USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=16 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 80:sc= 0.679 USER MOD Set 1.2: A 61 GLN : amide:sc= -0.965 X(o=-0.29,f=-0.5) USER MOD Set 2.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 70 HIS : no HE2:sc= -0.68 K(o=-0.68,f=-4.8!) USER MOD Set 3.1: A 5 GLN :FLIP amide:sc= 0.792 F(o=-0.61,f=1.7) USER MOD Set 3.2: A 35 THR OG1 : rot -161:sc= 0.909 USER MOD Single : A 6 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.0012) USER MOD Single : A 10 MET CE :methyl 156:sc= -0.0083 (180deg=-0.409) USER MOD Single : A 11 GLN :FLIP amide:sc= -1.06 F(o=-2.7!,f=-1.1) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -153:sc= 0.89 (180deg=0.0449) USER MOD Single : A 31 MET CE :methyl 156:sc= -0.1 (180deg=-0.977) USER MOD Single : A 38 ASN : amide:sc= 1.11 K(o=1.1,f=-0.14) USER MOD Single : A 40 ASN : amide:sc= -0.132 X(o=-0.13,f=-0.59) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 66:sc= 1.25 USER MOD Single : A 47 ASN : amide:sc= -0.231 X(o=-0.23,f=-0.61) USER MOD Single : A 50 TYR OH : rot 180:sc= 0.0292 USER MOD Single : A 55 THR OG1 : rot -160:sc= -0.552 USER MOD Single : A 63 LYS NZ :NH3+ 134:sc= 0.975 (180deg=-0.486!) 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 ----------------------------------------------------------------- ATOM 65 N GLN A 5 2.545 3.505 -15.667 1.00 0.37 N ATOM 66 CA GLN A 5 2.292 3.284 -14.257 1.00 0.32 C ATOM 67 C GLN A 5 0.794 3.295 -13.998 1.00 0.31 C ATOM 68 O GLN A 5 0.033 3.748 -14.854 1.00 0.37 O ATOM 69 CB GLN A 5 3.023 4.331 -13.419 1.00 0.34 C ATOM 70 CG GLN A 5 2.533 5.773 -13.622 1.00 0.37 C ATOM 71 CD GLN A 5 3.281 6.770 -12.739 1.00 0.41 C ATOM 72 OE1 GLN A 5 3.738 6.339 -11.566 1.00 0.68 O flip ATOM 73 NE2 GLN A 5 3.437 7.930 -13.104 1.00 0.42 N flip ATOM 0 HA GLN A 5 2.676 2.307 -13.964 1.00 0.32 H new ATOM 0 HB2 GLN A 5 2.918 4.071 -12.366 1.00 0.34 H new ATOM 0 HB3 GLN A 5 4.086 4.287 -13.654 1.00 0.34 H new ATOM 0 HG2 GLN A 5 2.658 6.053 -14.668 1.00 0.37 H new ATOM 0 HG3 GLN A 5 1.467 5.826 -13.403 1.00 0.37 H new ATOM 0 HE21 GLN A 5 3.076 8.233 -14.009 1.00 0.42 H new ATOM 0 HE22 GLN A 5 3.928 8.592 -12.503 1.00 0.42 H new ATOM 82 N LYS A 6 0.365 2.823 -12.824 1.00 0.27 N ATOM 83 CA LYS A 6 -1.048 2.828 -12.489 1.00 0.28 C ATOM 84 C LYS A 6 -1.241 2.975 -10.983 1.00 0.25 C ATOM 85 O LYS A 6 -0.322 2.747 -10.193 1.00 0.26 O ATOM 86 CB LYS A 6 -1.726 1.547 -13.009 1.00 0.34 C ATOM 87 CG LYS A 6 -2.393 1.804 -14.367 1.00 0.71 C ATOM 88 CD LYS A 6 -3.324 0.655 -14.770 1.00 1.51 C ATOM 89 CE LYS A 6 -3.976 0.938 -16.133 1.00 2.27 C ATOM 90 NZ LYS A 6 -3.030 0.858 -17.272 1.00 4.40 N ATOM 0 H LYS A 6 0.974 2.438 -12.102 1.00 0.27 H new ATOM 0 HA LYS A 6 -1.518 3.683 -12.974 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -0.987 0.751 -13.105 1.00 0.34 H new ATOM 0 HB3 LYS A 6 -2.471 1.206 -12.290 1.00 0.34 H new ATOM 0 HG2 LYS A 6 -2.961 2.733 -14.323 1.00 0.71 H new ATOM 0 HG3 LYS A 6 -1.626 1.935 -15.130 1.00 0.71 H new ATOM 0 HD2 LYS A 6 -2.761 -0.277 -14.817 1.00 1.51 H new ATOM 0 HD3 LYS A 6 -4.096 0.523 -14.012 1.00 1.51 H new ATOM 0 HE2 LYS A 6 -4.786 0.226 -16.294 1.00 2.27 H new ATOM 0 HE3 LYS A 6 -4.424 1.931 -16.113 1.00 2.27 H new ATOM 0 HZ1 LYS A 6 -3.539 1.043 -18.160 1.00 4.40 H new ATOM 0 HZ2 LYS A 6 -2.279 1.567 -17.150 1.00 4.40 H new ATOM 0 HZ3 LYS A 6 -2.608 -0.092 -17.306 1.00 4.40 H new ATOM 104 N GLU A 7 -2.472 3.344 -10.630 1.00 0.26 N ATOM 105 CA GLU A 7 -3.015 3.302 -9.293 1.00 0.28 C ATOM 106 C GLU A 7 -3.532 1.886 -9.044 1.00 0.35 C ATOM 107 O GLU A 7 -4.215 1.317 -9.895 1.00 0.57 O ATOM 108 CB GLU A 7 -4.115 4.370 -9.154 1.00 0.35 C ATOM 109 CG GLU A 7 -5.274 4.249 -10.158 1.00 0.54 C ATOM 110 CD GLU A 7 -6.189 5.463 -10.085 1.00 1.05 C ATOM 111 OE1 GLU A 7 -5.727 6.536 -10.527 1.00 1.92 O ATOM 112 OE2 GLU A 7 -7.325 5.293 -9.595 1.00 2.04 O ATOM 0 H GLU A 7 -3.144 3.697 -11.312 1.00 0.26 H new ATOM 0 HA GLU A 7 -2.259 3.530 -8.541 1.00 0.28 H new ATOM 0 HB2 GLU A 7 -4.523 4.320 -8.144 1.00 0.35 H new ATOM 0 HB3 GLU A 7 -3.660 5.354 -9.265 1.00 0.35 H new ATOM 0 HG2 GLU A 7 -4.876 4.150 -11.168 1.00 0.54 H new ATOM 0 HG3 GLU A 7 -5.846 3.345 -9.951 1.00 0.54 H new ATOM 119 N ILE A 8 -3.203 1.312 -7.886 1.00 0.29 N ATOM 120 CA ILE A 8 -3.924 0.180 -7.330 1.00 0.28 C ATOM 121 C ILE A 8 -4.739 0.729 -6.164 1.00 0.25 C ATOM 122 O ILE A 8 -4.341 1.736 -5.573 1.00 0.29 O ATOM 123 CB ILE A 8 -2.937 -0.932 -6.914 1.00 0.30 C ATOM 124 CG1 ILE A 8 -3.477 -2.346 -7.174 1.00 0.45 C ATOM 125 CG2 ILE A 8 -2.531 -0.830 -5.438 1.00 0.38 C ATOM 126 CD1 ILE A 8 -3.544 -2.672 -8.670 1.00 1.09 C ATOM 0 H ILE A 8 -2.423 1.626 -7.308 1.00 0.29 H new ATOM 0 HA ILE A 8 -4.592 -0.286 -8.054 1.00 0.28 H new ATOM 0 HB ILE A 8 -2.062 -0.771 -7.544 1.00 0.30 H new ATOM 0 HG12 ILE A 8 -2.840 -3.075 -6.673 1.00 0.45 H new ATOM 0 HG13 ILE A 8 -4.472 -2.439 -6.738 1.00 0.45 H new ATOM 0 HG21 ILE A 8 -1.836 -1.634 -5.195 1.00 0.38 H new ATOM 0 HG22 ILE A 8 -2.050 0.132 -5.259 1.00 0.38 H new ATOM 0 HG23 ILE A 8 -3.418 -0.915 -4.810 1.00 0.38 H new ATOM 0 HD11 ILE A 8 -3.932 -3.682 -8.805 1.00 1.09 H new ATOM 0 HD12 ILE A 8 -4.203 -1.961 -9.168 1.00 1.09 H new ATOM 0 HD13 ILE A 8 -2.545 -2.606 -9.102 1.00 1.09 H new ATOM 138 N ALA A 9 -5.846 0.064 -5.831 1.00 0.29 N ATOM 139 CA ALA A 9 -6.655 0.333 -4.654 1.00 0.32 C ATOM 140 C ALA A 9 -7.040 -1.018 -4.063 1.00 0.36 C ATOM 141 O ALA A 9 -7.421 -1.907 -4.819 1.00 0.48 O ATOM 142 CB ALA A 9 -7.885 1.161 -5.032 1.00 0.42 C ATOM 0 H ALA A 9 -6.212 -0.702 -6.396 1.00 0.29 H new ATOM 0 HA ALA A 9 -6.104 0.917 -3.917 1.00 0.32 H new ATOM 0 HB1 ALA A 9 -8.481 1.355 -4.140 1.00 0.42 H new ATOM 0 HB2 ALA A 9 -7.566 2.108 -5.468 1.00 0.42 H new ATOM 0 HB3 ALA A 9 -8.485 0.611 -5.757 1.00 0.42 H new ATOM 148 N MET A 10 -6.863 -1.202 -2.752 1.00 0.32 N ATOM 149 CA MET A 10 -7.071 -2.481 -2.090 1.00 0.36 C ATOM 150 C MET A 10 -7.364 -2.271 -0.601 1.00 0.35 C ATOM 151 O MET A 10 -7.150 -1.181 -0.072 1.00 0.38 O ATOM 152 CB MET A 10 -5.854 -3.382 -2.326 1.00 0.41 C ATOM 153 CG MET A 10 -4.546 -2.686 -1.942 1.00 0.49 C ATOM 154 SD MET A 10 -3.036 -3.588 -2.366 1.00 1.19 S ATOM 155 CE MET A 10 -1.810 -2.340 -1.918 1.00 0.87 C ATOM 0 H MET A 10 -6.569 -0.458 -2.120 1.00 0.32 H new ATOM 0 HA MET A 10 -7.942 -2.981 -2.514 1.00 0.36 H new ATOM 0 HB2 MET A 10 -5.962 -4.298 -1.745 1.00 0.41 H new ATOM 0 HB3 MET A 10 -5.816 -3.673 -3.376 1.00 0.41 H new ATOM 0 HG2 MET A 10 -4.516 -1.711 -2.429 1.00 0.49 H new ATOM 0 HG3 MET A 10 -4.552 -2.505 -0.867 1.00 0.49 H new ATOM 0 HE1 MET A 10 -0.859 -2.826 -1.702 1.00 0.87 H new ATOM 0 HE2 MET A 10 -1.681 -1.643 -2.746 1.00 0.87 H new ATOM 0 HE3 MET A 10 -2.149 -1.797 -1.036 1.00 0.87 H new ATOM 165 N GLN A 11 -7.857 -3.313 0.067 1.00 0.37 N ATOM 166 CA GLN A 11 -8.366 -3.267 1.430 1.00 0.44 C ATOM 167 C GLN A 11 -7.226 -3.652 2.366 1.00 0.37 C ATOM 168 O GLN A 11 -6.380 -4.455 1.976 1.00 0.37 O ATOM 169 CB GLN A 11 -9.546 -4.240 1.598 1.00 0.66 C ATOM 170 CG GLN A 11 -10.732 -3.985 0.652 1.00 0.58 C ATOM 171 CD GLN A 11 -10.456 -4.262 -0.829 1.00 1.20 C ATOM 172 OE1 GLN A 11 -9.617 -5.247 -1.148 1.00 2.99 O flip ATOM 173 NE2 GLN A 11 -10.943 -3.544 -1.695 1.00 0.69 N flip ATOM 0 H GLN A 11 -7.913 -4.245 -0.344 1.00 0.37 H new ATOM 0 HA GLN A 11 -8.727 -2.265 1.663 1.00 0.44 H new ATOM 0 HB2 GLN A 11 -9.186 -5.257 1.440 1.00 0.66 H new ATOM 0 HB3 GLN A 11 -9.901 -4.184 2.627 1.00 0.66 H new ATOM 0 HG2 GLN A 11 -11.570 -4.604 0.971 1.00 0.58 H new ATOM 0 HG3 GLN A 11 -11.045 -2.946 0.759 1.00 0.58 H new ATOM 0 HE21 GLN A 11 -11.584 -2.794 -1.435 1.00 0.69 H new ATOM 0 HE22 GLN A 11 -10.708 -3.696 -2.676 1.00 0.69 H new ATOM 182 N VAL A 12 -7.184 -3.116 3.588 1.00 0.47 N ATOM 183 CA VAL A 12 -6.134 -3.465 4.542 1.00 0.49 C ATOM 184 C VAL A 12 -6.727 -4.161 5.756 1.00 0.49 C ATOM 185 O VAL A 12 -7.786 -3.765 6.235 1.00 0.63 O ATOM 186 CB VAL A 12 -5.311 -2.241 4.965 1.00 0.64 C ATOM 187 CG1 VAL A 12 -3.948 -2.710 5.475 1.00 0.73 C ATOM 188 CG2 VAL A 12 -5.050 -1.276 3.807 1.00 0.57 C ATOM 0 H VAL A 12 -7.864 -2.441 3.938 1.00 0.47 H new ATOM 0 HA VAL A 12 -5.453 -4.153 4.041 1.00 0.49 H new ATOM 0 HB VAL A 12 -5.887 -1.722 5.731 1.00 0.64 H new ATOM 0 HG11 VAL A 12 -3.356 -1.846 5.778 1.00 0.73 H new ATOM 0 HG12 VAL A 12 -4.087 -3.372 6.330 1.00 0.73 H new ATOM 0 HG13 VAL A 12 -3.428 -3.246 4.682 1.00 0.73 H new ATOM 0 HG21 VAL A 12 -4.464 -0.429 4.164 1.00 0.57 H new ATOM 0 HG22 VAL A 12 -4.500 -1.792 3.020 1.00 0.57 H new ATOM 0 HG23 VAL A 12 -6.000 -0.918 3.410 1.00 0.57 H new ATOM 198 N SER A 13 -6.029 -5.179 6.271 1.00 0.56 N ATOM 199 CA SER A 13 -6.383 -5.850 7.502 1.00 0.62 C ATOM 200 C SER A 13 -5.378 -5.395 8.561 1.00 0.65 C ATOM 201 O SER A 13 -4.164 -5.487 8.348 1.00 0.78 O ATOM 202 CB SER A 13 -6.368 -7.364 7.259 1.00 0.80 C ATOM 203 OG SER A 13 -7.118 -8.028 8.257 1.00 0.90 O ATOM 0 H SER A 13 -5.191 -5.557 5.829 1.00 0.56 H new ATOM 0 HA SER A 13 -7.385 -5.602 7.851 1.00 0.62 H new ATOM 0 HB2 SER A 13 -6.782 -7.586 6.275 1.00 0.80 H new ATOM 0 HB3 SER A 13 -5.341 -7.730 7.262 1.00 0.80 H new ATOM 0 HG SER A 13 -7.102 -8.994 8.090 1.00 0.90 H new ATOM 299 N ALA A 22 -1.372 4.765 7.354 1.00 0.35 N ATOM 300 CA ALA A 22 -0.491 5.674 6.656 1.00 0.29 C ATOM 301 C ALA A 22 0.939 5.123 6.647 1.00 0.34 C ATOM 302 O ALA A 22 1.553 5.101 5.585 1.00 0.42 O ATOM 303 CB ALA A 22 -0.588 7.052 7.304 1.00 0.28 C ATOM 0 HA ALA A 22 -0.792 5.773 5.613 1.00 0.29 H new ATOM 0 HB1 ALA A 22 0.073 7.746 6.785 1.00 0.28 H new ATOM 0 HB2 ALA A 22 -1.615 7.413 7.240 1.00 0.28 H new ATOM 0 HB3 ALA A 22 -0.292 6.983 8.351 1.00 0.28 H new ATOM 309 N ARG A 23 1.476 4.664 7.790 1.00 0.35 N ATOM 310 CA ARG A 23 2.776 3.994 7.814 1.00 0.47 C ATOM 311 C ARG A 23 2.831 2.848 6.804 1.00 0.50 C ATOM 312 O ARG A 23 3.798 2.761 6.046 1.00 0.58 O ATOM 313 CB ARG A 23 3.168 3.451 9.196 1.00 0.66 C ATOM 314 CG ARG A 23 3.413 4.539 10.248 1.00 0.80 C ATOM 315 CD ARG A 23 4.610 4.129 11.113 1.00 1.62 C ATOM 316 NE ARG A 23 4.844 5.081 12.207 1.00 2.27 N ATOM 317 CZ ARG A 23 5.897 5.034 13.039 1.00 3.21 C ATOM 318 NH1 ARG A 23 6.815 4.070 12.896 1.00 3.71 N ATOM 319 NH2 ARG A 23 6.031 5.949 14.006 1.00 4.10 N ATOM 0 H ARG A 23 1.028 4.747 8.703 1.00 0.35 H new ATOM 0 HA ARG A 23 3.494 4.769 7.546 1.00 0.47 H new ATOM 0 HB2 ARG A 23 2.379 2.788 9.551 1.00 0.66 H new ATOM 0 HB3 ARG A 23 4.070 2.848 9.095 1.00 0.66 H new ATOM 0 HG2 ARG A 23 3.608 5.496 9.763 1.00 0.80 H new ATOM 0 HG3 ARG A 23 2.526 4.671 10.868 1.00 0.80 H new ATOM 0 HD2 ARG A 23 4.436 3.136 11.527 1.00 1.62 H new ATOM 0 HD3 ARG A 23 5.503 4.064 10.491 1.00 1.62 H new ATOM 0 HE ARG A 23 4.162 5.827 12.344 1.00 2.27 H new ATOM 0 HH11 ARG A 23 6.713 3.374 12.157 1.00 3.71 H new ATOM 0 HH12 ARG A 23 7.616 4.031 13.526 1.00 3.71 H new ATOM 0 HH21 ARG A 23 5.332 6.684 14.113 1.00 4.10 H new ATOM 0 HH22 ARG A 23 6.832 5.911 14.637 1.00 4.10 H new ATOM 333 N ILE A 24 1.806 1.981 6.813 1.00 0.47 N ATOM 334 CA ILE A 24 1.709 0.836 5.907 1.00 0.56 C ATOM 335 C ILE A 24 2.103 1.285 4.499 1.00 0.51 C ATOM 336 O ILE A 24 3.091 0.818 3.931 1.00 0.57 O ATOM 337 CB ILE A 24 0.278 0.242 5.914 1.00 0.61 C ATOM 338 CG1 ILE A 24 -0.098 -0.333 7.282 1.00 0.68 C ATOM 339 CG2 ILE A 24 0.117 -0.874 4.879 1.00 0.82 C ATOM 340 CD1 ILE A 24 -1.542 -0.854 7.345 1.00 0.82 C ATOM 0 H ILE A 24 1.018 2.060 7.456 1.00 0.47 H new ATOM 0 HA ILE A 24 2.388 0.052 6.243 1.00 0.56 H new ATOM 0 HB ILE A 24 -0.382 1.074 5.669 1.00 0.61 H new ATOM 0 HG12 ILE A 24 0.585 -1.146 7.527 1.00 0.68 H new ATOM 0 HG13 ILE A 24 0.037 0.437 8.042 1.00 0.68 H new ATOM 0 HG21 ILE A 24 -0.901 -1.262 4.918 1.00 0.82 H new ATOM 0 HG22 ILE A 24 0.317 -0.478 3.883 1.00 0.82 H new ATOM 0 HG23 ILE A 24 0.820 -1.677 5.098 1.00 0.82 H new ATOM 0 HD11 ILE A 24 -1.744 -1.248 8.341 1.00 0.82 H new ATOM 0 HD12 ILE A 24 -2.233 -0.039 7.130 1.00 0.82 H new ATOM 0 HD13 ILE A 24 -1.676 -1.646 6.608 1.00 0.82 H new ATOM 352 N GLU A 25 1.337 2.230 3.957 1.00 0.41 N ATOM 353 CA GLU A 25 1.534 2.654 2.587 1.00 0.35 C ATOM 354 C GLU A 25 2.794 3.508 2.415 1.00 0.34 C ATOM 355 O GLU A 25 3.474 3.434 1.395 1.00 0.39 O ATOM 356 CB GLU A 25 0.274 3.352 2.072 1.00 0.35 C ATOM 357 CG GLU A 25 -0.084 2.778 0.686 1.00 0.35 C ATOM 358 CD GLU A 25 -0.597 1.335 0.710 1.00 1.26 C ATOM 359 OE1 GLU A 25 -0.664 0.756 1.815 1.00 2.34 O ATOM 360 OE2 GLU A 25 -0.909 0.832 -0.391 1.00 2.43 O ATOM 0 H GLU A 25 0.582 2.709 4.447 1.00 0.41 H new ATOM 0 HA GLU A 25 1.703 1.768 1.975 1.00 0.35 H new ATOM 0 HB2 GLU A 25 -0.552 3.201 2.767 1.00 0.35 H new ATOM 0 HB3 GLU A 25 0.440 4.427 2.003 1.00 0.35 H new ATOM 0 HG2 GLU A 25 -0.843 3.413 0.229 1.00 0.35 H new ATOM 0 HG3 GLU A 25 0.798 2.826 0.048 1.00 0.35 H new ATOM 367 N LYS A 26 3.122 4.348 3.399 1.00 0.32 N ATOM 368 CA LYS A 26 4.329 5.154 3.385 1.00 0.32 C ATOM 369 C LYS A 26 5.569 4.281 3.187 1.00 0.36 C ATOM 370 O LYS A 26 6.490 4.675 2.472 1.00 0.39 O ATOM 371 CB LYS A 26 4.409 5.947 4.688 1.00 0.39 C ATOM 372 CG LYS A 26 3.530 7.205 4.644 1.00 0.46 C ATOM 373 CD LYS A 26 4.374 8.387 4.143 1.00 0.57 C ATOM 374 CE LYS A 26 3.591 9.709 4.137 1.00 0.71 C ATOM 375 NZ LYS A 26 2.590 9.786 3.051 1.00 2.41 N ATOM 0 H LYS A 26 2.548 4.484 4.231 1.00 0.32 H new ATOM 0 HA LYS A 26 4.293 5.849 2.546 1.00 0.32 H new ATOM 0 HB2 LYS A 26 4.097 5.314 5.519 1.00 0.39 H new ATOM 0 HB3 LYS A 26 5.444 6.233 4.877 1.00 0.39 H new ATOM 0 HG2 LYS A 26 2.677 7.045 3.985 1.00 0.46 H new ATOM 0 HG3 LYS A 26 3.131 7.421 5.635 1.00 0.46 H new ATOM 0 HD2 LYS A 26 5.255 8.494 4.775 1.00 0.57 H new ATOM 0 HD3 LYS A 26 4.729 8.174 3.135 1.00 0.57 H new ATOM 0 HE2 LYS A 26 3.088 9.830 5.096 1.00 0.71 H new ATOM 0 HE3 LYS A 26 4.291 10.538 4.037 1.00 0.71 H new ATOM 0 HZ1 LYS A 26 2.095 10.699 3.099 1.00 2.41 H new ATOM 0 HZ2 LYS A 26 3.068 9.699 2.131 1.00 2.41 H new ATOM 0 HZ3 LYS A 26 1.902 9.013 3.158 1.00 2.41 H new ATOM 389 N GLY A 27 5.589 3.088 3.785 1.00 0.39 N ATOM 390 CA GLY A 27 6.612 2.101 3.480 1.00 0.41 C ATOM 391 C GLY A 27 6.670 1.819 1.980 1.00 0.41 C ATOM 392 O GLY A 27 7.746 1.801 1.391 1.00 0.46 O ATOM 0 H GLY A 27 4.907 2.788 4.481 1.00 0.39 H new ATOM 0 HA2 GLY A 27 7.582 2.459 3.824 1.00 0.41 H new ATOM 0 HA3 GLY A 27 6.404 1.177 4.020 1.00 0.41 H new ATOM 396 N LEU A 28 5.524 1.638 1.326 1.00 0.40 N ATOM 397 CA LEU A 28 5.517 1.443 -0.113 1.00 0.40 C ATOM 398 C LEU A 28 5.956 2.701 -0.849 1.00 0.33 C ATOM 399 O LEU A 28 6.591 2.581 -1.888 1.00 0.34 O ATOM 400 CB LEU A 28 4.157 0.979 -0.603 1.00 0.44 C ATOM 401 CG LEU A 28 3.715 -0.310 0.089 1.00 0.44 C ATOM 402 CD1 LEU A 28 2.297 -0.573 -0.410 1.00 0.50 C ATOM 403 CD2 LEU A 28 4.709 -1.470 -0.116 1.00 0.34 C ATOM 0 H LEU A 28 4.604 1.623 1.766 1.00 0.40 H new ATOM 0 HA LEU A 28 6.240 0.657 -0.334 1.00 0.40 H new ATOM 0 HB2 LEU A 28 3.419 1.761 -0.422 1.00 0.44 H new ATOM 0 HB3 LEU A 28 4.194 0.819 -1.681 1.00 0.44 H new ATOM 0 HG LEU A 28 3.709 -0.213 1.175 1.00 0.44 H new ATOM 0 HD11 LEU A 28 1.914 -1.486 0.046 1.00 0.50 H new ATOM 0 HD12 LEU A 28 1.655 0.265 -0.139 1.00 0.50 H new ATOM 0 HD13 LEU A 28 2.308 -0.686 -1.494 1.00 0.50 H new ATOM 0 HD21 LEU A 28 4.342 -2.359 0.398 1.00 0.34 H new ATOM 0 HD22 LEU A 28 4.807 -1.681 -1.181 1.00 0.34 H new ATOM 0 HD23 LEU A 28 5.682 -1.192 0.290 1.00 0.34 H new ATOM 415 N LYS A 29 5.689 3.897 -0.314 1.00 0.28 N ATOM 416 CA LYS A 29 6.229 5.129 -0.887 1.00 0.26 C ATOM 417 C LYS A 29 7.773 5.120 -0.877 1.00 0.27 C ATOM 418 O LYS A 29 8.389 5.910 -1.589 1.00 0.33 O ATOM 419 CB LYS A 29 5.574 6.391 -0.292 1.00 0.30 C ATOM 420 CG LYS A 29 6.248 7.686 -0.798 1.00 0.42 C ATOM 421 CD LYS A 29 5.484 8.970 -0.445 1.00 0.85 C ATOM 422 CE LYS A 29 4.146 9.103 -1.195 1.00 0.82 C ATOM 423 NZ LYS A 29 4.147 10.137 -2.262 1.00 1.29 N ATOM 0 H LYS A 29 5.105 4.035 0.511 1.00 0.28 H new ATOM 0 HA LYS A 29 5.953 5.169 -1.941 1.00 0.26 H new ATOM 0 HB2 LYS A 29 4.516 6.407 -0.553 1.00 0.30 H new ATOM 0 HB3 LYS A 29 5.634 6.352 0.796 1.00 0.30 H new ATOM 0 HG2 LYS A 29 7.253 7.747 -0.380 1.00 0.42 H new ATOM 0 HG3 LYS A 29 6.357 7.627 -1.881 1.00 0.42 H new ATOM 0 HD2 LYS A 29 5.295 8.990 0.628 1.00 0.85 H new ATOM 0 HD3 LYS A 29 6.110 9.833 -0.675 1.00 0.85 H new ATOM 0 HE2 LYS A 29 3.893 8.140 -1.638 1.00 0.82 H new ATOM 0 HE3 LYS A 29 3.361 9.339 -0.476 1.00 0.82 H new ATOM 0 HZ1 LYS A 29 3.180 10.493 -2.401 1.00 1.29 H new ATOM 0 HZ2 LYS A 29 4.769 10.923 -1.983 1.00 1.29 H new ATOM 0 HZ3 LYS A 29 4.493 9.720 -3.149 1.00 1.29 H new ATOM 437 N ARG A 30 8.422 4.257 -0.085 1.00 0.26 N ATOM 438 CA ARG A 30 9.866 4.038 -0.193 1.00 0.28 C ATOM 439 C ARG A 30 10.263 3.065 -1.326 1.00 0.32 C ATOM 440 O ARG A 30 11.442 3.018 -1.670 1.00 0.46 O ATOM 441 CB ARG A 30 10.446 3.580 1.160 1.00 0.40 C ATOM 442 CG ARG A 30 10.877 4.747 2.056 1.00 0.85 C ATOM 443 CD ARG A 30 9.668 5.513 2.612 1.00 1.43 C ATOM 444 NE ARG A 30 10.080 6.520 3.603 1.00 2.16 N ATOM 445 CZ ARG A 30 10.575 7.736 3.319 1.00 2.37 C ATOM 446 NH1 ARG A 30 10.721 8.117 2.045 1.00 3.34 N ATOM 447 NH2 ARG A 30 10.923 8.562 4.312 1.00 3.17 N ATOM 0 H ARG A 30 7.967 3.699 0.638 1.00 0.26 H new ATOM 0 HA ARG A 30 10.303 5.000 -0.463 1.00 0.28 H new ATOM 0 HB2 ARG A 30 9.700 2.983 1.685 1.00 0.40 H new ATOM 0 HB3 ARG A 30 11.304 2.932 0.980 1.00 0.40 H new ATOM 0 HG2 ARG A 30 11.479 4.368 2.882 1.00 0.85 H new ATOM 0 HG3 ARG A 30 11.509 5.429 1.487 1.00 0.85 H new ATOM 0 HD2 ARG A 30 9.137 6.001 1.795 1.00 1.43 H new ATOM 0 HD3 ARG A 30 8.971 4.812 3.071 1.00 1.43 H new ATOM 0 HE ARG A 30 9.981 6.274 4.588 1.00 2.16 H new ATOM 0 HH11 ARG A 30 10.456 7.484 1.290 1.00 3.34 H new ATOM 0 HH12 ARG A 30 11.097 9.040 1.829 1.00 3.34 H new ATOM 0 HH21 ARG A 30 10.812 8.268 5.282 1.00 3.17 H new ATOM 0 HH22 ARG A 30 11.299 9.486 4.099 1.00 3.17 H new ATOM 461 N MET A 31 9.351 2.261 -1.891 1.00 0.29 N ATOM 462 CA MET A 31 9.725 1.233 -2.866 1.00 0.32 C ATOM 463 C MET A 31 10.094 1.823 -4.243 1.00 0.33 C ATOM 464 O MET A 31 9.410 2.722 -4.735 1.00 0.35 O ATOM 465 CB MET A 31 8.622 0.177 -3.003 1.00 0.37 C ATOM 466 CG MET A 31 8.451 -0.721 -1.767 1.00 0.46 C ATOM 467 SD MET A 31 9.546 -2.165 -1.605 1.00 1.26 S ATOM 468 CE MET A 31 11.007 -1.491 -0.782 1.00 2.26 C ATOM 0 H MET A 31 8.352 2.304 -1.689 1.00 0.29 H new ATOM 0 HA MET A 31 10.623 0.751 -2.480 1.00 0.32 H new ATOM 0 HB2 MET A 31 7.677 0.680 -3.206 1.00 0.37 H new ATOM 0 HB3 MET A 31 8.841 -0.451 -3.867 1.00 0.37 H new ATOM 0 HG2 MET A 31 8.584 -0.100 -0.881 1.00 0.46 H new ATOM 0 HG3 MET A 31 7.422 -1.079 -1.754 1.00 0.46 H new ATOM 0 HE1 MET A 31 11.532 -2.291 -0.260 1.00 2.26 H new ATOM 0 HE2 MET A 31 11.670 -1.046 -1.524 1.00 2.26 H new ATOM 0 HE3 MET A 31 10.702 -0.729 -0.065 1.00 2.26 H new ATOM 478 N PRO A 32 11.161 1.319 -4.886 1.00 0.34 N ATOM 479 CA PRO A 32 11.717 1.887 -6.108 1.00 0.40 C ATOM 480 C PRO A 32 10.798 1.634 -7.307 1.00 0.49 C ATOM 481 O PRO A 32 10.973 0.647 -8.007 1.00 0.79 O ATOM 482 CB PRO A 32 13.068 1.185 -6.290 1.00 0.46 C ATOM 483 CG PRO A 32 12.835 -0.187 -5.655 1.00 0.42 C ATOM 484 CD PRO A 32 11.940 0.161 -4.468 1.00 0.36 C ATOM 0 HA PRO A 32 11.824 2.970 -6.040 1.00 0.40 H new ATOM 0 HB2 PRO A 32 13.340 1.101 -7.342 1.00 0.46 H new ATOM 0 HB3 PRO A 32 13.874 1.727 -5.795 1.00 0.46 H new ATOM 0 HG2 PRO A 32 12.349 -0.878 -6.344 1.00 0.42 H new ATOM 0 HG3 PRO A 32 13.768 -0.654 -5.340 1.00 0.42 H new ATOM 0 HD2 PRO A 32 11.290 -0.675 -4.210 1.00 0.36 H new ATOM 0 HD3 PRO A 32 12.534 0.388 -3.583 1.00 0.36 H new ATOM 492 N GLY A 33 9.836 2.526 -7.548 1.00 0.34 N ATOM 493 CA GLY A 33 8.811 2.363 -8.576 1.00 0.28 C ATOM 494 C GLY A 33 7.523 3.085 -8.184 1.00 0.39 C ATOM 495 O GLY A 33 6.700 3.407 -9.040 1.00 0.48 O ATOM 0 H GLY A 33 9.747 3.397 -7.024 1.00 0.34 H new ATOM 0 HA2 GLY A 33 9.177 2.755 -9.525 1.00 0.28 H new ATOM 0 HA3 GLY A 33 8.607 1.303 -8.726 1.00 0.28 H new ATOM 499 N VAL A 34 7.320 3.325 -6.885 1.00 0.36 N ATOM 500 CA VAL A 34 6.191 4.088 -6.382 1.00 0.34 C ATOM 501 C VAL A 34 6.279 5.566 -6.774 1.00 0.36 C ATOM 502 O VAL A 34 7.358 6.083 -7.061 1.00 0.39 O ATOM 503 CB VAL A 34 6.152 3.910 -4.862 1.00 0.32 C ATOM 504 CG1 VAL A 34 7.264 4.755 -4.223 1.00 0.35 C ATOM 505 CG2 VAL A 34 4.764 4.229 -4.287 1.00 0.33 C ATOM 0 H VAL A 34 7.945 2.989 -6.152 1.00 0.36 H new ATOM 0 HA VAL A 34 5.267 3.719 -6.828 1.00 0.34 H new ATOM 0 HB VAL A 34 6.337 2.863 -4.620 1.00 0.32 H new ATOM 0 HG11 VAL A 34 7.239 4.631 -3.140 1.00 0.35 H new ATOM 0 HG12 VAL A 34 8.232 4.430 -4.603 1.00 0.35 H new ATOM 0 HG13 VAL A 34 7.111 5.805 -4.471 1.00 0.35 H new ATOM 0 HG21 VAL A 34 4.777 4.091 -3.206 1.00 0.33 H new ATOM 0 HG22 VAL A 34 4.503 5.262 -4.518 1.00 0.33 H new ATOM 0 HG23 VAL A 34 4.025 3.561 -4.729 1.00 0.33 H new ATOM 515 N THR A 35 5.138 6.255 -6.741 1.00 0.40 N ATOM 516 CA THR A 35 5.041 7.707 -6.863 1.00 0.44 C ATOM 517 C THR A 35 4.268 8.267 -5.663 1.00 0.41 C ATOM 518 O THR A 35 4.789 9.095 -4.901 1.00 0.52 O ATOM 519 CB THR A 35 4.410 8.091 -8.217 1.00 0.45 C ATOM 520 OG1 THR A 35 4.189 6.937 -8.999 1.00 0.51 O ATOM 521 CG2 THR A 35 5.331 8.985 -9.046 1.00 0.54 C ATOM 0 H THR A 35 4.231 5.804 -6.625 1.00 0.40 H new ATOM 0 HA THR A 35 6.035 8.153 -6.849 1.00 0.44 H new ATOM 0 HB THR A 35 3.483 8.613 -7.980 1.00 0.45 H new ATOM 0 HG1 THR A 35 4.080 7.194 -9.938 1.00 0.51 H new ATOM 0 HG21 THR A 35 4.846 9.230 -9.991 1.00 0.54 H new ATOM 0 HG22 THR A 35 5.539 9.903 -8.496 1.00 0.54 H new ATOM 0 HG23 THR A 35 6.266 8.461 -9.244 1.00 0.54 H new ATOM 529 N ASP A 36 3.031 7.797 -5.456 1.00 0.31 N ATOM 530 CA ASP A 36 2.236 8.247 -4.322 1.00 0.28 C ATOM 531 C ASP A 36 1.457 7.137 -3.638 1.00 0.25 C ATOM 532 O ASP A 36 1.202 6.110 -4.249 1.00 0.44 O ATOM 533 CB ASP A 36 1.375 9.472 -4.653 1.00 0.47 C ATOM 534 CG ASP A 36 0.727 9.984 -3.378 1.00 1.68 C ATOM 535 OD1 ASP A 36 1.518 10.162 -2.420 1.00 2.33 O ATOM 536 OD2 ASP A 36 -0.517 10.069 -3.332 1.00 3.07 O ATOM 0 H ASP A 36 2.569 7.113 -6.055 1.00 0.31 H new ATOM 0 HA ASP A 36 2.960 8.577 -3.577 1.00 0.28 H new ATOM 0 HB2 ASP A 36 1.989 10.253 -5.102 1.00 0.47 H new ATOM 0 HB3 ASP A 36 0.610 9.208 -5.383 1.00 0.47 H new ATOM 541 N ALA A 37 1.148 7.338 -2.355 1.00 0.24 N ATOM 542 CA ALA A 37 0.486 6.392 -1.478 1.00 0.35 C ATOM 543 C ALA A 37 -0.524 7.162 -0.628 1.00 0.60 C ATOM 544 O ALA A 37 -0.132 8.126 0.031 1.00 0.98 O ATOM 545 CB ALA A 37 1.559 5.738 -0.610 1.00 0.58 C ATOM 0 H ALA A 37 1.368 8.215 -1.883 1.00 0.24 H new ATOM 0 HA ALA A 37 -0.044 5.617 -2.031 1.00 0.35 H new ATOM 0 HB1 ALA A 37 1.093 5.018 0.064 1.00 0.58 H new ATOM 0 HB2 ALA A 37 2.280 5.225 -1.247 1.00 0.58 H new ATOM 0 HB3 ALA A 37 2.071 6.503 -0.026 1.00 0.58 H new ATOM 551 N ASN A 38 -1.804 6.769 -0.655 1.00 0.44 N ATOM 552 CA ASN A 38 -2.905 7.572 -0.138 1.00 0.47 C ATOM 553 C ASN A 38 -3.938 6.649 0.512 1.00 0.34 C ATOM 554 O ASN A 38 -4.462 5.742 -0.135 1.00 0.35 O ATOM 555 CB ASN A 38 -3.524 8.400 -1.280 1.00 0.55 C ATOM 556 CG ASN A 38 -3.437 9.896 -0.999 1.00 0.95 C ATOM 557 OD1 ASN A 38 -4.195 10.410 -0.182 1.00 1.64 O ATOM 558 ND2 ASN A 38 -2.528 10.619 -1.644 1.00 1.15 N ATOM 0 H ASN A 38 -2.101 5.873 -1.042 1.00 0.44 H new ATOM 0 HA ASN A 38 -2.542 8.267 0.619 1.00 0.47 H new ATOM 0 HB2 ASN A 38 -3.010 8.174 -2.214 1.00 0.55 H new ATOM 0 HB3 ASN A 38 -4.567 8.114 -1.413 1.00 0.55 H new ATOM 0 HD21 ASN A 38 -2.451 11.620 -1.464 1.00 1.15 H new ATOM 0 HD22 ASN A 38 -1.907 10.173 -2.319 1.00 1.15 H new ATOM 565 N VAL A 39 -4.195 6.843 1.809 1.00 0.36 N ATOM 566 CA VAL A 39 -5.053 5.968 2.598 1.00 0.40 C ATOM 567 C VAL A 39 -6.482 6.518 2.694 1.00 0.35 C ATOM 568 O VAL A 39 -6.678 7.671 3.067 1.00 0.55 O ATOM 569 CB VAL A 39 -4.381 5.688 3.955 1.00 0.64 C ATOM 570 CG1 VAL A 39 -4.460 6.858 4.943 1.00 0.89 C ATOM 571 CG2 VAL A 39 -4.965 4.421 4.577 1.00 0.85 C ATOM 0 H VAL A 39 -3.807 7.621 2.342 1.00 0.36 H new ATOM 0 HA VAL A 39 -5.169 5.006 2.100 1.00 0.40 H new ATOM 0 HB VAL A 39 -3.320 5.547 3.747 1.00 0.64 H new ATOM 0 HG11 VAL A 39 -3.964 6.582 5.874 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -3.967 7.730 4.514 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -5.505 7.094 5.144 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.483 4.231 5.536 1.00 0.85 H new ATOM 0 HG22 VAL A 39 -6.037 4.551 4.728 1.00 0.85 H new ATOM 0 HG23 VAL A 39 -4.792 3.576 3.911 1.00 0.85 H new ATOM 581 N ASN A 40 -7.479 5.687 2.367 1.00 0.46 N ATOM 582 CA ASN A 40 -8.899 6.001 2.449 1.00 0.46 C ATOM 583 C ASN A 40 -9.496 5.097 3.528 1.00 0.42 C ATOM 584 O ASN A 40 -10.296 4.195 3.264 1.00 0.39 O ATOM 585 CB ASN A 40 -9.574 5.793 1.078 1.00 0.47 C ATOM 586 CG ASN A 40 -9.721 7.093 0.292 1.00 1.57 C ATOM 587 OD1 ASN A 40 -10.089 8.127 0.838 1.00 1.89 O ATOM 588 ND2 ASN A 40 -9.460 7.049 -1.010 1.00 2.58 N ATOM 0 H ASN A 40 -7.305 4.742 2.025 1.00 0.46 H new ATOM 0 HA ASN A 40 -9.062 7.046 2.715 1.00 0.46 H new ATOM 0 HB2 ASN A 40 -8.989 5.084 0.493 1.00 0.47 H new ATOM 0 HB3 ASN A 40 -10.558 5.349 1.226 1.00 0.47 H new ATOM 0 HD21 ASN A 40 -9.564 7.889 -1.580 1.00 2.58 H new ATOM 0 HD22 ASN A 40 -9.155 6.176 -1.440 1.00 2.58 H new ATOM 595 N LEU A 41 -9.127 5.365 4.783 1.00 0.45 N ATOM 596 CA LEU A 41 -9.678 4.652 5.930 1.00 0.46 C ATOM 597 C LEU A 41 -11.190 4.853 6.046 1.00 0.50 C ATOM 598 O LEU A 41 -11.875 3.997 6.597 1.00 0.55 O ATOM 599 CB LEU A 41 -8.952 5.046 7.223 1.00 0.56 C ATOM 600 CG LEU A 41 -7.464 4.658 7.202 1.00 0.58 C ATOM 601 CD1 LEU A 41 -6.771 4.978 8.530 1.00 0.76 C ATOM 602 CD2 LEU A 41 -7.290 3.160 6.921 1.00 0.50 C ATOM 0 H LEU A 41 -8.441 6.079 5.028 1.00 0.45 H new ATOM 0 HA LEU A 41 -9.511 3.587 5.769 1.00 0.46 H new ATOM 0 HB2 LEU A 41 -9.042 6.122 7.373 1.00 0.56 H new ATOM 0 HB3 LEU A 41 -9.438 4.564 8.071 1.00 0.56 H new ATOM 0 HG LEU A 41 -7.006 5.246 6.407 1.00 0.58 H new ATOM 0 HD11 LEU A 41 -5.722 4.688 8.472 1.00 0.76 H new ATOM 0 HD12 LEU A 41 -6.842 6.047 8.729 1.00 0.76 H new ATOM 0 HD13 LEU A 41 -7.256 4.426 9.336 1.00 0.76 H new ATOM 0 HD21 LEU A 41 -6.229 2.912 6.912 1.00 0.50 H new ATOM 0 HD22 LEU A 41 -7.790 2.583 7.699 1.00 0.50 H new ATOM 0 HD23 LEU A 41 -7.727 2.918 5.952 1.00 0.50 H new ATOM 614 N ALA A 42 -11.725 5.925 5.448 1.00 0.52 N ATOM 615 CA ALA A 42 -13.158 6.142 5.301 1.00 0.57 C ATOM 616 C ALA A 42 -13.839 4.944 4.634 1.00 0.56 C ATOM 617 O ALA A 42 -15.038 4.741 4.800 1.00 0.60 O ATOM 618 CB ALA A 42 -13.381 7.402 4.459 1.00 0.61 C ATOM 0 H ALA A 42 -11.160 6.674 5.048 1.00 0.52 H new ATOM 0 HA ALA A 42 -13.598 6.264 6.291 1.00 0.57 H new ATOM 0 HB1 ALA A 42 -14.451 7.576 4.341 1.00 0.61 H new ATOM 0 HB2 ALA A 42 -12.927 8.258 4.958 1.00 0.61 H new ATOM 0 HB3 ALA A 42 -12.925 7.270 3.478 1.00 0.61 H new ATOM 624 N THR A 43 -13.074 4.179 3.852 1.00 0.55 N ATOM 625 CA THR A 43 -13.530 3.014 3.124 1.00 0.59 C ATOM 626 C THR A 43 -12.666 1.798 3.490 1.00 0.56 C ATOM 627 O THR A 43 -12.678 0.807 2.765 1.00 0.57 O ATOM 628 CB THR A 43 -13.450 3.375 1.629 1.00 0.59 C ATOM 629 OG1 THR A 43 -13.903 4.703 1.434 1.00 0.70 O ATOM 630 CG2 THR A 43 -14.304 2.469 0.745 1.00 0.68 C ATOM 0 H THR A 43 -12.082 4.370 3.709 1.00 0.55 H new ATOM 0 HA THR A 43 -14.555 2.741 3.377 1.00 0.59 H new ATOM 0 HB THR A 43 -12.405 3.252 1.344 1.00 0.59 H new ATOM 0 HG1 THR A 43 -13.849 4.931 0.482 1.00 0.70 H new ATOM 0 HG21 THR A 43 -14.203 2.776 -0.296 1.00 0.68 H new ATOM 0 HG22 THR A 43 -13.971 1.437 0.852 1.00 0.68 H new ATOM 0 HG23 THR A 43 -15.349 2.546 1.047 1.00 0.68 H new ATOM 638 N GLU A 44 -11.890 1.869 4.582 1.00 0.55 N ATOM 639 CA GLU A 44 -10.962 0.821 5.006 1.00 0.55 C ATOM 640 C GLU A 44 -10.103 0.316 3.834 1.00 0.52 C ATOM 641 O GLU A 44 -9.795 -0.873 3.730 1.00 0.55 O ATOM 642 CB GLU A 44 -11.752 -0.300 5.699 1.00 0.64 C ATOM 643 CG GLU A 44 -12.446 0.217 6.970 1.00 0.69 C ATOM 644 CD GLU A 44 -13.464 -0.780 7.510 1.00 1.22 C ATOM 645 OE1 GLU A 44 -13.156 -1.990 7.466 1.00 2.46 O ATOM 646 OE2 GLU A 44 -14.532 -0.310 7.957 1.00 2.20 O ATOM 0 H GLU A 44 -11.894 2.676 5.206 1.00 0.55 H new ATOM 0 HA GLU A 44 -10.254 1.230 5.727 1.00 0.55 H new ATOM 0 HB2 GLU A 44 -12.497 -0.703 5.012 1.00 0.64 H new ATOM 0 HB3 GLU A 44 -11.079 -1.118 5.955 1.00 0.64 H new ATOM 0 HG2 GLU A 44 -11.697 0.420 7.735 1.00 0.69 H new ATOM 0 HG3 GLU A 44 -12.944 1.162 6.752 1.00 0.69 H new ATOM 653 N THR A 45 -9.716 1.236 2.945 1.00 0.51 N ATOM 654 CA THR A 45 -9.067 0.941 1.679 1.00 0.49 C ATOM 655 C THR A 45 -7.890 1.892 1.557 1.00 0.43 C ATOM 656 O THR A 45 -7.919 2.998 2.095 1.00 0.47 O ATOM 657 CB THR A 45 -10.081 1.122 0.532 1.00 0.52 C ATOM 658 OG1 THR A 45 -11.100 0.152 0.643 1.00 0.71 O ATOM 659 CG2 THR A 45 -9.500 0.983 -0.879 1.00 0.50 C ATOM 0 H THR A 45 -9.853 2.235 3.098 1.00 0.51 H new ATOM 0 HA THR A 45 -8.710 -0.087 1.628 1.00 0.49 H new ATOM 0 HB THR A 45 -10.441 2.145 0.644 1.00 0.52 H new ATOM 0 HG1 THR A 45 -11.620 0.315 1.458 1.00 0.71 H new ATOM 0 HG21 THR A 45 -10.292 1.127 -1.614 1.00 0.50 H new ATOM 0 HG22 THR A 45 -8.725 1.734 -1.029 1.00 0.50 H new ATOM 0 HG23 THR A 45 -9.070 -0.011 -0.999 1.00 0.50 H new ATOM 667 N VAL A 46 -6.846 1.464 0.861 1.00 0.35 N ATOM 668 CA VAL A 46 -5.700 2.290 0.557 1.00 0.30 C ATOM 669 C VAL A 46 -5.448 2.197 -0.936 1.00 0.27 C ATOM 670 O VAL A 46 -5.727 1.158 -1.538 1.00 0.30 O ATOM 671 CB VAL A 46 -4.523 1.823 1.414 1.00 0.44 C ATOM 672 CG1 VAL A 46 -4.089 0.383 1.104 1.00 0.59 C ATOM 673 CG2 VAL A 46 -3.323 2.746 1.240 1.00 0.36 C ATOM 0 H VAL A 46 -6.776 0.517 0.489 1.00 0.35 H new ATOM 0 HA VAL A 46 -5.860 3.341 0.796 1.00 0.30 H new ATOM 0 HB VAL A 46 -4.876 1.854 2.445 1.00 0.44 H new ATOM 0 HG11 VAL A 46 -3.250 0.110 1.744 1.00 0.59 H new ATOM 0 HG12 VAL A 46 -4.922 -0.296 1.288 1.00 0.59 H new ATOM 0 HG13 VAL A 46 -3.786 0.311 0.059 1.00 0.59 H new ATOM 0 HG21 VAL A 46 -2.499 2.392 1.860 1.00 0.36 H new ATOM 0 HG22 VAL A 46 -3.015 2.749 0.194 1.00 0.36 H new ATOM 0 HG23 VAL A 46 -3.595 3.758 1.541 1.00 0.36 H new ATOM 683 N ASN A 47 -4.963 3.292 -1.526 1.00 0.23 N ATOM 684 CA ASN A 47 -4.549 3.324 -2.913 1.00 0.25 C ATOM 685 C ASN A 47 -3.094 3.754 -2.988 1.00 0.19 C ATOM 686 O ASN A 47 -2.620 4.512 -2.143 1.00 0.25 O ATOM 687 CB ASN A 47 -5.483 4.203 -3.760 1.00 0.44 C ATOM 688 CG ASN A 47 -5.126 5.687 -3.721 1.00 1.19 C ATOM 689 OD1 ASN A 47 -5.708 6.451 -2.959 1.00 2.75 O ATOM 690 ND2 ASN A 47 -4.197 6.116 -4.572 1.00 0.88 N ATOM 0 H ASN A 47 -4.849 4.183 -1.043 1.00 0.23 H new ATOM 0 HA ASN A 47 -4.626 2.325 -3.342 1.00 0.25 H new ATOM 0 HB2 ASN A 47 -5.455 3.858 -4.794 1.00 0.44 H new ATOM 0 HB3 ASN A 47 -6.507 4.075 -3.409 1.00 0.44 H new ATOM 0 HD21 ASN A 47 -3.951 7.106 -4.603 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -3.731 5.455 -5.193 1.00 0.88 H new ATOM 697 N VAL A 48 -2.387 3.257 -3.999 1.00 0.20 N ATOM 698 CA VAL A 48 -0.982 3.557 -4.198 1.00 0.19 C ATOM 699 C VAL A 48 -0.684 3.497 -5.693 1.00 0.21 C ATOM 700 O VAL A 48 -1.160 2.605 -6.395 1.00 0.26 O ATOM 701 CB VAL A 48 -0.098 2.672 -3.291 1.00 0.21 C ATOM 702 CG1 VAL A 48 -0.311 1.178 -3.534 1.00 0.23 C ATOM 703 CG2 VAL A 48 1.395 2.983 -3.438 1.00 0.28 C ATOM 0 H VAL A 48 -2.779 2.632 -4.704 1.00 0.20 H new ATOM 0 HA VAL A 48 -0.733 4.570 -3.882 1.00 0.19 H new ATOM 0 HB VAL A 48 -0.415 2.915 -2.277 1.00 0.21 H new ATOM 0 HG11 VAL A 48 0.336 0.605 -2.869 1.00 0.23 H new ATOM 0 HG12 VAL A 48 -1.352 0.922 -3.337 1.00 0.23 H new ATOM 0 HG13 VAL A 48 -0.069 0.940 -4.570 1.00 0.23 H new ATOM 0 HG21 VAL A 48 1.969 2.332 -2.778 1.00 0.28 H new ATOM 0 HG22 VAL A 48 1.702 2.815 -4.470 1.00 0.28 H new ATOM 0 HG23 VAL A 48 1.578 4.024 -3.170 1.00 0.28 H new ATOM 713 N ILE A 49 0.033 4.512 -6.173 1.00 0.20 N ATOM 714 CA ILE A 49 0.400 4.750 -7.554 1.00 0.23 C ATOM 715 C ILE A 49 1.850 4.310 -7.698 1.00 0.25 C ATOM 716 O ILE A 49 2.723 4.828 -6.996 1.00 0.32 O ATOM 717 CB ILE A 49 0.201 6.238 -7.894 1.00 0.29 C ATOM 718 CG1 ILE A 49 -1.287 6.621 -7.797 1.00 0.27 C ATOM 719 CG2 ILE A 49 0.688 6.537 -9.320 1.00 0.55 C ATOM 720 CD1 ILE A 49 -1.494 8.105 -7.487 1.00 0.70 C ATOM 0 H ILE A 49 0.395 5.238 -5.555 1.00 0.20 H new ATOM 0 HA ILE A 49 -0.223 4.189 -8.251 1.00 0.23 H new ATOM 0 HB ILE A 49 0.780 6.820 -7.177 1.00 0.29 H new ATOM 0 HG12 ILE A 49 -1.783 6.377 -8.737 1.00 0.27 H new ATOM 0 HG13 ILE A 49 -1.763 6.022 -7.021 1.00 0.27 H new ATOM 0 HG21 ILE A 49 0.539 7.594 -9.541 1.00 0.55 H new ATOM 0 HG22 ILE A 49 1.748 6.295 -9.401 1.00 0.55 H new ATOM 0 HG23 ILE A 49 0.123 5.934 -10.031 1.00 0.55 H new ATOM 0 HD11 ILE A 49 -2.561 8.319 -7.430 1.00 0.70 H new ATOM 0 HD12 ILE A 49 -1.024 8.347 -6.534 1.00 0.70 H new ATOM 0 HD13 ILE A 49 -1.045 8.708 -8.276 1.00 0.70 H new ATOM 732 N TYR A 50 2.094 3.342 -8.582 1.00 0.24 N ATOM 733 CA TYR A 50 3.409 2.770 -8.806 1.00 0.24 C ATOM 734 C TYR A 50 3.550 2.305 -10.245 1.00 0.23 C ATOM 735 O TYR A 50 2.560 2.162 -10.968 1.00 0.22 O ATOM 736 CB TYR A 50 3.665 1.596 -7.848 1.00 0.28 C ATOM 737 CG TYR A 50 2.571 0.535 -7.830 1.00 0.29 C ATOM 738 CD1 TYR A 50 2.345 -0.290 -8.951 1.00 1.65 C ATOM 739 CD2 TYR A 50 1.818 0.323 -6.663 1.00 1.77 C ATOM 740 CE1 TYR A 50 1.429 -1.351 -8.884 1.00 1.67 C ATOM 741 CE2 TYR A 50 0.918 -0.755 -6.589 1.00 1.76 C ATOM 742 CZ TYR A 50 0.750 -1.613 -7.686 1.00 0.35 C ATOM 743 OH TYR A 50 0.066 -2.785 -7.537 1.00 0.40 O ATOM 0 H TYR A 50 1.368 2.931 -9.169 1.00 0.24 H new ATOM 0 HA TYR A 50 4.150 3.545 -8.611 1.00 0.24 H new ATOM 0 HB2 TYR A 50 4.607 1.121 -8.121 1.00 0.28 H new ATOM 0 HB3 TYR A 50 3.787 1.989 -6.839 1.00 0.28 H new ATOM 0 HD1 TYR A 50 2.882 -0.104 -9.869 1.00 1.65 H new ATOM 0 HD2 TYR A 50 1.931 0.990 -5.821 1.00 1.77 H new ATOM 0 HE1 TYR A 50 1.247 -1.965 -9.754 1.00 1.67 H new ATOM 0 HE2 TYR A 50 0.354 -0.923 -5.684 1.00 1.76 H new ATOM 0 HH TYR A 50 -0.348 -2.812 -6.649 1.00 0.40 H new ATOM 753 N ASP A 51 4.799 2.037 -10.620 1.00 0.27 N ATOM 754 CA ASP A 51 5.186 1.499 -11.902 1.00 0.29 C ATOM 755 C ASP A 51 5.327 -0.029 -11.827 1.00 0.33 C ATOM 756 O ASP A 51 6.309 -0.500 -11.254 1.00 0.31 O ATOM 757 CB ASP A 51 6.515 2.151 -12.275 1.00 0.40 C ATOM 758 CG ASP A 51 6.870 1.788 -13.709 1.00 0.58 C ATOM 759 OD1 ASP A 51 6.943 0.565 -13.955 1.00 2.26 O ATOM 760 OD2 ASP A 51 7.019 2.718 -14.529 1.00 1.72 O ATOM 0 H ASP A 51 5.596 2.199 -10.005 1.00 0.27 H new ATOM 0 HA ASP A 51 4.429 1.711 -12.657 1.00 0.29 H new ATOM 0 HB2 ASP A 51 6.444 3.234 -12.169 1.00 0.40 H new ATOM 0 HB3 ASP A 51 7.300 1.815 -11.598 1.00 0.40 H new ATOM 765 N PRO A 52 4.413 -0.820 -12.419 1.00 0.48 N ATOM 766 CA PRO A 52 4.451 -2.279 -12.395 1.00 0.60 C ATOM 767 C PRO A 52 5.578 -2.890 -13.235 1.00 0.59 C ATOM 768 O PRO A 52 5.567 -4.103 -13.442 1.00 0.76 O ATOM 769 CB PRO A 52 3.065 -2.724 -12.872 1.00 0.82 C ATOM 770 CG PRO A 52 2.672 -1.615 -13.842 1.00 0.81 C ATOM 771 CD PRO A 52 3.274 -0.369 -13.197 1.00 0.61 C ATOM 0 HA PRO A 52 4.675 -2.635 -11.390 1.00 0.60 H new ATOM 0 HB2 PRO A 52 3.099 -3.697 -13.362 1.00 0.82 H new ATOM 0 HB3 PRO A 52 2.360 -2.807 -12.045 1.00 0.82 H new ATOM 0 HG2 PRO A 52 3.076 -1.789 -14.839 1.00 0.81 H new ATOM 0 HG3 PRO A 52 1.590 -1.534 -13.946 1.00 0.81 H new ATOM 0 HD2 PRO A 52 3.582 0.351 -13.955 1.00 0.61 H new ATOM 0 HD3 PRO A 52 2.543 0.131 -12.562 1.00 0.61 H new ATOM 779 N ALA A 53 6.559 -2.105 -13.689 1.00 0.48 N ATOM 780 CA ALA A 53 7.748 -2.653 -14.334 1.00 0.59 C ATOM 781 C ALA A 53 8.759 -2.951 -13.232 1.00 0.42 C ATOM 782 O ALA A 53 9.296 -4.053 -13.139 1.00 0.60 O ATOM 783 CB ALA A 53 8.311 -1.673 -15.370 1.00 0.74 C ATOM 0 H ALA A 53 6.550 -1.087 -13.620 1.00 0.48 H new ATOM 0 HA ALA A 53 7.508 -3.566 -14.879 1.00 0.59 H new ATOM 0 HB1 ALA A 53 9.196 -2.105 -15.836 1.00 0.74 H new ATOM 0 HB2 ALA A 53 7.558 -1.478 -16.133 1.00 0.74 H new ATOM 0 HB3 ALA A 53 8.580 -0.738 -14.878 1.00 0.74 H new ATOM 789 N GLU A 54 8.971 -1.952 -12.375 1.00 0.22 N ATOM 790 CA GLU A 54 9.858 -2.009 -11.226 1.00 0.37 C ATOM 791 C GLU A 54 9.140 -2.601 -10.004 1.00 0.52 C ATOM 792 O GLU A 54 9.760 -3.182 -9.115 1.00 0.94 O ATOM 793 CB GLU A 54 10.288 -0.571 -10.912 1.00 0.51 C ATOM 794 CG GLU A 54 11.098 0.104 -12.031 1.00 0.78 C ATOM 795 CD GLU A 54 12.590 -0.167 -11.893 1.00 1.42 C ATOM 796 OE1 GLU A 54 13.245 0.621 -11.176 1.00 2.47 O ATOM 797 OE2 GLU A 54 13.051 -1.156 -12.502 1.00 2.47 O ATOM 0 H GLU A 54 8.509 -1.048 -12.471 1.00 0.22 H new ATOM 0 HA GLU A 54 10.715 -2.644 -11.451 1.00 0.37 H new ATOM 0 HB2 GLU A 54 9.399 0.027 -10.712 1.00 0.51 H new ATOM 0 HB3 GLU A 54 10.883 -0.573 -9.999 1.00 0.51 H new ATOM 0 HG2 GLU A 54 10.751 -0.257 -12.999 1.00 0.78 H new ATOM 0 HG3 GLU A 54 10.921 1.179 -12.010 1.00 0.78 H new ATOM 804 N THR A 55 7.841 -2.326 -9.878 1.00 0.34 N ATOM 805 CA THR A 55 7.080 -2.347 -8.634 1.00 0.42 C ATOM 806 C THR A 55 5.583 -2.598 -8.741 1.00 0.50 C ATOM 807 O THR A 55 4.849 -1.777 -9.276 1.00 0.76 O ATOM 808 CB THR A 55 7.298 -1.017 -7.947 1.00 0.51 C ATOM 809 OG1 THR A 55 8.675 -0.843 -7.694 1.00 0.67 O ATOM 810 CG2 THR A 55 6.682 -0.931 -6.568 1.00 0.68 C ATOM 0 H THR A 55 7.266 -2.071 -10.681 1.00 0.34 H new ATOM 0 HA THR A 55 7.455 -3.207 -8.080 1.00 0.42 H new ATOM 0 HB THR A 55 6.851 -0.282 -8.617 1.00 0.51 H new ATOM 0 HG1 THR A 55 8.796 -0.170 -6.992 1.00 0.67 H new ATOM 0 HG21 THR A 55 6.881 0.052 -6.141 1.00 0.68 H new ATOM 0 HG22 THR A 55 5.605 -1.084 -6.640 1.00 0.68 H new ATOM 0 HG23 THR A 55 7.115 -1.699 -5.927 1.00 0.68 H new ATOM 818 N GLY A 56 5.095 -3.644 -8.074 1.00 0.40 N ATOM 819 CA GLY A 56 3.670 -3.802 -7.844 1.00 0.50 C ATOM 820 C GLY A 56 3.375 -4.713 -6.658 1.00 0.33 C ATOM 821 O GLY A 56 4.284 -5.105 -5.922 1.00 0.29 O ATOM 0 H GLY A 56 5.670 -4.391 -7.686 1.00 0.40 H new ATOM 0 HA2 GLY A 56 3.221 -2.824 -7.669 1.00 0.50 H new ATOM 0 HA3 GLY A 56 3.202 -4.211 -8.739 1.00 0.50 H new ATOM 825 N THR A 57 2.086 -5.036 -6.504 1.00 0.33 N ATOM 826 CA THR A 57 1.473 -5.936 -5.524 1.00 0.25 C ATOM 827 C THR A 57 2.404 -7.079 -5.115 1.00 0.20 C ATOM 828 O THR A 57 2.560 -7.340 -3.928 1.00 0.23 O ATOM 829 CB THR A 57 0.073 -6.398 -5.996 1.00 0.30 C ATOM 830 OG1 THR A 57 -0.324 -7.605 -5.378 1.00 0.55 O ATOM 831 CG2 THR A 57 -0.014 -6.677 -7.500 1.00 0.39 C ATOM 0 H THR A 57 1.380 -4.635 -7.122 1.00 0.33 H new ATOM 0 HA THR A 57 1.313 -5.374 -4.604 1.00 0.25 H new ATOM 0 HB THR A 57 -0.570 -5.561 -5.724 1.00 0.30 H new ATOM 0 HG1 THR A 57 -0.662 -7.416 -4.478 1.00 0.55 H new ATOM 0 HG21 THR A 57 -1.025 -6.996 -7.753 1.00 0.39 H new ATOM 0 HG22 THR A 57 0.230 -5.770 -8.053 1.00 0.39 H new ATOM 0 HG23 THR A 57 0.692 -7.464 -7.765 1.00 0.39 H new ATOM 839 N ALA A 58 3.075 -7.714 -6.076 1.00 0.22 N ATOM 840 CA ALA A 58 4.053 -8.758 -5.813 1.00 0.25 C ATOM 841 C ALA A 58 5.073 -8.369 -4.729 1.00 0.28 C ATOM 842 O ALA A 58 5.257 -9.091 -3.751 1.00 0.36 O ATOM 843 CB ALA A 58 4.763 -9.098 -7.129 1.00 0.29 C ATOM 0 H ALA A 58 2.950 -7.512 -7.068 1.00 0.22 H new ATOM 0 HA ALA A 58 3.525 -9.629 -5.424 1.00 0.25 H new ATOM 0 HB1 ALA A 58 5.501 -9.880 -6.953 1.00 0.29 H new ATOM 0 HB2 ALA A 58 4.031 -9.447 -7.857 1.00 0.29 H new ATOM 0 HB3 ALA A 58 5.262 -8.208 -7.514 1.00 0.29 H new ATOM 849 N ALA A 59 5.767 -7.244 -4.919 1.00 0.28 N ATOM 850 CA ALA A 59 6.747 -6.730 -3.971 1.00 0.32 C ATOM 851 C ALA A 59 6.019 -6.138 -2.773 1.00 0.29 C ATOM 852 O ALA A 59 6.460 -6.210 -1.626 1.00 0.32 O ATOM 853 CB ALA A 59 7.611 -5.667 -4.659 1.00 0.37 C ATOM 0 H ALA A 59 5.659 -6.660 -5.748 1.00 0.28 H new ATOM 0 HA ALA A 59 7.395 -7.536 -3.626 1.00 0.32 H new ATOM 0 HB1 ALA A 59 8.345 -5.281 -3.952 1.00 0.37 H new ATOM 0 HB2 ALA A 59 8.126 -6.112 -5.510 1.00 0.37 H new ATOM 0 HB3 ALA A 59 6.977 -4.851 -5.005 1.00 0.37 H new ATOM 859 N ILE A 60 4.907 -5.476 -3.078 1.00 0.23 N ATOM 860 CA ILE A 60 4.195 -4.653 -2.138 1.00 0.19 C ATOM 861 C ILE A 60 3.630 -5.501 -1.001 1.00 0.15 C ATOM 862 O ILE A 60 3.867 -5.161 0.147 1.00 0.26 O ATOM 863 CB ILE A 60 3.211 -3.770 -2.925 1.00 0.27 C ATOM 864 CG1 ILE A 60 3.880 -2.416 -3.185 1.00 0.41 C ATOM 865 CG2 ILE A 60 1.860 -3.571 -2.237 1.00 0.31 C ATOM 866 CD1 ILE A 60 3.394 -1.722 -4.454 1.00 0.54 C ATOM 0 H ILE A 60 4.478 -5.504 -4.003 1.00 0.23 H new ATOM 0 HA ILE A 60 4.843 -3.955 -1.608 1.00 0.19 H new ATOM 0 HB ILE A 60 2.984 -4.288 -3.857 1.00 0.27 H new ATOM 0 HG12 ILE A 60 3.698 -1.762 -2.332 1.00 0.41 H new ATOM 0 HG13 ILE A 60 4.958 -2.561 -3.252 1.00 0.41 H new ATOM 0 HG21 ILE A 60 1.226 -2.937 -2.857 1.00 0.31 H new ATOM 0 HG22 ILE A 60 1.378 -4.538 -2.095 1.00 0.31 H new ATOM 0 HG23 ILE A 60 2.012 -3.095 -1.268 1.00 0.31 H new ATOM 0 HD11 ILE A 60 3.913 -0.770 -4.570 1.00 0.54 H new ATOM 0 HD12 ILE A 60 3.600 -2.355 -5.317 1.00 0.54 H new ATOM 0 HD13 ILE A 60 2.321 -1.544 -4.383 1.00 0.54 H new ATOM 878 N GLN A 61 2.949 -6.617 -1.271 1.00 0.15 N ATOM 879 CA GLN A 61 2.497 -7.538 -0.229 1.00 0.17 C ATOM 880 C GLN A 61 3.670 -7.925 0.689 1.00 0.19 C ATOM 881 O GLN A 61 3.563 -7.804 1.908 1.00 0.21 O ATOM 882 CB GLN A 61 1.845 -8.782 -0.854 1.00 0.24 C ATOM 883 CG GLN A 61 0.308 -8.763 -0.926 1.00 0.32 C ATOM 884 CD GLN A 61 -0.290 -7.880 -2.016 1.00 0.49 C ATOM 885 OE1 GLN A 61 -1.068 -8.331 -2.848 1.00 0.90 O ATOM 886 NE2 GLN A 61 0.030 -6.596 -2.024 1.00 0.49 N ATOM 0 H GLN A 61 2.697 -6.906 -2.216 1.00 0.15 H new ATOM 0 HA GLN A 61 1.744 -7.037 0.379 1.00 0.17 H new ATOM 0 HB2 GLN A 61 2.236 -8.907 -1.864 1.00 0.24 H new ATOM 0 HB3 GLN A 61 2.153 -9.657 -0.282 1.00 0.24 H new ATOM 0 HG2 GLN A 61 -0.043 -9.784 -1.077 1.00 0.32 H new ATOM 0 HG3 GLN A 61 -0.079 -8.432 0.038 1.00 0.32 H new ATOM 0 HE21 GLN A 61 0.678 -6.228 -1.328 1.00 0.49 H new ATOM 0 HE22 GLN A 61 -0.372 -5.975 -2.726 1.00 0.49 H new ATOM 895 N GLU A 62 4.792 -8.354 0.102 1.00 0.21 N ATOM 896 CA GLU A 62 6.043 -8.594 0.818 1.00 0.27 C ATOM 897 C GLU A 62 6.370 -7.496 1.825 1.00 0.29 C ATOM 898 O GLU A 62 6.549 -7.741 3.018 1.00 0.41 O ATOM 899 CB GLU A 62 7.193 -8.767 -0.194 1.00 0.33 C ATOM 900 CG GLU A 62 8.150 -9.919 0.120 1.00 0.53 C ATOM 901 CD GLU A 62 9.188 -9.507 1.173 1.00 1.30 C ATOM 902 OE1 GLU A 62 10.043 -8.673 0.795 1.00 2.40 O ATOM 903 OE2 GLU A 62 9.118 -9.965 2.339 1.00 2.30 O ATOM 0 H GLU A 62 4.855 -8.546 -0.898 1.00 0.21 H new ATOM 0 HA GLU A 62 5.919 -9.510 1.395 1.00 0.27 H new ATOM 0 HB2 GLU A 62 6.767 -8.926 -1.185 1.00 0.33 H new ATOM 0 HB3 GLU A 62 7.764 -7.839 -0.237 1.00 0.33 H new ATOM 0 HG2 GLU A 62 7.584 -10.778 0.480 1.00 0.53 H new ATOM 0 HG3 GLU A 62 8.658 -10.232 -0.792 1.00 0.53 H new ATOM 910 N LYS A 63 6.472 -6.262 1.342 1.00 0.22 N ATOM 911 CA LYS A 63 6.817 -5.168 2.221 1.00 0.26 C ATOM 912 C LYS A 63 5.705 -4.891 3.229 1.00 0.31 C ATOM 913 O LYS A 63 6.008 -4.711 4.400 1.00 0.38 O ATOM 914 CB LYS A 63 7.285 -3.960 1.409 1.00 0.26 C ATOM 915 CG LYS A 63 8.745 -3.590 1.717 1.00 0.34 C ATOM 916 CD LYS A 63 9.791 -4.577 1.155 1.00 0.48 C ATOM 917 CE LYS A 63 10.163 -5.738 2.099 1.00 0.99 C ATOM 918 NZ LYS A 63 11.243 -6.588 1.560 1.00 1.79 N ATOM 0 H LYS A 63 6.323 -6.005 0.366 1.00 0.22 H new ATOM 0 HA LYS A 63 7.671 -5.445 2.839 1.00 0.26 H new ATOM 0 HB2 LYS A 63 7.182 -4.176 0.346 1.00 0.26 H new ATOM 0 HB3 LYS A 63 6.642 -3.107 1.624 1.00 0.26 H new ATOM 0 HG2 LYS A 63 8.947 -2.598 1.313 1.00 0.34 H new ATOM 0 HG3 LYS A 63 8.869 -3.526 2.798 1.00 0.34 H new ATOM 0 HD2 LYS A 63 9.411 -4.994 0.222 1.00 0.48 H new ATOM 0 HD3 LYS A 63 10.697 -4.023 0.910 1.00 0.48 H new ATOM 0 HE2 LYS A 63 10.472 -5.332 3.062 1.00 0.99 H new ATOM 0 HE3 LYS A 63 9.280 -6.351 2.280 1.00 0.99 H new ATOM 0 HZ1 LYS A 63 11.946 -6.770 2.304 1.00 1.79 H new ATOM 0 HZ2 LYS A 63 10.844 -7.491 1.233 1.00 1.79 H new ATOM 0 HZ3 LYS A 63 11.701 -6.103 0.762 1.00 1.79 H new ATOM 932 N ILE A 64 4.438 -4.906 2.823 1.00 0.27 N ATOM 933 CA ILE A 64 3.299 -4.705 3.704 1.00 0.27 C ATOM 934 C ILE A 64 3.383 -5.668 4.904 1.00 0.30 C ATOM 935 O ILE A 64 3.247 -5.252 6.058 1.00 0.34 O ATOM 936 CB ILE A 64 2.002 -4.917 2.906 1.00 0.21 C ATOM 937 CG1 ILE A 64 1.739 -3.822 1.857 1.00 0.25 C ATOM 938 CG2 ILE A 64 0.814 -5.059 3.855 1.00 0.22 C ATOM 939 CD1 ILE A 64 1.081 -2.579 2.440 1.00 0.56 C ATOM 0 H ILE A 64 4.173 -5.062 1.851 1.00 0.27 H new ATOM 0 HA ILE A 64 3.305 -3.688 4.095 1.00 0.27 H new ATOM 0 HB ILE A 64 2.131 -5.842 2.345 1.00 0.21 H new ATOM 0 HG12 ILE A 64 2.683 -3.541 1.390 1.00 0.25 H new ATOM 0 HG13 ILE A 64 1.103 -4.227 1.070 1.00 0.25 H new ATOM 0 HG21 ILE A 64 -0.098 -5.209 3.277 1.00 0.22 H new ATOM 0 HG22 ILE A 64 0.972 -5.915 4.511 1.00 0.22 H new ATOM 0 HG23 ILE A 64 0.718 -4.155 4.456 1.00 0.22 H new ATOM 0 HD11 ILE A 64 0.923 -1.846 1.649 1.00 0.56 H new ATOM 0 HD12 ILE A 64 0.122 -2.848 2.882 1.00 0.56 H new ATOM 0 HD13 ILE A 64 1.727 -2.151 3.207 1.00 0.56 H new ATOM 951 N GLU A 65 3.643 -6.954 4.633 1.00 0.29 N ATOM 952 CA GLU A 65 3.895 -7.943 5.672 1.00 0.33 C ATOM 953 C GLU A 65 4.984 -7.438 6.624 1.00 0.37 C ATOM 954 O GLU A 65 4.830 -7.477 7.842 1.00 0.43 O ATOM 955 CB GLU A 65 4.271 -9.275 5.009 1.00 0.31 C ATOM 956 CG GLU A 65 3.030 -10.101 4.636 1.00 0.37 C ATOM 957 CD GLU A 65 2.595 -11.015 5.776 1.00 0.51 C ATOM 958 OE1 GLU A 65 3.437 -11.849 6.176 1.00 1.44 O ATOM 959 OE2 GLU A 65 1.436 -10.870 6.220 1.00 1.66 O ATOM 0 H GLU A 65 3.683 -7.331 3.686 1.00 0.29 H new ATOM 0 HA GLU A 65 2.999 -8.104 6.272 1.00 0.33 H new ATOM 0 HB2 GLU A 65 4.860 -9.081 4.113 1.00 0.31 H new ATOM 0 HB3 GLU A 65 4.901 -9.852 5.686 1.00 0.31 H new ATOM 0 HG2 GLU A 65 2.211 -9.430 4.376 1.00 0.37 H new ATOM 0 HG3 GLU A 65 3.245 -10.700 3.751 1.00 0.37 H new ATOM 966 N LYS A 66 6.080 -6.910 6.077 1.00 0.38 N ATOM 967 CA LYS A 66 7.203 -6.414 6.859 1.00 0.46 C ATOM 968 C LYS A 66 6.832 -5.172 7.671 1.00 0.43 C ATOM 969 O LYS A 66 7.288 -5.021 8.802 1.00 0.46 O ATOM 970 CB LYS A 66 8.377 -6.120 5.921 1.00 0.58 C ATOM 971 CG LYS A 66 9.725 -6.479 6.566 1.00 0.78 C ATOM 972 CD LYS A 66 10.225 -7.868 6.127 1.00 1.20 C ATOM 973 CE LYS A 66 9.243 -9.013 6.435 1.00 2.27 C ATOM 974 NZ LYS A 66 9.614 -10.270 5.750 1.00 3.62 N ATOM 0 H LYS A 66 6.210 -6.816 5.070 1.00 0.38 H new ATOM 0 HA LYS A 66 7.490 -7.183 7.576 1.00 0.46 H new ATOM 0 HB2 LYS A 66 8.254 -6.685 4.997 1.00 0.58 H new ATOM 0 HB3 LYS A 66 8.372 -5.064 5.652 1.00 0.58 H new ATOM 0 HG2 LYS A 66 10.466 -5.726 6.299 1.00 0.78 H new ATOM 0 HG3 LYS A 66 9.625 -6.456 7.651 1.00 0.78 H new ATOM 0 HD2 LYS A 66 10.421 -7.850 5.055 1.00 1.20 H new ATOM 0 HD3 LYS A 66 11.174 -8.074 6.622 1.00 1.20 H new ATOM 0 HE2 LYS A 66 9.213 -9.183 7.511 1.00 2.27 H new ATOM 0 HE3 LYS A 66 8.238 -8.719 6.131 1.00 2.27 H new ATOM 0 HZ1 LYS A 66 8.924 -11.011 5.987 1.00 3.62 H new ATOM 0 HZ2 LYS A 66 9.617 -10.117 4.721 1.00 3.62 H new ATOM 0 HZ3 LYS A 66 10.562 -10.567 6.059 1.00 3.62 H new ATOM 988 N LEU A 67 6.009 -4.283 7.104 1.00 0.40 N ATOM 989 CA LEU A 67 5.418 -3.165 7.814 1.00 0.42 C ATOM 990 C LEU A 67 4.620 -3.660 9.028 1.00 0.43 C ATOM 991 O LEU A 67 4.412 -2.891 9.965 1.00 0.46 O ATOM 992 CB LEU A 67 4.550 -2.341 6.842 1.00 0.41 C ATOM 993 CG LEU A 67 5.291 -1.279 6.013 1.00 0.46 C ATOM 994 CD1 LEU A 67 5.964 -0.229 6.899 1.00 0.95 C ATOM 995 CD2 LEU A 67 6.290 -1.820 4.989 1.00 0.62 C ATOM 0 H LEU A 67 5.736 -4.329 6.122 1.00 0.40 H new ATOM 0 HA LEU A 67 6.204 -2.514 8.197 1.00 0.42 H new ATOM 0 HB2 LEU A 67 4.055 -3.028 6.156 1.00 0.41 H new ATOM 0 HB3 LEU A 67 3.768 -1.845 7.416 1.00 0.41 H new ATOM 0 HG LEU A 67 4.497 -0.814 5.430 1.00 0.46 H new ATOM 0 HD11 LEU A 67 6.476 0.502 6.273 1.00 0.95 H new ATOM 0 HD12 LEU A 67 5.209 0.276 7.502 1.00 0.95 H new ATOM 0 HD13 LEU A 67 6.687 -0.715 7.554 1.00 0.95 H new ATOM 0 HD21 LEU A 67 6.756 -0.988 4.460 1.00 0.62 H new ATOM 0 HD22 LEU A 67 7.058 -2.400 5.501 1.00 0.62 H new ATOM 0 HD23 LEU A 67 5.769 -2.458 4.275 1.00 0.62 H new ATOM 1007 N GLY A 68 4.193 -4.928 9.030 1.00 0.42 N ATOM 1008 CA GLY A 68 3.540 -5.573 10.157 1.00 0.45 C ATOM 1009 C GLY A 68 2.027 -5.579 9.980 1.00 0.46 C ATOM 1010 O GLY A 68 1.292 -5.554 10.965 1.00 0.51 O ATOM 0 H GLY A 68 4.298 -5.543 8.223 1.00 0.42 H new ATOM 0 HA2 GLY A 68 3.902 -6.596 10.255 1.00 0.45 H new ATOM 0 HA3 GLY A 68 3.800 -5.053 11.079 1.00 0.45 H new ATOM 1014 N TYR A 69 1.557 -5.586 8.729 1.00 0.44 N ATOM 1015 CA TYR A 69 0.133 -5.583 8.409 1.00 0.47 C ATOM 1016 C TYR A 69 -0.082 -6.493 7.216 1.00 0.43 C ATOM 1017 O TYR A 69 0.877 -7.014 6.659 1.00 0.31 O ATOM 1018 CB TYR A 69 -0.344 -4.158 8.114 1.00 0.48 C ATOM 1019 CG TYR A 69 -0.066 -3.167 9.225 1.00 0.51 C ATOM 1020 CD1 TYR A 69 1.223 -2.621 9.355 1.00 2.11 C ATOM 1021 CD2 TYR A 69 -1.102 -2.704 10.054 1.00 1.86 C ATOM 1022 CE1 TYR A 69 1.471 -1.601 10.281 1.00 2.17 C ATOM 1023 CE2 TYR A 69 -0.865 -1.653 10.956 1.00 1.86 C ATOM 1024 CZ TYR A 69 0.433 -1.129 11.097 1.00 0.69 C ATOM 1025 OH TYR A 69 0.680 -0.136 11.996 1.00 0.77 O ATOM 0 H TYR A 69 2.161 -5.594 7.907 1.00 0.44 H new ATOM 0 HA TYR A 69 -0.448 -5.948 9.256 1.00 0.47 H new ATOM 0 HB2 TYR A 69 0.137 -3.808 7.201 1.00 0.48 H new ATOM 0 HB3 TYR A 69 -1.417 -4.179 7.921 1.00 0.48 H new ATOM 0 HD1 TYR A 69 2.027 -2.991 8.736 1.00 2.11 H new ATOM 0 HD2 TYR A 69 -2.081 -3.156 9.998 1.00 1.86 H new ATOM 0 HE1 TYR A 69 2.461 -1.178 10.367 1.00 2.17 H new ATOM 0 HE2 TYR A 69 -1.678 -1.248 11.540 1.00 1.86 H new ATOM 0 HH TYR A 69 -0.144 0.077 12.482 1.00 0.77 H new ATOM 1035 N HIS A 70 -1.340 -6.699 6.835 1.00 0.59 N ATOM 1036 CA HIS A 70 -1.707 -7.670 5.840 1.00 0.42 C ATOM 1037 C HIS A 70 -2.787 -7.062 4.957 1.00 0.29 C ATOM 1038 O HIS A 70 -3.891 -6.773 5.416 1.00 0.39 O ATOM 1039 CB HIS A 70 -2.075 -8.997 6.509 1.00 0.67 C ATOM 1040 CG HIS A 70 -2.941 -9.029 7.754 1.00 1.92 C ATOM 1041 ND1 HIS A 70 -3.237 -8.015 8.640 1.00 3.97 N ATOM 1042 CD2 HIS A 70 -3.436 -10.181 8.297 1.00 2.21 C ATOM 1043 CE1 HIS A 70 -3.918 -8.549 9.667 1.00 4.59 C ATOM 1044 NE2 HIS A 70 -4.062 -9.872 9.507 1.00 3.52 N ATOM 0 H HIS A 70 -2.132 -6.185 7.220 1.00 0.59 H new ATOM 0 HA HIS A 70 -0.874 -7.919 5.182 1.00 0.42 H new ATOM 0 HB2 HIS A 70 -2.575 -9.606 5.756 1.00 0.67 H new ATOM 0 HB3 HIS A 70 -1.140 -9.500 6.757 1.00 0.67 H new ATOM 0 HD1 HIS A 70 -2.984 -7.033 8.534 1.00 3.97 H new ATOM 0 HD2 HIS A 70 -3.356 -11.167 7.863 1.00 2.21 H new ATOM 0 HE1 HIS A 70 -4.298 -7.988 10.508 1.00 4.59 H new ATOM 1052 N VAL A 71 -2.421 -6.799 3.703 1.00 0.32 N ATOM 1053 CA VAL A 71 -3.305 -6.198 2.714 1.00 0.31 C ATOM 1054 C VAL A 71 -4.049 -7.295 1.952 1.00 0.32 C ATOM 1055 O VAL A 71 -3.517 -8.388 1.762 1.00 0.41 O ATOM 1056 CB VAL A 71 -2.517 -5.235 1.813 1.00 0.37 C ATOM 1057 CG1 VAL A 71 -1.538 -5.951 0.874 1.00 0.46 C ATOM 1058 CG2 VAL A 71 -3.434 -4.321 1.006 1.00 0.42 C ATOM 0 H VAL A 71 -1.488 -7.002 3.344 1.00 0.32 H new ATOM 0 HA VAL A 71 -4.068 -5.592 3.203 1.00 0.31 H new ATOM 0 HB VAL A 71 -1.929 -4.624 2.498 1.00 0.37 H new ATOM 0 HG11 VAL A 71 -1.013 -5.215 0.265 1.00 0.46 H new ATOM 0 HG12 VAL A 71 -0.816 -6.516 1.463 1.00 0.46 H new ATOM 0 HG13 VAL A 71 -2.088 -6.632 0.225 1.00 0.46 H new ATOM 0 HG21 VAL A 71 -2.832 -3.658 0.384 1.00 0.42 H new ATOM 0 HG22 VAL A 71 -4.082 -4.925 0.371 1.00 0.42 H new ATOM 0 HG23 VAL A 71 -4.044 -3.726 1.685 1.00 0.42 H new ATOM 1068 N VAL A 72 -5.286 -7.007 1.547 1.00 0.30 N ATOM 1069 CA VAL A 72 -6.203 -7.938 0.913 1.00 0.45 C ATOM 1070 C VAL A 72 -6.820 -7.304 -0.329 1.00 0.90 C ATOM 1071 O VAL A 72 -7.292 -6.171 -0.272 1.00 1.46 O ATOM 1072 CB VAL A 72 -7.286 -8.399 1.910 1.00 0.76 C ATOM 1073 CG1 VAL A 72 -6.902 -9.785 2.408 1.00 0.89 C ATOM 1074 CG2 VAL A 72 -7.464 -7.493 3.140 1.00 1.55 C ATOM 0 H VAL A 72 -5.688 -6.076 1.659 1.00 0.30 H new ATOM 0 HA VAL A 72 -5.648 -8.822 0.600 1.00 0.45 H new ATOM 0 HB VAL A 72 -8.231 -8.373 1.368 1.00 0.76 H new ATOM 0 HG11 VAL A 72 -7.652 -10.138 3.116 1.00 0.89 H new ATOM 0 HG12 VAL A 72 -6.848 -10.473 1.564 1.00 0.89 H new ATOM 0 HG13 VAL A 72 -5.931 -9.738 2.901 1.00 0.89 H new ATOM 0 HG21 VAL A 72 -8.247 -7.899 3.781 1.00 1.55 H new ATOM 0 HG22 VAL A 72 -6.528 -7.446 3.696 1.00 1.55 H new ATOM 0 HG23 VAL A 72 -7.744 -6.491 2.816 1.00 1.55 H new