 1.00 1.70 H new ATOM 0 HH11 ARG A 30 11.810 4.014 4.422 1.00 3.53 H new ATOM 0 HH12 ARG A 30 12.976 4.472 5.667 1.00 3.53 H new ATOM 0 HH21 ARG A 30 12.977 7.909 4.801 1.00 3.51 H new ATOM 0 HH22 ARG A 30 13.637 6.677 5.882 1.00 3.51 H new ATOM 461 N MET A 31 9.453 2.019 -1.865 1.00 0.25 N ATOM 462 CA MET A 31 9.760 0.923 -2.790 1.00 0.24 C ATOM 463 C MET A 31 10.044 1.423 -4.221 1.00 0.26 C ATOM 464 O MET A 31 9.327 2.283 -4.731 1.00 0.28 O ATOM 465 CB MET A 31 8.644 -0.138 -2.768 1.00 0.26 C ATOM 466 CG MET A 31 8.796 -1.185 -1.650 1.00 0.52 C ATOM 467 SD MET A 31 9.561 -0.674 -0.083 1.00 2.12 S ATOM 468 CE MET A 31 11.177 -1.469 -0.264 1.00 2.57 C ATOM 0 H MET A 31 8.462 2.116 -1.643 1.00 0.25 H new ATOM 0 HA MET A 31 10.680 0.453 -2.443 1.00 0.24 H new ATOM 0 HB2 MET A 31 7.683 0.363 -2.654 1.00 0.26 H new ATOM 0 HB3 MET A 31 8.624 -0.650 -3.730 1.00 0.26 H new ATOM 0 HG2 MET A 31 7.804 -1.574 -1.423 1.00 0.52 H new ATOM 0 HG3 MET A 31 9.380 -2.014 -2.049 1.00 0.52 H new ATOM 0 HE1 MET A 31 11.902 -0.970 0.379 1.00 2.57 H new ATOM 0 HE2 MET A 31 11.100 -2.518 0.022 1.00 2.57 H new ATOM 0 HE3 MET A 31 11.503 -1.399 -1.302 1.00 2.57 H new ATOM 478 N PRO A 32 11.080 0.881 -4.887 1.00 0.29 N ATOM 479 CA PRO A 32 11.549 1.354 -6.185 1.00 0.33 C ATOM 480 C PRO A 32 10.486 1.143 -7.261 1.00 0.30 C ATOM 481 O PRO A 32 10.354 0.030 -7.749 1.00 0.46 O ATOM 482 CB PRO A 32 12.801 0.517 -6.493 1.00 0.48 C ATOM 483 CG PRO A 32 12.583 -0.771 -5.697 1.00 0.45 C ATOM 484 CD PRO A 32 11.864 -0.266 -4.450 1.00 0.33 C ATOM 0 HA PRO A 32 11.764 2.422 -6.169 1.00 0.33 H new ATOM 0 HB2 PRO A 32 12.896 0.317 -7.560 1.00 0.48 H new ATOM 0 HB3 PRO A 32 13.711 1.030 -6.183 1.00 0.48 H new ATOM 0 HG2 PRO A 32 11.981 -1.493 -6.249 1.00 0.45 H new ATOM 0 HG3 PRO A 32 13.525 -1.262 -5.452 1.00 0.45 H new ATOM 0 HD2 PRO A 32 11.224 -1.040 -4.026 1.00 0.33 H new ATOM 0 HD3 PRO A 32 12.576 0.018 -3.675 1.00 0.33 H new ATOM 492 N GLY A 33 9.720 2.176 -7.619 1.00 0.21 N ATOM 493 CA GLY A 33 8.716 2.110 -8.674 1.00 0.19 C ATOM 494 C GLY A 33 7.430 2.790 -8.223 1.00 0.17 C ATOM 495 O GLY A 33 6.563 3.089 -9.040 1.00 0.22 O ATOM 0 H GLY A 33 9.783 3.093 -7.176 1.00 0.21 H new ATOM 0 HA2 GLY A 33 9.094 2.592 -9.575 1.00 0.19 H new ATOM 0 HA3 GLY A 33 8.515 1.070 -8.930 1.00 0.19 H new ATOM 499 N VAL A 34 7.285 3.028 -6.916 1.00 0.17 N ATOM 500 CA VAL A 34 6.181 3.798 -6.374 1.00 0.16 C ATOM 501 C VAL A 34 6.282 5.265 -6.790 1.00 0.17 C ATOM 502 O VAL A 34 7.376 5.795 -6.977 1.00 0.22 O ATOM 503 CB VAL A 34 6.184 3.626 -4.854 1.00 0.21 C ATOM 504 CG1 VAL A 34 7.340 4.421 -4.232 1.00 0.29 C ATOM 505 CG2 VAL A 34 4.835 4.018 -4.238 1.00 0.28 C ATOM 0 H VAL A 34 7.936 2.687 -6.209 1.00 0.17 H new ATOM 0 HA VAL A 34 5.233 3.436 -6.772 1.00 0.16 H new ATOM 0 HB VAL A 34 6.337 2.570 -4.631 1.00 0.21 H new ATOM 0 HG11 VAL A 34 7.331 4.290 -3.150 1.00 0.29 H new ATOM 0 HG12 VAL A 34 8.287 4.060 -4.633 1.00 0.29 H new ATOM 0 HG13 VAL A 34 7.224 5.478 -4.471 1.00 0.29 H new ATOM 0 HG21 VAL A 34 4.875 3.883 -3.157 1.00 0.28 H new ATOM 0 HG22 VAL A 34 4.621 5.062 -4.465 1.00 0.28 H new ATOM 0 HG23 VAL A 34 4.049 3.388 -4.653 1.00 0.28 H new ATOM 515 N THR A 35 5.129 5.925 -6.899 1.00 0.19 N ATOM 516 CA THR A 35 5.029 7.373 -6.988 1.00 0.24 C ATOM 517 C THR A 35 4.378 7.875 -5.705 1.00 0.27 C ATOM 518 O THR A 35 5.027 8.567 -4.917 1.00 0.42 O ATOM 519 CB THR A 35 4.253 7.810 -8.247 1.00 0.31 C ATOM 520 OG1 THR A 35 3.831 6.685 -8.990 1.00 0.37 O ATOM 521 CG2 THR A 35 5.128 8.685 -9.147 1.00 0.36 C ATOM 0 H THR A 35 4.224 5.455 -6.928 1.00 0.19 H new ATOM 0 HA THR A 35 6.021 7.814 -7.088 1.00 0.24 H new ATOM 0 HB THR A 35 3.384 8.378 -7.914 1.00 0.31 H new ATOM 0 HG1 THR A 35 2.944 6.403 -8.682 1.00 0.37 H new ATOM 0 HG21 THR A 35 4.560 8.982 -10.029 1.00 0.36 H new ATOM 0 HG22 THR A 35 5.438 9.575 -8.599 1.00 0.36 H new ATOM 0 HG23 THR A 35 6.010 8.123 -9.455 1.00 0.36 H new ATOM 529 N ASP A 36 3.108 7.516 -5.476 1.00 0.21 N ATOM 530 CA ASP A 36 2.274 8.210 -4.499 1.00 0.23 C ATOM 531 C ASP A 36 1.279 7.288 -3.818 1.00 0.32 C ATOM 532 O ASP A 36 0.601 6.516 -4.481 1.00 0.67 O ATOM 533 CB ASP A 36 1.579 9.414 -5.143 1.00 0.37 C ATOM 534 CG ASP A 36 2.528 10.595 -5.185 1.00 1.78 C ATOM 535 OD1 ASP A 36 2.863 11.069 -4.075 1.00 2.22 O ATOM 536 OD2 ASP A 36 2.982 10.934 -6.296 1.00 3.36 O ATOM 0 H ASP A 36 2.640 6.748 -5.957 1.00 0.21 H new ATOM 0 HA ASP A 36 2.934 8.575 -3.712 1.00 0.23 H new ATOM 0 HB2 ASP A 36 1.255 9.161 -6.152 1.00 0.37 H new ATOM 0 HB3 ASP A 36 0.685 9.675 -4.577 1.00 0.37 H new ATOM 541 N ALA A 37 1.208 7.384 -2.488 1.00 0.19 N ATOM 542 CA ALA A 37 0.349 6.596 -1.622 1.00 0.24 C ATOM 543 C ALA A 37 -0.711 7.516 -1.022 1.00 0.34 C ATOM 544 O ALA A 37 -0.378 8.624 -0.600 1.00 0.59 O ATOM 545 CB ALA A 37 1.212 5.985 -0.519 1.00 0.41 C ATOM 0 H ALA A 37 1.780 8.049 -1.967 1.00 0.19 H new ATOM 0 HA ALA A 37 -0.145 5.798 -2.177 1.00 0.24 H new ATOM 0 HB1 ALA A 37 0.586 5.388 0.144 1.00 0.41 H new ATOM 0 HB2 ALA A 37 1.977 5.350 -0.965 1.00 0.41 H new ATOM 0 HB3 ALA A 37 1.690 6.781 0.052 1.00 0.41 H new ATOM 551 N ASN A 38 -1.968 7.068 -0.976 1.00 0.25 N ATOM 552 CA ASN A 38 -3.096 7.824 -0.452 1.00 0.30 C ATOM 553 C ASN A 38 -3.984 6.871 0.345 1.00 0.23 C ATOM 554 O ASN A 38 -4.576 5.941 -0.201 1.00 0.22 O ATOM 555 CB ASN A 38 -3.870 8.491 -1.595 1.00 0.40 C ATOM 556 CG ASN A 38 -3.247 9.822 -2.003 1.00 0.70 C ATOM 557 OD1 ASN A 38 -3.428 10.827 -1.323 1.00 1.34 O ATOM 558 ND2 ASN A 38 -2.516 9.853 -3.114 1.00 1.10 N ATOM 0 H ASN A 38 -2.231 6.142 -1.313 1.00 0.25 H new ATOM 0 HA ASN A 38 -2.746 8.621 0.204 1.00 0.30 H new ATOM 0 HB2 ASN A 38 -3.894 7.823 -2.456 1.00 0.40 H new ATOM 0 HB3 ASN A 38 -4.903 8.653 -1.288 1.00 0.40 H new ATOM 0 HD21 ASN A 38 -2.090 10.728 -3.420 1.00 1.10 H new ATOM 0 HD22 ASN A 38 -2.382 9.002 -3.660 1.00 1.10 H new ATOM 565 N VAL A 39 -4.038 7.087 1.660 1.00 0.26 N ATOM 566 CA VAL A 39 -4.786 6.260 2.594 1.00 0.28 C ATOM 567 C VAL A 39 -6.252 6.707 2.650 1.00 0.25 C ATOM 568 O VAL A 39 -6.525 7.904 2.611 1.00 0.34 O ATOM 569 CB VAL A 39 -4.063 6.308 3.949 1.00 0.46 C ATOM 570 CG1 VAL A 39 -4.248 7.643 4.686 1.00 0.60 C ATOM 571 CG2 VAL A 39 -4.511 5.148 4.831 1.00 0.59 C ATOM 0 H VAL A 39 -3.550 7.861 2.111 1.00 0.26 H new ATOM 0 HA VAL A 39 -4.820 5.219 2.271 1.00 0.28 H new ATOM 0 HB VAL A 39 -2.998 6.215 3.737 1.00 0.46 H new ATOM 0 HG11 VAL A 39 -3.713 7.612 5.635 1.00 0.60 H new ATOM 0 HG12 VAL A 39 -3.854 8.454 4.074 1.00 0.60 H new ATOM 0 HG13 VAL A 39 -5.309 7.812 4.873 1.00 0.60 H new ATOM 0 HG21 VAL A 39 -3.990 5.196 5.787 1.00 0.59 H new ATOM 0 HG22 VAL A 39 -5.586 5.213 5.000 1.00 0.59 H new ATOM 0 HG23 VAL A 39 -4.278 4.205 4.337 1.00 0.59 H new ATOM 581 N ASN A 40 -7.195 5.759 2.741 1.00 0.24 N ATOM 582 CA ASN A 40 -8.625 6.032 2.805 1.00 0.26 C ATOM 583 C ASN A 40 -9.223 5.113 3.874 1.00 0.28 C ATOM 584 O ASN A 40 -10.058 4.244 3.607 1.00 0.26 O ATOM 585 CB ASN A 40 -9.261 5.827 1.414 1.00 0.27 C ATOM 586 CG ASN A 40 -9.432 7.129 0.630 1.00 1.59 C ATOM 587 OD1 ASN A 40 -9.667 8.191 1.197 1.00 1.95 O ATOM 588 ND2 ASN A 40 -9.345 7.056 -0.694 1.00 2.52 N ATOM 0 H ASN A 40 -6.974 4.764 2.772 1.00 0.24 H new ATOM 0 HA ASN A 40 -8.826 7.067 3.083 1.00 0.26 H new ATOM 0 HB2 ASN A 40 -8.641 5.142 0.836 1.00 0.27 H new ATOM 0 HB3 ASN A 40 -10.235 5.352 1.534 1.00 0.27 H new ATOM 0 HD21 ASN A 40 -9.475 7.894 -1.261 1.00 2.52 H new ATOM 0 HD22 ASN A 40 -9.149 6.162 -1.144 1.00 2.52 H new ATOM 595 N LEU A 41 -8.816 5.334 5.129 1.00 0.36 N ATOM 596 CA LEU A 41 -9.377 4.620 6.272 1.00 0.40 C ATOM 597 C LEU A 41 -10.862 4.909 6.462 1.00 0.45 C ATOM 598 O LEU A 41 -11.552 4.119 7.092 1.00 0.47 O ATOM 599 CB LEU A 41 -8.611 4.934 7.561 1.00 0.52 C ATOM 600 CG LEU A 41 -7.171 4.413 7.520 1.00 0.57 C ATOM 601 CD1 LEU A 41 -6.511 4.615 8.884 1.00 0.69 C ATOM 602 CD2 LEU A 41 -7.135 2.926 7.150 1.00 0.56 C ATOM 0 H LEU A 41 -8.093 6.009 5.376 1.00 0.36 H new ATOM 0 HA LEU A 41 -9.269 3.558 6.052 1.00 0.40 H new ATOM 0 HB2 LEU A 41 -8.601 6.012 7.722 1.00 0.52 H new ATOM 0 HB3 LEU A 41 -9.132 4.490 8.409 1.00 0.52 H new ATOM 0 HG LEU A 41 -6.627 4.972 6.759 1.00 0.57 H new ATOM 0 HD11 LEU A 41 -5.487 4.243 8.851 1.00 0.69 H new ATOM 0 HD12 LEU A 41 -6.504 5.677 9.131 1.00 0.69 H new ATOM 0 HD13 LEU A 41 -7.071 4.069 9.644 1.00 0.69 H new ATOM 0 HD21 LEU A 41 -6.101 2.581 7.128 1.00 0.56 H new ATOM 0 HD22 LEU A 41 -7.693 2.353 7.891 1.00 0.56 H new ATOM 0 HD23 LEU A 41 -7.586 2.784 6.168 1.00 0.56 H new ATOM 614 N ALA A 42 -11.367 5.984 5.851 1.00 0.49 N ATOM 615 CA ALA A 42 -12.796 6.257 5.754 1.00 0.55 C ATOM 616 C ALA A 42 -13.544 5.106 5.073 1.00 0.52 C ATOM 617 O ALA A 42 -14.771 5.059 5.107 1.00 0.65 O ATOM 618 CB ALA A 42 -12.999 7.548 4.957 1.00 0.64 C ATOM 0 H ALA A 42 -10.786 6.694 5.406 1.00 0.49 H new ATOM 0 HA ALA A 42 -13.199 6.363 6.761 1.00 0.55 H new ATOM 0 HB1 ALA A 42 -14.065 7.763 4.878 1.00 0.64 H new ATOM 0 HB2 ALA A 42 -12.500 8.372 5.466 1.00 0.64 H new ATOM 0 HB3 ALA A 42 -12.577 7.429 3.959 1.00 0.64 H new ATOM 624 N THR A 43 -12.811 4.226 4.388 1.00 0.43 N ATOM 625 CA THR A 43 -13.343 3.064 3.710 1.00 0.42 C ATOM 626 C THR A 43 -12.442 1.853 3.994 1.00 0.34 C ATOM 627 O THR A 43 -12.465 0.888 3.236 1.00 0.34 O ATOM 628 CB THR A 43 -13.423 3.442 2.219 1.00 0.45 C ATOM 629 OG1 THR A 43 -14.071 4.696 2.099 1.00 0.54 O ATOM 630 CG2 THR A 43 -14.192 2.446 1.358 1.00 0.50 C ATOM 0 H THR A 43 -11.799 4.314 4.293 1.00 0.43 H new ATOM 0 HA THR A 43 -14.336 2.778 4.056 1.00 0.42 H new ATOM 0 HB THR A 43 -12.394 3.457 1.859 1.00 0.45 H new ATOM 0 HG1 THR A 43 -14.126 4.947 1.153 1.00 0.54 H new ATOM 0 HG21 THR A 43 -14.199 2.789 0.323 1.00 0.50 H new ATOM 0 HG22 THR A 43 -13.711 1.470 1.413 1.00 0.50 H new ATOM 0 HG23 THR A 43 -15.217 2.366 1.721 1.00 0.50 H new ATOM 638 N GLU A 44 -11.614 1.899 5.049 1.00 0.32 N ATOM 639 CA GLU A 44 -10.687 0.834 5.407 1.00 0.29 C ATOM 640 C GLU A 44 -9.877 0.362 4.191 1.00 0.27 C ATOM 641 O GLU A 44 -9.652 -0.834 4.007 1.00 0.35 O ATOM 642 CB GLU A 44 -11.443 -0.317 6.090 1.00 0.36 C ATOM 643 CG GLU A 44 -12.137 0.124 7.389 1.00 0.40 C ATOM 644 CD GLU A 44 -13.567 0.603 7.155 1.00 1.77 C ATOM 645 OE1 GLU A 44 -13.734 1.806 6.860 1.00 3.40 O ATOM 646 OE2 GLU A 44 -14.469 -0.254 7.267 1.00 2.38 O ATOM 0 H GLU A 44 -11.575 2.696 5.684 1.00 0.32 H new ATOM 0 HA GLU A 44 -9.963 1.226 6.122 1.00 0.29 H new ATOM 0 HB2 GLU A 44 -12.188 -0.717 5.402 1.00 0.36 H new ATOM 0 HB3 GLU A 44 -10.746 -1.125 6.311 1.00 0.36 H new ATOM 0 HG2 GLU A 44 -12.147 -0.709 8.092 1.00 0.40 H new ATOM 0 HG3 GLU A 44 -11.560 0.925 7.851 1.00 0.40 H new ATOM 653 N THR A 45 -9.442 1.309 3.357 1.00 0.24 N ATOM 654 CA THR A 45 -8.821 1.035 2.075 1.00 0.24 C ATOM 655 C THR A 45 -7.643 1.980 1.934 1.00 0.22 C ATOM 656 O THR A 45 -7.603 3.043 2.554 1.00 0.25 O ATOM 657 CB THR A 45 -9.870 1.242 0.961 1.00 0.31 C ATOM 658 OG1 THR A 45 -10.902 0.292 1.095 1.00 0.56 O ATOM 659 CG2 THR A 45 -9.361 1.101 -0.477 1.00 0.28 C ATOM 0 H THR A 45 -9.517 2.305 3.565 1.00 0.24 H new ATOM 0 HA THR A 45 -8.462 0.009 2.000 1.00 0.24 H new ATOM 0 HB THR A 45 -10.190 2.274 1.101 1.00 0.31 H new ATOM 0 HG1 THR A 45 -11.538 0.593 1.777 1.00 0.56 H new ATOM 0 HG21 THR A 45 -10.184 1.267 -1.172 1.00 0.28 H new ATOM 0 HG22 THR A 45 -8.578 1.837 -0.660 1.00 0.28 H new ATOM 0 HG23 THR A 45 -8.959 0.099 -0.624 1.00 0.28 H new ATOM 667 N VAL A 46 -6.671 1.588 1.122 1.00 0.22 N ATOM 668 CA VAL A 46 -5.580 2.449 0.726 1.00 0.20 C ATOM 669 C VAL A 46 -5.395 2.297 -0.772 1.00 0.18 C ATOM 670 O VAL A 46 -5.685 1.231 -1.321 1.00 0.22 O ATOM 671 CB VAL A 46 -4.336 2.082 1.538 1.00 0.29 C ATOM 672 CG1 VAL A 46 -3.902 0.627 1.316 1.00 0.42 C ATOM 673 CG2 VAL A 46 -3.156 2.989 1.190 1.00 0.26 C ATOM 0 H VAL A 46 -6.623 0.652 0.719 1.00 0.22 H new ATOM 0 HA VAL A 46 -5.782 3.500 0.931 1.00 0.20 H new ATOM 0 HB VAL A 46 -4.616 2.215 2.583 1.00 0.29 H new ATOM 0 HG11 VAL A 46 -3.015 0.416 1.914 1.00 0.42 H new ATOM 0 HG12 VAL A 46 -4.708 -0.043 1.614 1.00 0.42 H new ATOM 0 HG13 VAL A 46 -3.673 0.472 0.262 1.00 0.42 H new ATOM 0 HG21 VAL A 46 -2.289 2.702 1.784 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -2.920 2.888 0.131 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.417 4.025 1.407 1.00 0.26 H new ATOM 683 N ASN A 47 -4.951 3.375 -1.423 1.00 0.17 N ATOM 684 CA ASN A 47 -4.564 3.341 -2.818 1.00 0.22 C ATOM 685 C ASN A 47 -3.126 3.812 -2.951 1.00 0.17 C ATOM 686 O ASN A 47 -2.656 4.616 -2.148 1.00 0.23 O ATOM 687 CB ASN A 47 -5.553 4.131 -3.692 1.00 0.47 C ATOM 688 CG ASN A 47 -5.277 5.630 -3.739 1.00 1.16 C ATOM 689 OD1 ASN A 47 -5.917 6.407 -3.040 1.00 2.68 O ATOM 690 ND2 ASN A 47 -4.355 6.056 -4.602 1.00 0.85 N ATOM 0 H ASN A 47 -4.853 4.293 -0.989 1.00 0.17 H new ATOM 0 HA ASN A 47 -4.608 2.317 -3.190 1.00 0.22 H new ATOM 0 HB2 ASN A 47 -5.523 3.734 -4.707 1.00 0.47 H new ATOM 0 HB3 ASN A 47 -6.563 3.969 -3.317 1.00 0.47 H new ATOM 0 HD21 ASN A 47 -4.165 7.054 -4.695 1.00 0.85 H new ATOM 0 HD22 ASN A 47 -3.839 5.384 -5.170 1.00 0.85 H new ATOM 697 N VAL A 48 -2.429 3.299 -3.962 1.00 0.19 N ATOM 698 CA VAL A 48 -1.056 3.670 -4.238 1.00 0.22 C ATOM 699 C VAL A 48 -0.812 3.573 -5.741 1.00 0.19 C ATOM 700 O VAL A 48 -1.377 2.707 -6.408 1.00 0.20 O ATOM 701 CB VAL A 48 -0.072 2.859 -3.367 1.00 0.28 C ATOM 702 CG1 VAL A 48 -0.208 1.350 -3.580 1.00 0.30 C ATOM 703 CG2 VAL A 48 1.386 3.267 -3.625 1.00 0.36 C ATOM 0 H VAL A 48 -2.809 2.611 -4.612 1.00 0.19 H new ATOM 0 HA VAL A 48 -0.871 4.706 -3.955 1.00 0.22 H new ATOM 0 HB VAL A 48 -0.336 3.090 -2.335 1.00 0.28 H new ATOM 0 HG11 VAL A 48 0.506 0.827 -2.944 1.00 0.30 H new ATOM 0 HG12 VAL A 48 -1.220 1.036 -3.324 1.00 0.30 H new ATOM 0 HG13 VAL A 48 -0.007 1.110 -4.624 1.00 0.30 H new ATOM 0 HG21 VAL A 48 2.047 2.674 -2.993 1.00 0.36 H new ATOM 0 HG22 VAL A 48 1.633 3.093 -4.672 1.00 0.36 H new ATOM 0 HG23 VAL A 48 1.515 4.324 -3.393 1.00 0.36 H new ATOM 713 N ILE A 49 -0.019 4.509 -6.256 1.00 0.19 N ATOM 714 CA ILE A 49 0.363 4.650 -7.645 1.00 0.19 C ATOM 715 C ILE A 49 1.797 4.148 -7.760 1.00 0.19 C ATOM 716 O ILE A 49 2.658 4.576 -6.986 1.00 0.29 O ATOM 717 CB ILE A 49 0.231 6.116 -8.104 1.00 0.24 C ATOM 718 CG1 ILE A 49 -1.082 6.750 -7.604 1.00 0.36 C ATOM 719 CG2 ILE A 49 0.328 6.197 -9.638 1.00 0.34 C ATOM 720 CD1 ILE A 49 -1.280 8.178 -8.118 1.00 1.00 C ATOM 0 H ILE A 49 0.397 5.233 -5.670 1.00 0.19 H new ATOM 0 HA ILE A 49 -0.292 4.070 -8.295 1.00 0.19 H new ATOM 0 HB ILE A 49 1.052 6.684 -7.667 1.00 0.24 H new ATOM 0 HG12 ILE A 49 -1.923 6.134 -7.922 1.00 0.36 H new ATOM 0 HG13 ILE A 49 -1.086 6.756 -6.514 1.00 0.36 H new ATOM 0 HG21 ILE A 49 0.234 7.236 -9.954 1.00 0.34 H new ATOM 0 HG22 ILE A 49 1.292 5.805 -9.963 1.00 0.34 H new ATOM 0 HG23 ILE A 49 -0.473 5.608 -10.085 1.00 0.34 H new ATOM 0 HD11 ILE A 49 -2.220 8.575 -7.735 1.00 1.00 H new ATOM 0 HD12 ILE A 49 -0.456 8.805 -7.778 1.00 1.00 H new ATOM 0 HD13 ILE A 49 -1.306 8.172 -9.208 1.00 1.00 H new ATOM 732 N TYR A 50 2.041 3.226 -8.691 1.00 0.17 N ATOM 733 CA TYR A 50 3.350 2.640 -8.908 1.00 0.15 C ATOM 734 C TYR A 50 3.493 2.201 -10.354 1.00 0.15 C ATOM 735 O TYR A 50 2.512 2.161 -11.103 1.00 0.18 O ATOM 736 CB TYR A 50 3.572 1.437 -7.981 1.00 0.16 C ATOM 737 CG TYR A 50 2.413 0.452 -7.938 1.00 0.20 C ATOM 738 CD1 TYR A 50 2.071 -0.308 -9.075 1.00 1.69 C ATOM 739 CD2 TYR A 50 1.693 0.268 -6.745 1.00 1.71 C ATOM 740 CE1 TYR A 50 1.075 -1.295 -8.997 1.00 1.69 C ATOM 741 CE2 TYR A 50 0.721 -0.744 -6.658 1.00 1.74 C ATOM 742 CZ TYR A 50 0.438 -1.547 -7.775 1.00 0.34 C ATOM 743 OH TYR A 50 -0.313 -2.676 -7.631 1.00 0.40 O ATOM 0 H TYR A 50 1.323 2.866 -9.319 1.00 0.17 H new ATOM 0 HA TYR A 50 4.101 3.397 -8.683 1.00 0.15 H new ATOM 0 HB2 TYR A 50 4.470 0.908 -8.301 1.00 0.16 H new ATOM 0 HB3 TYR A 50 3.760 1.802 -6.971 1.00 0.16 H new ATOM 0 HD1 TYR A 50 2.578 -0.130 -10.012 1.00 1.69 H new ATOM 0 HD2 TYR A 50 1.887 0.905 -5.894 1.00 1.71 H new ATOM 0 HE1 TYR A 50 0.801 -1.858 -9.877 1.00 1.69 H new ATOM 0 HE2 TYR A 50 0.191 -0.904 -5.731 1.00 1.74 H new ATOM 0 HH TYR A 50 -0.571 -2.779 -6.691 1.00 0.40 H new ATOM 753 N ASP A 51 4.723 1.837 -10.713 1.00 0.16 N ATOM 754 CA ASP A 51 5.076 1.392 -12.036 1.00 0.19 C ATOM 755 C ASP A 51 5.258 -0.129 -12.050 1.00 0.19 C ATOM 756 O ASP A 51 6.232 -0.613 -11.466 1.00 0.21 O ATOM 757 CB ASP A 51 6.363 2.104 -12.432 1.00 0.27 C ATOM 758 CG ASP A 51 6.601 1.889 -13.915 1.00 0.33 C ATOM 759 OD1 ASP A 51 6.616 0.698 -14.297 1.00 1.31 O ATOM 760 OD2 ASP A 51 6.703 2.900 -14.641 1.00 1.28 O ATOM 0 H ASP A 51 5.512 1.848 -10.067 1.00 0.16 H new ATOM 0 HA ASP A 51 4.287 1.630 -12.749 1.00 0.19 H new ATOM 0 HB2 ASP A 51 6.289 3.169 -12.212 1.00 0.27 H new ATOM 0 HB3 ASP A 51 7.202 1.717 -11.854 1.00 0.27 H new ATOM 765 N PRO A 52 4.392 -0.893 -12.742 1.00 0.27 N ATOM 766 CA PRO A 52 4.462 -2.349 -12.801 1.00 0.33 C ATOM 767 C PRO A 52 5.673 -2.875 -13.580 1.00 0.36 C ATOM 768 O PRO A 52 5.745 -4.076 -13.834 1.00 0.49 O ATOM 769 CB PRO A 52 3.133 -2.785 -13.426 1.00 0.44 C ATOM 770 CG PRO A 52 2.797 -1.624 -14.356 1.00 0.45 C ATOM 771 CD PRO A 52 3.312 -0.408 -13.586 1.00 0.34 C ATOM 0 HA PRO A 52 4.605 -2.770 -11.806 1.00 0.33 H new ATOM 0 HB2 PRO A 52 3.232 -3.724 -13.971 1.00 0.44 H new ATOM 0 HB3 PRO A 52 2.361 -2.934 -12.671 1.00 0.44 H new ATOM 0 HG2 PRO A 52 3.288 -1.727 -15.324 1.00 0.45 H new ATOM 0 HG3 PRO A 52 1.726 -1.557 -14.547 1.00 0.45 H new ATOM 0 HD2 PRO A 52 3.667 0.364 -14.269 1.00 0.34 H new ATOM 0 HD3 PRO A 52 2.519 0.038 -12.986 1.00 0.34 H new ATOM 779 N ALA A 53 6.636 -2.021 -13.938 1.00 0.32 N ATOM 780 CA ALA A 53 7.878 -2.465 -14.559 1.00 0.39 C ATOM 781 C ALA A 53 8.810 -2.969 -13.462 1.00 0.35 C ATOM 782 O ALA A 53 9.452 -4.008 -13.601 1.00 0.42 O ATOM 783 CB ALA A 53 8.522 -1.320 -15.346 1.00 0.44 C ATOM 0 H ALA A 53 6.574 -1.012 -13.805 1.00 0.32 H new ATOM 0 HA ALA A 53 7.677 -3.271 -15.264 1.00 0.39 H new ATOM 0 HB1 ALA A 53 9.448 -1.668 -15.803 1.00 0.44 H new ATOM 0 HB2 ALA A 53 7.837 -0.983 -16.124 1.00 0.44 H new ATOM 0 HB3 ALA A 53 8.740 -0.492 -14.671 1.00 0.44 H new ATOM 789 N GLU A 54 8.856 -2.212 -12.365 1.00 0.33 N ATOM 790 CA GLU A 54 9.617 -2.516 -11.167 1.00 0.34 C ATOM 791 C GLU A 54 8.704 -3.148 -10.113 1.00 0.35 C ATOM 792 O GLU A 54 9.063 -4.114 -9.443 1.00 0.52 O ATOM 793 CB GLU A 54 10.192 -1.196 -10.641 1.00 0.36 C ATOM 794 CG GLU A 54 11.283 -0.634 -11.562 1.00 0.46 C ATOM 795 CD GLU A 54 12.031 0.524 -10.909 1.00 1.48 C ATOM 796 OE1 GLU A 54 11.345 1.441 -10.411 1.00 2.85 O ATOM 797 OE2 GLU A 54 13.281 0.470 -10.921 1.00 2.10 O ATOM 0 H GLU A 54 8.340 -1.335 -12.291 1.00 0.33 H new ATOM 0 HA GLU A 54 10.417 -3.222 -11.388 1.00 0.34 H new ATOM 0 HB2 GLU A 54 9.389 -0.465 -10.543 1.00 0.36 H new ATOM 0 HB3 GLU A 54 10.605 -1.352 -9.644 1.00 0.36 H new ATOM 0 HG2 GLU A 54 11.988 -1.425 -11.816 1.00 0.46 H new ATOM 0 HG3 GLU A 54 10.833 -0.296 -12.495 1.00 0.46 H new ATOM 804 N THR A 55 7.530 -2.539 -9.957 1.00 0.29 N ATOM 805 CA THR A 55 6.677 -2.557 -8.788 1.00 0.24 C ATOM 806 C THR A 55 5.181 -2.707 -8.975 1.00 0.30 C ATOM 807 O THR A 55 4.522 -1.910 -9.633 1.00 0.52 O ATOM 808 CB THR A 55 7.000 -1.344 -7.945 1.00 0.40 C ATOM 809 OG1 THR A 55 8.289 -1.571 -7.427 1.00 0.77 O ATOM 810 CG2 THR A 55 6.175 -1.266 -6.684 1.00 0.42 C ATOM 0 H THR A 55 7.126 -1.979 -10.708 1.00 0.29 H new ATOM 0 HA THR A 55 6.920 -3.499 -8.296 1.00 0.24 H new ATOM 0 HB THR A 55 6.850 -0.463 -8.569 1.00 0.40 H new ATOM 0 HG1 THR A 55 8.909 -0.904 -7.789 1.00 0.77 H new ATOM 0 HG21 THR A 55 6.453 -0.374 -6.122 1.00 0.42 H new ATOM 0 HG22 THR A 55 5.118 -1.216 -6.944 1.00 0.42 H new ATOM 0 HG23 THR A 55 6.358 -2.151 -6.074 1.00 0.42 H new ATOM 818 N GLY A 56 4.627 -3.642 -8.205 1.00 0.32 N ATOM 819 CA GLY A 56 3.241 -3.615 -7.829 1.00 0.54 C ATOM 820 C GLY A 56 3.049 -4.541 -6.637 1.00 0.36 C ATOM 821 O GLY A 56 4.000 -4.870 -5.921 1.00 0.27 O ATOM 0 H GLY A 56 5.142 -4.438 -7.830 1.00 0.32 H new ATOM 0 HA2 GLY A 56 2.937 -2.600 -7.574 1.00 0.54 H new ATOM 0 HA3 GLY A 56 2.616 -3.935 -8.662 1.00 0.54 H new ATOM 825 N THR A 57 1.802 -4.969 -6.481 1.00 0.36 N ATOM 826 CA THR A 57 1.292 -5.920 -5.509 1.00 0.27 C ATOM 827 C THR A 57 2.306 -7.009 -5.127 1.00 0.21 C ATOM 828 O THR A 57 2.520 -7.236 -3.940 1.00 0.22 O ATOM 829 CB THR A 57 -0.120 -6.388 -5.932 1.00 0.34 C ATOM 830 OG1 THR A 57 -0.453 -7.609 -5.324 1.00 0.53 O ATOM 831 CG2 THR A 57 -0.340 -6.557 -7.440 1.00 0.51 C ATOM 0 H THR A 57 1.057 -4.626 -7.088 1.00 0.36 H new ATOM 0 HA THR A 57 1.156 -5.426 -4.547 1.00 0.27 H new ATOM 0 HB THR A 57 -0.761 -5.572 -5.598 1.00 0.34 H new ATOM 0 HG1 THR A 57 -1.351 -7.881 -5.607 1.00 0.53 H new ATOM 0 HG21 THR A 57 -1.362 -6.888 -7.624 1.00 0.51 H new ATOM 0 HG22 THR A 57 -0.171 -5.604 -7.941 1.00 0.51 H new ATOM 0 HG23 THR A 57 0.357 -7.300 -7.828 1.00 0.51 H new ATOM 839 N ALA A 58 2.989 -7.623 -6.100 1.00 0.24 N ATOM 840 CA ALA A 58 4.057 -8.587 -5.837 1.00 0.25 C ATOM 841 C ALA A 58 5.055 -8.102 -4.776 1.00 0.22 C ATOM 842 O ALA A 58 5.295 -8.784 -3.782 1.00 0.25 O ATOM 843 CB ALA A 58 4.798 -8.900 -7.142 1.00 0.29 C ATOM 0 H ALA A 58 2.814 -7.463 -7.092 1.00 0.24 H new ATOM 0 HA ALA A 58 3.586 -9.487 -5.440 1.00 0.25 H new ATOM 0 HB1 ALA A 58 5.594 -9.618 -6.945 1.00 0.29 H new ATOM 0 HB2 ALA A 58 4.099 -9.321 -7.865 1.00 0.29 H new ATOM 0 HB3 ALA A 58 5.228 -7.983 -7.545 1.00 0.29 H new ATOM 849 N ALA A 59 5.677 -6.943 -5.011 1.00 0.19 N ATOM 850 CA ALA A 59 6.689 -6.403 -4.110 1.00 0.17 C ATOM 851 C ALA A 59 6.011 -5.862 -2.863 1.00 0.16 C ATOM 852 O ALA A 59 6.524 -5.955 -1.746 1.00 0.17 O ATOM 853 CB ALA A 59 7.503 -5.319 -4.824 1.00 0.18 C ATOM 0 H ALA A 59 5.492 -6.359 -5.827 1.00 0.19 H new ATOM 0 HA ALA A 59 7.381 -7.191 -3.811 1.00 0.17 H new ATOM 0 HB1 ALA A 59 8.256 -4.922 -4.143 1.00 0.18 H new ATOM 0 HB2 ALA A 59 7.994 -5.749 -5.697 1.00 0.18 H new ATOM 0 HB3 ALA A 59 6.839 -4.514 -5.140 1.00 0.18 H new ATOM 859 N ILE A 60 4.852 -5.248 -3.091 1.00 0.17 N ATOM 860 CA ILE A 60 4.135 -4.527 -2.079 1.00 0.17 C ATOM 861 C ILE A 60 3.714 -5.484 -0.971 1.00 0.16 C ATOM 862 O ILE A 60 4.157 -5.288 0.153 1.00 0.22 O ATOM 863 CB ILE A 60 3.030 -3.698 -2.761 1.00 0.22 C ATOM 864 CG1 ILE A 60 3.603 -2.302 -3.024 1.00 0.29 C ATOM 865 CG2 ILE A 60 1.738 -3.589 -1.953 1.00 0.29 C ATOM 866 CD1 ILE A 60 2.929 -1.569 -4.185 1.00 0.63 C ATOM 0 H ILE A 60 4.391 -5.246 -4.001 1.00 0.17 H new ATOM 0 HA ILE A 60 4.748 -3.792 -1.557 1.00 0.17 H new ATOM 0 HB ILE A 60 2.747 -4.209 -3.681 1.00 0.22 H new ATOM 0 HG12 ILE A 60 3.503 -1.702 -2.120 1.00 0.29 H new ATOM 0 HG13 ILE A 60 4.669 -2.390 -3.232 1.00 0.29 H new ATOM 0 HG21 ILE A 60 1.014 -2.990 -2.504 1.00 0.29 H new ATOM 0 HG22 ILE A 60 1.330 -4.585 -1.783 1.00 0.29 H new ATOM 0 HG23 ILE A 60 1.947 -3.114 -0.994 1.00 0.29 H new ATOM 0 HD11 ILE A 60 3.387 -0.588 -4.311 1.00 0.63 H new ATOM 0 HD12 ILE A 60 3.052 -2.147 -5.101 1.00 0.63 H new ATOM 0 HD13 ILE A 60 1.867 -1.448 -3.972 1.00 0.63 H new ATOM 878 N GLN A 61 2.937 -6.533 -1.260 1.00 0.16 N ATOM 879 CA GLN A 61 2.514 -7.506 -0.251 1.00 0.16 C ATOM 880 C GLN A 61 3.697 -7.945 0.617 1.00 0.16 C ATOM 881 O GLN A 61 3.626 -7.885 1.842 1.00 0.17 O ATOM 882 CB GLN A 61 1.900 -8.749 -0.908 1.00 0.23 C ATOM 883 CG GLN A 61 0.371 -8.824 -0.904 1.00 0.28 C ATOM 884 CD GLN A 61 -0.317 -8.064 -2.027 1.00 0.40 C ATOM 885 OE1 GLN A 61 -1.105 -8.644 -2.763 1.00 0.81 O ATOM 886 NE2 GLN A 61 -0.063 -6.768 -2.146 1.00 0.34 N ATOM 0 H GLN A 61 2.585 -6.730 -2.197 1.00 0.16 H new ATOM 0 HA GLN A 61 1.766 -7.017 0.372 1.00 0.16 H new ATOM 0 HB2 GLN A 61 2.244 -8.797 -1.941 1.00 0.23 H new ATOM 0 HB3 GLN A 61 2.289 -9.633 -0.402 1.00 0.23 H new ATOM 0 HG2 GLN A 61 0.074 -9.871 -0.961 1.00 0.28 H new ATOM 0 HG3 GLN A 61 0.007 -8.441 0.049 1.00 0.28 H new ATOM 0 HE21 GLN A 61 0.600 -6.318 -1.515 1.00 0.34 H new ATOM 0 HE22 GLN A 61 -0.531 -6.221 -2.869 1.00 0.34 H new ATOM 895 N GLU A 62 4.780 -8.368 -0.038 1.00 0.17 N ATOM 896 CA GLU A 62 6.041 -8.713 0.604 1.00 0.19 C ATOM 897 C GLU A 62 6.427 -7.708 1.688 1.00 0.20 C ATOM 898 O GLU A 62 6.644 -8.060 2.848 1.00 0.26 O ATOM 899 CB GLU A 62 7.130 -8.837 -0.483 1.00 0.23 C ATOM 900 CG GLU A 62 8.019 -10.072 -0.325 1.00 0.34 C ATOM 901 CD GLU A 62 8.994 -9.936 0.841 1.00 1.11 C ATOM 902 OE1 GLU A 62 9.348 -8.777 1.158 1.00 2.17 O ATOM 903 OE2 GLU A 62 9.414 -10.978 1.382 1.00 1.91 O ATOM 0 H GLU A 62 4.801 -8.481 -1.051 1.00 0.17 H new ATOM 0 HA GLU A 62 5.933 -9.669 1.115 1.00 0.19 H new ATOM 0 HB2 GLU A 62 6.652 -8.867 -1.462 1.00 0.23 H new ATOM 0 HB3 GLU A 62 7.756 -7.945 -0.461 1.00 0.23 H new ATOM 0 HG2 GLU A 62 7.393 -10.951 -0.172 1.00 0.34 H new ATOM 0 HG3 GLU A 62 8.578 -10.235 -1.246 1.00 0.34 H new ATOM 910 N LYS A 63 6.501 -6.431 1.316 1.00 0.19 N ATOM 911 CA LYS A 63 6.883 -5.420 2.270 1.00 0.20 C ATOM 912 C LYS A 63 5.777 -5.200 3.300 1.00 0.19 C ATOM 913 O LYS A 63 6.080 -5.063 4.480 1.00 0.20 O ATOM 914 CB LYS A 63 7.314 -4.153 1.524 1.00 0.21 C ATOM 915 CG LYS A 63 8.833 -3.988 1.659 1.00 0.32 C ATOM 916 CD LYS A 63 9.566 -5.098 0.878 1.00 0.47 C ATOM 917 CE LYS A 63 10.840 -5.587 1.583 1.00 0.84 C ATOM 918 NZ LYS A 63 11.187 -6.961 1.166 1.00 2.07 N ATOM 0 H LYS A 63 6.303 -6.087 0.376 1.00 0.19 H new ATOM 0 HA LYS A 63 7.746 -5.749 2.848 1.00 0.20 H new ATOM 0 HB2 LYS A 63 7.034 -4.221 0.473 1.00 0.21 H new ATOM 0 HB3 LYS A 63 6.803 -3.282 1.934 1.00 0.21 H new ATOM 0 HG2 LYS A 63 9.134 -3.010 1.283 1.00 0.32 H new ATOM 0 HG3 LYS A 63 9.117 -4.026 2.711 1.00 0.32 H new ATOM 0 HD2 LYS A 63 8.890 -5.941 0.735 1.00 0.47 H new ATOM 0 HD3 LYS A 63 9.826 -4.726 -0.113 1.00 0.47 H new ATOM 0 HE2 LYS A 63 11.667 -4.915 1.354 1.00 0.84 H new ATOM 0 HE3 LYS A 63 10.695 -5.557 2.663 1.00 0.84 H new ATOM 0 HZ1 LYS A 63 11.719 -7.431 1.926 1.00 2.07 H new ATOM 0 HZ2 LYS A 63 10.316 -7.495 0.972 1.00 2.07 H new ATOM 0 HZ3 LYS A 63 11.770 -6.926 0.306 1.00 2.07 H new ATOM 932 N ILE A 64 4.508 -5.191 2.890 1.00 0.18 N ATOM 933 CA ILE A 64 3.388 -4.996 3.788 1.00 0.19 C ATOM 934 C ILE A 64 3.447 -6.025 4.937 1.00 0.20 C ATOM 935 O ILE A 64 3.321 -5.654 6.107 1.00 0.23 O ATOM 936 CB ILE A 64 2.061 -5.065 3.021 1.00 0.19 C ATOM 937 CG1 ILE A 64 1.861 -3.946 1.992 1.00 0.23 C ATOM 938 CG2 ILE A 64 0.903 -5.029 4.020 1.00 0.21 C ATOM 939 CD1 ILE A 64 1.774 -2.571 2.633 1.00 0.43 C ATOM 0 H ILE A 64 4.235 -5.321 1.916 1.00 0.18 H new ATOM 0 HA ILE A 64 3.451 -4.001 4.229 1.00 0.19 H new ATOM 0 HB ILE A 64 2.087 -5.998 2.458 1.00 0.19 H new ATOM 0 HG12 ILE A 64 2.687 -3.960 1.281 1.00 0.23 H new ATOM 0 HG13 ILE A 64 0.950 -4.137 1.426 1.00 0.23 H new ATOM 0 HG21 ILE A 64 -0.044 -5.078 3.482 1.00 0.21 H new ATOM 0 HG22 ILE A 64 0.980 -5.880 4.697 1.00 0.21 H new ATOM 0 HG23 ILE A 64 0.947 -4.104 4.594 1.00 0.21 H new ATOM 0 HD11 ILE A 64 1.633 -1.817 1.859 1.00 0.43 H new ATOM 0 HD12 ILE A 64 0.931 -2.544 3.324 1.00 0.43 H new ATOM 0 HD13 ILE A 64 2.696 -2.364 3.177 1.00 0.43 H new ATOM 951 N GLU A 65 3.695 -7.302 4.609 1.00 0.18 N ATOM 952 CA GLU A 65 3.925 -8.342 5.607 1.00 0.21 C ATOM 953 C GLU A 65 4.988 -7.876 6.606 1.00 0.25 C ATOM 954 O GLU A 65 4.779 -7.901 7.817 1.00 0.28 O ATOM 955 CB GLU A 65 4.353 -9.638 4.907 1.00 0.21 C ATOM 956 CG GLU A 65 3.172 -10.404 4.294 1.00 0.24 C ATOM 957 CD GLU A 65 2.824 -11.632 5.127 1.00 0.63 C ATOM 958 OE1 GLU A 65 2.380 -11.430 6.277 1.00 1.39 O ATOM 959 OE2 GLU A 65 3.047 -12.749 4.613 1.00 2.23 O ATOM 0 H GLU A 65 3.740 -7.636 3.646 1.00 0.18 H new ATOM 0 HA GLU A 65 3.004 -8.536 6.158 1.00 0.21 H new ATOM 0 HB2 GLU A 65 5.072 -9.401 4.123 1.00 0.21 H new ATOM 0 HB3 GLU A 65 4.864 -10.281 5.624 1.00 0.21 H new ATOM 0 HG2 GLU A 65 2.304 -9.748 4.227 1.00 0.24 H new ATOM 0 HG3 GLU A 65 3.420 -10.709 3.277 1.00 0.24 H new ATOM 966 N LYS A 66 6.137 -7.426 6.100 1.00 0.31 N ATOM 967 CA LYS A 66 7.249 -6.989 6.934 1.00 0.36 C ATOM 968 C LYS A 66 6.886 -5.788 7.817 1.00 0.39 C ATOM 969 O LYS A 66 7.255 -5.763 8.988 1.00 0.50 O ATOM 970 CB LYS A 66 8.461 -6.672 6.055 1.00 0.35 C ATOM 971 CG LYS A 66 9.775 -7.186 6.670 1.00 0.59 C ATOM 972 CD LYS A 66 10.263 -8.482 5.996 1.00 1.46 C ATOM 973 CE LYS A 66 9.306 -9.684 6.100 1.00 2.53 C ATOM 974 NZ LYS A 66 9.288 -10.293 7.447 1.00 3.70 N ATOM 0 H LYS A 66 6.319 -7.356 5.099 1.00 0.31 H new ATOM 0 HA LYS A 66 7.495 -7.807 7.611 1.00 0.36 H new ATOM 0 HB2 LYS A 66 8.322 -7.121 5.072 1.00 0.35 H new ATOM 0 HB3 LYS A 66 8.528 -5.594 5.907 1.00 0.35 H new ATOM 0 HG2 LYS A 66 10.543 -6.418 6.577 1.00 0.59 H new ATOM 0 HG3 LYS A 66 9.630 -7.364 7.736 1.00 0.59 H new ATOM 0 HD2 LYS A 66 10.446 -8.276 4.941 1.00 1.46 H new ATOM 0 HD3 LYS A 66 11.220 -8.762 6.437 1.00 1.46 H new ATOM 0 HE2 LYS A 66 8.298 -9.362 5.839 1.00 2.53 H new ATOM 0 HE3 LYS A 66 9.599 -10.439 5.370 1.00 2.53 H new ATOM 0 HZ1 LYS A 66 8.627 -11.096 7.456 1.00 3.70 H new ATOM 0 HZ2 LYS A 66 10.242 -10.627 7.690 1.00 3.70 H new ATOM 0 HZ3 LYS A 66 8.982 -9.585 8.144 1.00 3.70 H new ATOM 988 N LEU A 67 6.166 -4.802 7.267 1.00 0.36 N ATOM 989 CA LEU A 67 5.561 -3.702 8.003 1.00 0.38 C ATOM 990 C LEU A 67 4.700 -4.201 9.172 1.00 0.34 C ATOM 991 O LEU A 67 4.443 -3.436 10.099 1.00 0.32 O ATOM 992 CB LEU A 67 4.763 -2.830 7.015 1.00 0.39 C ATOM 993 CG LEU A 67 5.618 -1.802 6.256 1.00 0.53 C ATOM 994 CD1 LEU A 67 7.050 -2.199 5.866 1.00 2.40 C ATOM 995 CD2 LEU A 67 4.887 -1.360 4.985 1.00 1.55 C ATOM 0 H LEU A 67 5.987 -4.753 6.264 1.00 0.36 H new ATOM 0 HA LEU A 67 6.343 -3.095 8.458 1.00 0.38 H new ATOM 0 HB2 LEU A 67 4.267 -3.478 6.293 1.00 0.39 H new ATOM 0 HB3 LEU A 67 3.980 -2.304 7.561 1.00 0.39 H new ATOM 0 HG LEU A 67 5.744 -1.007 6.991 1.00 0.53 H new ATOM 0 HD11 LEU A 67 7.526 -1.373 5.338 1.00 2.40 H new ATOM 0 HD12 LEU A 67 7.621 -2.432 6.765 1.00 2.40 H new ATOM 0 HD13 LEU A 67 7.021 -3.075 5.218 1.00 2.40 H new ATOM 0 HD21 LEU A 67 5.496 -0.631 4.450 1.00 1.55 H new ATOM 0 HD22 LEU A 67 4.712 -2.226 4.346 1.00 1.55 H new ATOM 0 HD23 LEU A 67 3.932 -0.908 5.253 1.00 1.55 H new ATOM 1007 N GLY A 68 4.274 -5.468 9.153 1.00 0.35 N ATOM 1008 CA GLY A 68 3.578 -6.107 10.256 1.00 0.31 C ATOM 1009 C GLY A 68 2.074 -6.023 10.051 1.00 0.26 C ATOM 1010 O GLY A 68 1.325 -5.983 11.026 1.00 0.30 O ATOM 0 H GLY A 68 4.410 -6.084 8.351 1.00 0.35 H new ATOM 0 HA2 GLY A 68 3.884 -7.150 10.332 1.00 0.31 H new ATOM 0 HA3 GLY A 68 3.851 -5.626 11.195 1.00 0.31 H new ATOM 1014 N TYR A 69 1.630 -5.987 8.791 1.00 0.25 N ATOM 1015 CA TYR A 69 0.217 -5.965 8.453 1.00 0.27 C ATOM 1016 C TYR A 69 0.025 -6.904 7.278 1.00 0.26 C ATOM 1017 O TYR A 69 0.990 -7.233 6.598 1.00 0.25 O ATOM 1018 CB TYR A 69 -0.209 -4.544 8.074 1.00 0.33 C ATOM 1019 CG TYR A 69 0.000 -3.533 9.179 1.00 0.33 C ATOM 1020 CD1 TYR A 69 1.275 -2.980 9.377 1.00 1.69 C ATOM 1021 CD2 TYR A 69 -1.079 -3.100 9.970 1.00 1.51 C ATOM 1022 CE1 TYR A 69 1.484 -2.026 10.382 1.00 1.70 C ATOM 1023 CE2 TYR A 69 -0.883 -2.091 10.929 1.00 1.52 C ATOM 1024 CZ TYR A 69 0.398 -1.558 11.140 1.00 0.43 C ATOM 1025 OH TYR A 69 0.564 -0.529 12.017 1.00 0.53 O ATOM 0 H TYR A 69 2.248 -5.972 7.980 1.00 0.25 H new ATOM 0 HA TYR A 69 -0.392 -6.280 9.300 1.00 0.27 H new ATOM 0 HB2 TYR A 69 0.351 -4.229 7.194 1.00 0.33 H new ATOM 0 HB3 TYR A 69 -1.263 -4.552 7.795 1.00 0.33 H new ATOM 0 HD1 TYR A 69 2.099 -3.291 8.752 1.00 1.69 H new ATOM 0 HD2 TYR A 69 -2.056 -3.542 9.841 1.00 1.51 H new ATOM 0 HE1 TYR A 69 2.479 -1.651 10.573 1.00 1.70 H new ATOM 0 HE2 TYR A 69 -1.720 -1.725 11.505 1.00 1.52 H new ATOM 0 HH TYR A 69 -0.290 -0.333 12.456 1.00 0.53 H new ATOM 1035 N HIS A 70 -1.212 -7.314 7.017 1.00 0.35 N ATOM 1036 CA HIS A 70 -1.536 -8.060 5.820 1.00 0.33 C ATOM 1037 C HIS A 70 -2.483 -7.175 5.012 1.00 0.31 C ATOM 1038 O HIS A 70 -3.422 -6.602 5.565 1.00 0.39 O ATOM 1039 CB HIS A 70 -2.074 -9.457 6.194 1.00 0.46 C ATOM 1040 CG HIS A 70 -3.468 -9.767 5.712 1.00 1.42 C ATOM 1041 ND1 HIS A 70 -3.918 -9.593 4.423 1.00 3.04 N ATOM 1042 CD2 HIS A 70 -4.569 -9.863 6.519 1.00 1.70 C ATOM 1043 CE1 HIS A 70 -5.249 -9.478 4.485 1.00 3.81 C ATOM 1044 NE2 HIS A 70 -5.701 -9.654 5.734 1.00 2.94 N ATOM 0 H HIS A 70 -2.009 -7.137 7.629 1.00 0.35 H new ATOM 0 HA HIS A 70 -0.672 -8.280 5.193 1.00 0.33 H new ATOM 0 HB2 HIS A 70 -1.394 -10.208 5.792 1.00 0.46 H new ATOM 0 HB3 HIS A 70 -2.053 -9.556 7.279 1.00 0.46 H new ATOM 0 HD1 HIS A 70 -3.345 -9.558 3.580 1.00 3.04 H new ATOM 0 HD2 HIS A 70 -4.562 -10.066 7.580 1.00 1.70 H new ATOM 0 HE1 HIS A 70 -5.881 -9.269 3.634 1.00 3.81 H new ATOM 1052 N VAL A 71 -2.227 -7.075 3.706 1.00 0.28 N ATOM 1053 CA VAL A 71 -3.150 -6.474 2.744 1.00 0.28 C ATOM 1054 C VAL A 71 -3.897 -7.565 1.964 1.00 0.30 C ATOM 1055 O VAL A 71 -3.357 -8.664 1.820 1.00 0.41 O ATOM 1056 CB VAL A 71 -2.391 -5.462 1.867 1.00 0.30 C ATOM 1057 CG1 VAL A 71 -1.480 -6.114 0.827 1.00 0.38 C ATOM 1058 CG2 VAL A 71 -3.335 -4.474 1.192 1.00 0.42 C ATOM 0 H VAL A 71 -1.363 -7.413 3.283 1.00 0.28 H new ATOM 0 HA VAL A 71 -3.928 -5.908 3.256 1.00 0.28 H new ATOM 0 HB VAL A 71 -1.746 -4.918 2.558 1.00 0.30 H new ATOM 0 HG11 VAL A 71 -0.978 -5.340 0.246 1.00 0.38 H new ATOM 0 HG12 VAL A 71 -0.735 -6.730 1.331 1.00 0.38 H new ATOM 0 HG13 VAL A 71 -2.076 -6.738 0.161 1.00 0.38 H new ATOM 0 HG21 VAL A 71 -2.758 -3.778 0.583 1.00 0.42 H new ATOM 0 HG22 VAL A 71 -4.036 -5.016 0.558 1.00 0.42 H new ATOM 0 HG23 VAL A 71 -3.886 -3.920 1.952 1.00 0.42 H new ATOM 1068 N VAL A 72 -5.137 -7.307 1.520 1.00 0.28 N ATOM 1069 CA VAL A 72 -5.878 -8.193 0.604 1.00 0.38 C ATOM 1070 C VAL A 72 -5.898 -7.578 -0.799 1.00 0.56 C ATOM 1071 O VAL A 72 -5.542 -6.418 -0.967 1.00 1.15 O ATOM 1072 CB VAL A 72 -7.331 -8.470 1.071 1.00 0.56 C ATOM 1073 CG1 VAL A 72 -7.502 -9.742 1.911 1.00 0.86 C ATOM 1074 CG2 VAL A 72 -7.969 -7.275 1.782 1.00 0.80 C ATOM 0 H VAL A 72 -5.659 -6.472 1.787 1.00 0.28 H new ATOM 0 HA VAL A 72 -5.358 -9.151 0.596 1.00 0.38 H new ATOM 0 HB VAL A 72 -7.867 -8.641 0.137 1.00 0.56 H new ATOM 0 HG11 VAL A 72 -8.549 -9.854 2.192 1.00 0.86 H new ATOM 0 HG12 VAL A 72 -7.188 -10.608 1.328 1.00 0.86 H new ATOM 0 HG13 VAL A 72 -6.891 -9.669 2.810 1.00 0.86 H new ATOM 0 HG21 VAL A 72 -8.984 -7.531 2.084 1.00 0.80 H new ATOM 0 HG22 VAL A 72 -7.381 -7.020 2.664 1.00 0.80 H new ATOM 0 HG23 VAL A 72 -7.996 -6.421 1.105 1.00 0.80 H new