USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=15 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 :FLIP amide:sc= 0 F(o=-1.4,f=0) USER MOD Set 2.1: A 5 GLN :FLIP amide:sc= 1.05 F(o=-2.4,f=2.3) USER MOD Set 2.2: A 35 THR OG1 : rot -150:sc= 1.25 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -173:sc= 0 (180deg=-0.0329) USER MOD Single : A 11 GLN :FLIP amide:sc= -1.26 F(o=-2.9,f=-1.3) 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+ -140:sc= 0.999 (180deg=-0.934!) USER MOD Single : A 31 MET CE :methyl 170:sc= 0 (180deg=-0.0462) USER MOD Single : A 38 ASN : amide:sc= 1.19 K(o=1.2,f=-0.17) USER MOD Single : A 40 ASN : amide:sc= -0.229 K(o=-0.23,f=-2.8!) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.0409 USER MOD Single : A 45 THR OG1 : rot 73:sc= 1.22 USER MOD Single : A 47 ASN : amide:sc= 0.899 K(o=0.9,f=-0.75) USER MOD Single : A 50 TYR OH : rot 169:sc= -0.106 USER MOD Single : A 55 THR OG1 : rot 168:sc= -0.362 USER MOD Single : A 63 LYS NZ :NH3+ 173:sc= 1.14 (180deg=0.968) 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 HD1:sc= -0.512 X(o=-0.51,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 65 N GLN A 5 2.223 3.823 -15.568 1.00 0.38 N ATOM 66 CA GLN A 5 2.021 3.546 -14.159 1.00 0.32 C ATOM 67 C GLN A 5 0.532 3.465 -13.864 1.00 0.32 C ATOM 68 O GLN A 5 -0.274 3.989 -14.632 1.00 0.47 O ATOM 69 CB GLN A 5 2.701 4.630 -13.320 1.00 0.32 C ATOM 70 CG GLN A 5 2.138 6.045 -13.540 1.00 0.32 C ATOM 71 CD GLN A 5 2.915 7.110 -12.771 1.00 0.42 C ATOM 72 OE1 GLN A 5 3.708 6.700 -11.786 1.00 0.72 O flip ATOM 73 NE2 GLN A 5 2.797 8.297 -13.051 1.00 0.45 N flip ATOM 0 HA GLN A 5 2.470 2.587 -13.899 1.00 0.32 H new ATOM 0 HB2 GLN A 5 2.603 4.372 -12.265 1.00 0.32 H new ATOM 0 HB3 GLN A 5 3.767 4.636 -13.549 1.00 0.32 H new ATOM 0 HG2 GLN A 5 2.161 6.280 -14.604 1.00 0.32 H new ATOM 0 HG3 GLN A 5 1.093 6.069 -13.231 1.00 0.32 H new ATOM 0 HE21 GLN A 5 2.181 8.583 -13.812 1.00 0.45 H new ATOM 0 HE22 GLN A 5 3.315 8.999 -12.523 1.00 0.45 H new ATOM 82 N LYS A 6 0.162 2.862 -12.730 1.00 0.24 N ATOM 83 CA LYS A 6 -1.230 2.810 -12.333 1.00 0.28 C ATOM 84 C LYS A 6 -1.405 2.968 -10.831 1.00 0.25 C ATOM 85 O LYS A 6 -0.523 2.641 -10.036 1.00 0.27 O ATOM 86 CB LYS A 6 -1.906 1.523 -12.836 1.00 0.34 C ATOM 87 CG LYS A 6 -2.943 1.867 -13.911 1.00 0.59 C ATOM 88 CD LYS A 6 -3.893 0.690 -14.156 1.00 1.12 C ATOM 89 CE LYS A 6 -4.941 1.100 -15.201 1.00 1.57 C ATOM 90 NZ LYS A 6 -5.905 0.018 -15.487 1.00 2.91 N ATOM 0 H LYS A 6 0.807 2.410 -12.083 1.00 0.24 H new ATOM 0 HA LYS A 6 -1.725 3.659 -12.804 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -1.157 0.844 -13.244 1.00 0.34 H new ATOM 0 HB3 LYS A 6 -2.387 1.006 -12.006 1.00 0.34 H new ATOM 0 HG2 LYS A 6 -3.515 2.742 -13.602 1.00 0.59 H new ATOM 0 HG3 LYS A 6 -2.436 2.129 -14.840 1.00 0.59 H new ATOM 0 HD2 LYS A 6 -3.334 -0.178 -14.505 1.00 1.12 H new ATOM 0 HD3 LYS A 6 -4.382 0.402 -13.226 1.00 1.12 H new ATOM 0 HE2 LYS A 6 -5.480 1.978 -14.846 1.00 1.57 H new ATOM 0 HE3 LYS A 6 -4.437 1.387 -16.124 1.00 1.57 H new ATOM 0 HZ1 LYS A 6 -6.591 0.343 -16.198 1.00 2.91 H new ATOM 0 HZ2 LYS A 6 -5.396 -0.813 -15.852 1.00 2.91 H new ATOM 0 HZ3 LYS A 6 -6.407 -0.240 -14.613 1.00 2.91 H new ATOM 104 N GLU A 7 -2.600 3.456 -10.504 1.00 0.28 N ATOM 105 CA GLU A 7 -3.185 3.577 -9.191 1.00 0.37 C ATOM 106 C GLU A 7 -3.945 2.283 -8.911 1.00 0.53 C ATOM 107 O GLU A 7 -4.988 2.041 -9.518 1.00 1.10 O ATOM 108 CB GLU A 7 -4.116 4.806 -9.172 1.00 0.54 C ATOM 109 CG GLU A 7 -4.897 5.056 -10.478 1.00 0.86 C ATOM 110 CD GLU A 7 -5.907 6.191 -10.347 1.00 1.44 C ATOM 111 OE1 GLU A 7 -6.275 6.509 -9.196 1.00 2.53 O ATOM 112 OE2 GLU A 7 -6.298 6.712 -11.412 1.00 2.17 O ATOM 0 H GLU A 7 -3.232 3.805 -11.224 1.00 0.28 H new ATOM 0 HA GLU A 7 -2.431 3.723 -8.417 1.00 0.37 H new ATOM 0 HB2 GLU A 7 -4.830 4.689 -8.357 1.00 0.54 H new ATOM 0 HB3 GLU A 7 -3.520 5.691 -8.949 1.00 0.54 H new ATOM 0 HG2 GLU A 7 -4.195 5.290 -11.278 1.00 0.86 H new ATOM 0 HG3 GLU A 7 -5.417 4.143 -10.767 1.00 0.86 H new ATOM 119 N ILE A 8 -3.439 1.431 -8.016 1.00 0.26 N ATOM 120 CA ILE A 8 -4.240 0.349 -7.477 1.00 0.32 C ATOM 121 C ILE A 8 -4.911 0.853 -6.205 1.00 0.29 C ATOM 122 O ILE A 8 -4.409 1.783 -5.568 1.00 0.31 O ATOM 123 CB ILE A 8 -3.359 -0.893 -7.281 1.00 0.45 C ATOM 124 CG1 ILE A 8 -4.150 -2.187 -7.540 1.00 0.66 C ATOM 125 CG2 ILE A 8 -2.659 -0.942 -5.917 1.00 0.50 C ATOM 126 CD1 ILE A 8 -3.224 -3.186 -8.225 1.00 1.35 C ATOM 0 H ILE A 8 -2.485 1.475 -7.657 1.00 0.26 H new ATOM 0 HA ILE A 8 -5.032 0.040 -8.159 1.00 0.32 H new ATOM 0 HB ILE A 8 -2.567 -0.813 -8.025 1.00 0.45 H new ATOM 0 HG12 ILE A 8 -4.524 -2.597 -6.602 1.00 0.66 H new ATOM 0 HG13 ILE A 8 -5.018 -1.982 -8.167 1.00 0.66 H new ATOM 0 HG21 ILE A 8 -2.055 -1.847 -5.850 1.00 0.50 H new ATOM 0 HG22 ILE A 8 -2.017 -0.068 -5.806 1.00 0.50 H new ATOM 0 HG23 ILE A 8 -3.407 -0.946 -5.124 1.00 0.50 H new ATOM 0 HD11 ILE A 8 -3.766 -4.112 -8.418 1.00 1.35 H new ATOM 0 HD12 ILE A 8 -2.872 -2.768 -9.168 1.00 1.35 H new ATOM 0 HD13 ILE A 8 -2.371 -3.393 -7.579 1.00 1.35 H new ATOM 138 N ALA A 9 -6.047 0.251 -5.853 1.00 0.33 N ATOM 139 CA ALA A 9 -6.762 0.494 -4.615 1.00 0.31 C ATOM 140 C ALA A 9 -7.170 -0.869 -4.077 1.00 0.34 C ATOM 141 O ALA A 9 -7.624 -1.710 -4.853 1.00 0.40 O ATOM 142 CB ALA A 9 -7.966 1.414 -4.849 1.00 0.33 C ATOM 0 H ALA A 9 -6.504 -0.441 -6.447 1.00 0.33 H new ATOM 0 HA ALA A 9 -6.137 1.011 -3.887 1.00 0.31 H new ATOM 0 HB1 ALA A 9 -8.485 1.581 -3.905 1.00 0.33 H new ATOM 0 HB2 ALA A 9 -7.622 2.369 -5.248 1.00 0.33 H new ATOM 0 HB3 ALA A 9 -8.647 0.948 -5.561 1.00 0.33 H new ATOM 148 N MET A 10 -6.936 -1.105 -2.786 1.00 0.33 N ATOM 149 CA MET A 10 -7.136 -2.407 -2.162 1.00 0.37 C ATOM 150 C MET A 10 -7.373 -2.231 -0.663 1.00 0.38 C ATOM 151 O MET A 10 -7.120 -1.155 -0.126 1.00 0.40 O ATOM 152 CB MET A 10 -5.907 -3.278 -2.425 1.00 0.43 C ATOM 153 CG MET A 10 -4.651 -2.649 -1.811 1.00 0.45 C ATOM 154 SD MET A 10 -3.081 -3.093 -2.591 1.00 1.04 S ATOM 155 CE MET A 10 -2.010 -1.870 -1.802 1.00 0.86 C ATOM 0 H MET A 10 -6.600 -0.390 -2.141 1.00 0.33 H new ATOM 0 HA MET A 10 -8.012 -2.896 -2.587 1.00 0.37 H new ATOM 0 HB2 MET A 10 -6.064 -4.272 -2.005 1.00 0.43 H new ATOM 0 HB3 MET A 10 -5.768 -3.404 -3.499 1.00 0.43 H new ATOM 0 HG2 MET A 10 -4.758 -1.565 -1.846 1.00 0.45 H new ATOM 0 HG3 MET A 10 -4.604 -2.931 -0.759 1.00 0.45 H new ATOM 0 HE1 MET A 10 -1.019 -1.909 -2.254 1.00 0.86 H new ATOM 0 HE2 MET A 10 -2.432 -0.874 -1.938 1.00 0.86 H new ATOM 0 HE3 MET A 10 -1.932 -2.088 -0.737 1.00 0.86 H new ATOM 165 N GLN A 11 -7.845 -3.279 0.014 1.00 0.40 N ATOM 166 CA GLN A 11 -8.256 -3.204 1.407 1.00 0.41 C ATOM 167 C GLN A 11 -7.081 -3.601 2.294 1.00 0.36 C ATOM 168 O GLN A 11 -6.182 -4.316 1.844 1.00 0.48 O ATOM 169 CB GLN A 11 -9.510 -4.054 1.675 1.00 0.52 C ATOM 170 CG GLN A 11 -10.699 -3.726 0.755 1.00 0.48 C ATOM 171 CD GLN A 11 -10.520 -4.160 -0.702 1.00 1.17 C ATOM 172 OE1 GLN A 11 -9.781 -5.239 -0.959 1.00 2.96 O flip ATOM 173 NE2 GLN A 11 -11.021 -3.503 -1.608 1.00 0.62 N flip ATOM 0 H GLN A 11 -7.951 -4.207 -0.396 1.00 0.40 H new ATOM 0 HA GLN A 11 -8.538 -2.179 1.646 1.00 0.41 H new ATOM 0 HB2 GLN A 11 -9.254 -5.107 1.559 1.00 0.52 H new ATOM 0 HB3 GLN A 11 -9.817 -3.913 2.711 1.00 0.52 H new ATOM 0 HG2 GLN A 11 -11.593 -4.204 1.155 1.00 0.48 H new ATOM 0 HG3 GLN A 11 -10.875 -2.651 0.780 1.00 0.48 H new ATOM 0 HE21 GLN A 11 -11.583 -2.680 -1.391 1.00 0.62 H new ATOM 0 HE22 GLN A 11 -10.875 -3.779 -2.579 1.00 0.62 H new ATOM 182 N VAL A 12 -7.080 -3.146 3.551 1.00 0.42 N ATOM 183 CA VAL A 12 -6.043 -3.510 4.514 1.00 0.42 C ATOM 184 C VAL A 12 -6.654 -4.214 5.723 1.00 0.45 C ATOM 185 O VAL A 12 -7.852 -4.113 5.974 1.00 0.74 O ATOM 186 CB VAL A 12 -5.209 -2.284 4.936 1.00 0.54 C ATOM 187 CG1 VAL A 12 -3.812 -2.712 5.403 1.00 0.61 C ATOM 188 CG2 VAL A 12 -5.010 -1.289 3.790 1.00 0.54 C ATOM 0 H VAL A 12 -7.793 -2.520 3.925 1.00 0.42 H new ATOM 0 HA VAL A 12 -5.362 -4.208 4.027 1.00 0.42 H new ATOM 0 HB VAL A 12 -5.769 -1.808 5.741 1.00 0.54 H new ATOM 0 HG11 VAL A 12 -3.241 -1.831 5.696 1.00 0.61 H new ATOM 0 HG12 VAL A 12 -3.904 -3.385 6.255 1.00 0.61 H new ATOM 0 HG13 VAL A 12 -3.298 -3.224 4.590 1.00 0.61 H new ATOM 0 HG21 VAL A 12 -4.416 -0.445 4.140 1.00 0.54 H new ATOM 0 HG22 VAL A 12 -4.491 -1.781 2.967 1.00 0.54 H new ATOM 0 HG23 VAL A 12 -5.981 -0.932 3.445 1.00 0.54 H new ATOM 198 N SER A 13 -5.806 -4.921 6.470 1.00 0.38 N ATOM 199 CA SER A 13 -6.086 -5.554 7.742 1.00 0.40 C ATOM 200 C SER A 13 -4.977 -5.149 8.719 1.00 0.48 C ATOM 201 O SER A 13 -3.805 -5.121 8.335 1.00 0.72 O ATOM 202 CB SER A 13 -6.129 -7.071 7.516 1.00 0.59 C ATOM 203 OG SER A 13 -6.790 -7.729 8.580 1.00 0.71 O ATOM 0 H SER A 13 -4.841 -5.072 6.175 1.00 0.38 H new ATOM 0 HA SER A 13 -7.044 -5.244 8.160 1.00 0.40 H new ATOM 0 HB2 SER A 13 -6.640 -7.287 6.578 1.00 0.59 H new ATOM 0 HB3 SER A 13 -5.114 -7.456 7.422 1.00 0.59 H new ATOM 0 HG SER A 13 -6.804 -8.694 8.409 1.00 0.71 H new ATOM 299 N ALA A 22 -1.322 4.746 7.449 1.00 0.40 N ATOM 300 CA ALA A 22 -0.391 5.583 6.723 1.00 0.36 C ATOM 301 C ALA A 22 1.037 5.020 6.737 1.00 0.41 C ATOM 302 O ALA A 22 1.723 5.119 5.726 1.00 0.38 O ATOM 303 CB ALA A 22 -0.437 6.976 7.344 1.00 0.36 C ATOM 0 HA ALA A 22 -0.685 5.620 5.674 1.00 0.36 H new ATOM 0 HB1 ALA A 22 0.256 7.632 6.817 1.00 0.36 H new ATOM 0 HB2 ALA A 22 -1.448 7.377 7.265 1.00 0.36 H new ATOM 0 HB3 ALA A 22 -0.152 6.916 8.394 1.00 0.36 H new ATOM 309 N ARG A 23 1.495 4.427 7.848 1.00 0.52 N ATOM 310 CA ARG A 23 2.815 3.800 7.920 1.00 0.60 C ATOM 311 C ARG A 23 2.946 2.688 6.885 1.00 0.55 C ATOM 312 O ARG A 23 3.995 2.549 6.258 1.00 0.60 O ATOM 313 CB ARG A 23 3.098 3.225 9.317 1.00 0.80 C ATOM 314 CG ARG A 23 3.195 4.330 10.374 1.00 0.93 C ATOM 315 CD ARG A 23 4.622 4.888 10.415 1.00 1.12 C ATOM 316 NE ARG A 23 4.651 6.243 10.984 1.00 1.69 N ATOM 317 CZ ARG A 23 5.764 6.982 11.111 1.00 2.46 C ATOM 318 NH1 ARG A 23 6.954 6.441 10.826 1.00 2.92 N ATOM 319 NH2 ARG A 23 5.681 8.257 11.508 1.00 3.38 N ATOM 0 H ARG A 23 0.962 4.370 8.716 1.00 0.52 H new ATOM 0 HA ARG A 23 3.546 4.581 7.711 1.00 0.60 H new ATOM 0 HB2 ARG A 23 2.306 2.527 9.591 1.00 0.80 H new ATOM 0 HB3 ARG A 23 4.029 2.658 9.296 1.00 0.80 H new ATOM 0 HG2 ARG A 23 2.489 5.128 10.144 1.00 0.93 H new ATOM 0 HG3 ARG A 23 2.921 3.935 11.352 1.00 0.93 H new ATOM 0 HD2 ARG A 23 5.255 4.229 11.009 1.00 1.12 H new ATOM 0 HD3 ARG A 23 5.037 4.906 9.407 1.00 1.12 H new ATOM 0 HE ARG A 23 3.770 6.647 11.302 1.00 1.69 H new ATOM 0 HH11 ARG A 23 7.012 5.472 10.514 1.00 2.92 H new ATOM 0 HH12 ARG A 23 7.803 6.998 10.921 1.00 2.92 H new ATOM 0 HH21 ARG A 23 4.771 8.669 11.715 1.00 3.38 H new ATOM 0 HH22 ARG A 23 6.528 8.817 11.604 1.00 3.38 H new ATOM 333 N ILE A 24 1.875 1.907 6.725 1.00 0.52 N ATOM 334 CA ILE A 24 1.832 0.760 5.833 1.00 0.57 C ATOM 335 C ILE A 24 2.251 1.248 4.450 1.00 0.49 C ATOM 336 O ILE A 24 3.269 0.830 3.893 1.00 0.50 O ATOM 337 CB ILE A 24 0.411 0.147 5.826 1.00 0.59 C ATOM 338 CG1 ILE A 24 -0.053 -0.193 7.250 1.00 0.66 C ATOM 339 CG2 ILE A 24 0.369 -1.101 4.950 1.00 0.66 C ATOM 340 CD1 ILE A 24 -1.479 -0.747 7.291 1.00 0.80 C ATOM 0 H ILE A 24 0.999 2.063 7.224 1.00 0.52 H new ATOM 0 HA ILE A 24 2.510 -0.027 6.162 1.00 0.57 H new ATOM 0 HB ILE A 24 -0.270 0.891 5.413 1.00 0.59 H new ATOM 0 HG12 ILE A 24 0.629 -0.924 7.685 1.00 0.66 H new ATOM 0 HG13 ILE A 24 0.002 0.702 7.869 1.00 0.66 H new ATOM 0 HG21 ILE A 24 -0.638 -1.517 4.958 1.00 0.66 H new ATOM 0 HG22 ILE A 24 0.645 -0.838 3.929 1.00 0.66 H new ATOM 0 HG23 ILE A 24 1.070 -1.841 5.336 1.00 0.66 H new ATOM 0 HD11 ILE A 24 -1.753 -0.969 8.322 1.00 0.80 H new ATOM 0 HD12 ILE A 24 -2.168 -0.008 6.883 1.00 0.80 H new ATOM 0 HD13 ILE A 24 -1.532 -1.659 6.697 1.00 0.80 H new ATOM 352 N GLU A 25 1.472 2.190 3.926 1.00 0.39 N ATOM 353 CA GLU A 25 1.687 2.677 2.582 1.00 0.29 C ATOM 354 C GLU A 25 2.925 3.567 2.484 1.00 0.23 C ATOM 355 O GLU A 25 3.606 3.569 1.463 1.00 0.30 O ATOM 356 CB GLU A 25 0.417 3.343 2.053 1.00 0.31 C ATOM 357 CG GLU A 25 0.041 2.705 0.702 1.00 0.34 C ATOM 358 CD GLU A 25 -0.460 1.261 0.800 1.00 1.25 C ATOM 359 OE1 GLU A 25 -0.455 0.715 1.925 1.00 2.52 O ATOM 360 OE2 GLU A 25 -0.844 0.728 -0.263 1.00 2.02 O ATOM 0 H GLU A 25 0.690 2.625 4.416 1.00 0.39 H new ATOM 0 HA GLU A 25 1.898 1.827 1.934 1.00 0.29 H new ATOM 0 HB2 GLU A 25 -0.398 3.220 2.767 1.00 0.31 H new ATOM 0 HB3 GLU A 25 0.576 4.414 1.932 1.00 0.31 H new ATOM 0 HG2 GLU A 25 -0.731 3.313 0.230 1.00 0.34 H new ATOM 0 HG3 GLU A 25 0.912 2.731 0.047 1.00 0.34 H new ATOM 367 N LYS A 26 3.253 4.327 3.534 1.00 0.26 N ATOM 368 CA LYS A 26 4.499 5.071 3.590 1.00 0.32 C ATOM 369 C LYS A 26 5.691 4.136 3.374 1.00 0.37 C ATOM 370 O LYS A 26 6.642 4.506 2.684 1.00 0.39 O ATOM 371 CB LYS A 26 4.607 5.808 4.926 1.00 0.51 C ATOM 372 CG LYS A 26 3.898 7.172 4.918 1.00 0.59 C ATOM 373 CD LYS A 26 4.788 8.221 4.226 1.00 0.72 C ATOM 374 CE LYS A 26 4.237 9.652 4.317 1.00 0.95 C ATOM 375 NZ LYS A 26 4.311 10.209 5.685 1.00 1.97 N ATOM 0 H LYS A 26 2.663 4.438 4.358 1.00 0.26 H new ATOM 0 HA LYS A 26 4.509 5.811 2.790 1.00 0.32 H new ATOM 0 HB2 LYS A 26 4.179 5.187 5.713 1.00 0.51 H new ATOM 0 HB3 LYS A 26 5.659 5.953 5.171 1.00 0.51 H new ATOM 0 HG2 LYS A 26 2.943 7.092 4.398 1.00 0.59 H new ATOM 0 HG3 LYS A 26 3.680 7.484 5.939 1.00 0.59 H new ATOM 0 HD2 LYS A 26 5.782 8.194 4.673 1.00 0.72 H new ATOM 0 HD3 LYS A 26 4.904 7.951 3.176 1.00 0.72 H new ATOM 0 HE2 LYS A 26 4.795 10.295 3.637 1.00 0.95 H new ATOM 0 HE3 LYS A 26 3.200 9.659 3.982 1.00 0.95 H new ATOM 0 HZ1 LYS A 26 3.926 11.175 5.688 1.00 1.97 H new ATOM 0 HZ2 LYS A 26 3.756 9.614 6.333 1.00 1.97 H new ATOM 0 HZ3 LYS A 26 5.303 10.230 5.998 1.00 1.97 H new ATOM 389 N GLY A 27 5.632 2.924 3.932 1.00 0.42 N ATOM 390 CA GLY A 27 6.577 1.873 3.602 1.00 0.49 C ATOM 391 C GLY A 27 6.658 1.672 2.091 1.00 0.42 C ATOM 392 O GLY A 27 7.745 1.714 1.517 1.00 0.43 O ATOM 0 H GLY A 27 4.930 2.652 4.620 1.00 0.42 H new ATOM 0 HA2 GLY A 27 7.562 2.128 3.993 1.00 0.49 H new ATOM 0 HA3 GLY A 27 6.275 0.942 4.082 1.00 0.49 H new ATOM 396 N LEU A 28 5.519 1.492 1.418 1.00 0.38 N ATOM 397 CA LEU A 28 5.525 1.326 -0.025 1.00 0.35 C ATOM 398 C LEU A 28 6.047 2.566 -0.747 1.00 0.25 C ATOM 399 O LEU A 28 6.726 2.424 -1.755 1.00 0.25 O ATOM 400 CB LEU A 28 4.142 0.963 -0.536 1.00 0.39 C ATOM 401 CG LEU A 28 3.584 -0.317 0.096 1.00 0.49 C ATOM 402 CD1 LEU A 28 2.193 -0.475 -0.512 1.00 0.63 C ATOM 403 CD2 LEU A 28 4.494 -1.542 -0.108 1.00 0.46 C ATOM 0 H LEU A 28 4.595 1.459 1.849 1.00 0.38 H new ATOM 0 HA LEU A 28 6.209 0.506 -0.245 1.00 0.35 H new ATOM 0 HB2 LEU A 28 3.459 1.788 -0.335 1.00 0.39 H new ATOM 0 HB3 LEU A 28 4.182 0.839 -1.618 1.00 0.39 H new ATOM 0 HG LEU A 28 3.534 -0.243 1.182 1.00 0.49 H new ATOM 0 HD11 LEU A 28 1.721 -1.372 -0.111 1.00 0.63 H new ATOM 0 HD12 LEU A 28 1.587 0.396 -0.264 1.00 0.63 H new ATOM 0 HD13 LEU A 28 2.277 -0.562 -1.595 1.00 0.63 H new ATOM 0 HD21 LEU A 28 4.041 -2.414 0.363 1.00 0.46 H new ATOM 0 HD22 LEU A 28 4.618 -1.729 -1.175 1.00 0.46 H new ATOM 0 HD23 LEU A 28 5.468 -1.351 0.343 1.00 0.46 H new ATOM 415 N LYS A 29 5.792 3.772 -0.230 1.00 0.23 N ATOM 416 CA LYS A 29 6.377 5.003 -0.756 1.00 0.25 C ATOM 417 C LYS A 29 7.924 4.955 -0.677 1.00 0.33 C ATOM 418 O LYS A 29 8.592 5.709 -1.378 1.00 0.44 O ATOM 419 CB LYS A 29 5.661 6.245 -0.173 1.00 0.29 C ATOM 420 CG LYS A 29 6.282 7.625 -0.481 1.00 0.47 C ATOM 421 CD LYS A 29 5.415 8.502 -1.396 1.00 1.00 C ATOM 422 CE LYS A 29 4.195 9.070 -0.652 1.00 0.94 C ATOM 423 NZ LYS A 29 3.585 10.215 -1.362 1.00 1.33 N ATOM 0 H LYS A 29 5.172 3.919 0.567 1.00 0.23 H new ATOM 0 HA LYS A 29 6.193 5.100 -1.826 1.00 0.25 H new ATOM 0 HB2 LYS A 29 4.635 6.247 -0.540 1.00 0.29 H new ATOM 0 HB3 LYS A 29 5.612 6.130 0.910 1.00 0.29 H new ATOM 0 HG2 LYS A 29 6.455 8.153 0.457 1.00 0.47 H new ATOM 0 HG3 LYS A 29 7.256 7.479 -0.949 1.00 0.47 H new ATOM 0 HD2 LYS A 29 6.016 9.322 -1.789 1.00 1.00 H new ATOM 0 HD3 LYS A 29 5.079 7.915 -2.251 1.00 1.00 H new ATOM 0 HE2 LYS A 29 3.450 8.284 -0.528 1.00 0.94 H new ATOM 0 HE3 LYS A 29 4.496 9.384 0.347 1.00 0.94 H new ATOM 0 HZ1 LYS A 29 3.301 10.940 -0.672 1.00 1.33 H new ATOM 0 HZ2 LYS A 29 4.276 10.620 -2.026 1.00 1.33 H new ATOM 0 HZ3 LYS A 29 2.748 9.891 -1.888 1.00 1.33 H new ATOM 437 N ARG A 30 8.524 4.071 0.135 1.00 0.34 N ATOM 438 CA ARG A 30 9.962 3.794 0.065 1.00 0.42 C ATOM 439 C ARG A 30 10.353 2.716 -0.965 1.00 0.42 C ATOM 440 O ARG A 30 11.539 2.609 -1.269 1.00 0.48 O ATOM 441 CB ARG A 30 10.528 3.455 1.460 1.00 0.52 C ATOM 442 CG ARG A 30 11.119 4.675 2.184 1.00 0.83 C ATOM 443 CD ARG A 30 10.162 5.233 3.242 1.00 1.30 C ATOM 444 NE ARG A 30 10.639 6.530 3.749 1.00 1.95 N ATOM 445 CZ ARG A 30 10.481 7.704 3.115 1.00 2.42 C ATOM 446 NH1 ARG A 30 9.816 7.745 1.954 1.00 3.59 N ATOM 447 NH2 ARG A 30 10.991 8.824 3.639 1.00 3.09 N ATOM 0 H ARG A 30 8.031 3.535 0.849 1.00 0.34 H new ATOM 0 HA ARG A 30 10.418 4.717 -0.293 1.00 0.42 H new ATOM 0 HB2 ARG A 30 9.735 3.025 2.072 1.00 0.52 H new ATOM 0 HB3 ARG A 30 11.300 2.692 1.357 1.00 0.52 H new ATOM 0 HG2 ARG A 30 12.060 4.395 2.658 1.00 0.83 H new ATOM 0 HG3 ARG A 30 11.348 5.453 1.456 1.00 0.83 H new ATOM 0 HD2 ARG A 30 9.167 5.349 2.813 1.00 1.30 H new ATOM 0 HD3 ARG A 30 10.073 4.526 4.067 1.00 1.30 H new ATOM 0 HE ARG A 30 11.124 6.538 4.646 1.00 1.95 H new ATOM 0 HH11 ARG A 30 9.432 6.888 1.555 1.00 3.59 H new ATOM 0 HH12 ARG A 30 9.693 8.633 1.468 1.00 3.59 H new ATOM 0 HH21 ARG A 30 11.501 8.788 4.522 1.00 3.09 H new ATOM 0 HH22 ARG A 30 10.870 9.714 3.156 1.00 3.09 H new ATOM 461 N MET A 31 9.432 1.905 -1.501 1.00 0.40 N ATOM 462 CA MET A 31 9.808 0.892 -2.487 1.00 0.33 C ATOM 463 C MET A 31 10.095 1.528 -3.859 1.00 0.30 C ATOM 464 O MET A 31 9.318 2.362 -4.326 1.00 0.35 O ATOM 465 CB MET A 31 8.745 -0.210 -2.614 1.00 0.38 C ATOM 466 CG MET A 31 8.723 -1.154 -1.403 1.00 0.49 C ATOM 467 SD MET A 31 8.518 -2.917 -1.782 1.00 1.85 S ATOM 468 CE MET A 31 10.101 -3.285 -2.577 1.00 2.13 C ATOM 0 H MET A 31 8.438 1.931 -1.272 1.00 0.40 H new ATOM 0 HA MET A 31 10.725 0.425 -2.126 1.00 0.33 H new ATOM 0 HB2 MET A 31 7.763 0.249 -2.729 1.00 0.38 H new ATOM 0 HB3 MET A 31 8.934 -0.789 -3.518 1.00 0.38 H new ATOM 0 HG2 MET A 31 9.653 -1.026 -0.849 1.00 0.49 H new ATOM 0 HG3 MET A 31 7.913 -0.847 -0.741 1.00 0.49 H new ATOM 0 HE1 MET A 31 10.201 -4.363 -2.707 1.00 2.13 H new ATOM 0 HE2 MET A 31 10.141 -2.797 -3.551 1.00 2.13 H new ATOM 0 HE3 MET A 31 10.916 -2.918 -1.953 1.00 2.13 H new ATOM 478 N PRO A 32 11.190 1.131 -4.531 1.00 0.30 N ATOM 479 CA PRO A 32 11.557 1.662 -5.835 1.00 0.29 C ATOM 480 C PRO A 32 10.475 1.309 -6.855 1.00 0.37 C ATOM 481 O PRO A 32 10.271 0.131 -7.108 1.00 0.73 O ATOM 482 CB PRO A 32 12.889 0.984 -6.186 1.00 0.31 C ATOM 483 CG PRO A 32 12.855 -0.327 -5.400 1.00 0.35 C ATOM 484 CD PRO A 32 12.101 0.065 -4.134 1.00 0.37 C ATOM 0 HA PRO A 32 11.654 2.748 -5.835 1.00 0.29 H new ATOM 0 HB2 PRO A 32 12.975 0.805 -7.258 1.00 0.31 H new ATOM 0 HB3 PRO A 32 13.740 1.601 -5.896 1.00 0.31 H new ATOM 0 HG2 PRO A 32 12.342 -1.116 -5.950 1.00 0.35 H new ATOM 0 HG3 PRO A 32 13.857 -0.693 -5.178 1.00 0.35 H new ATOM 0 HD2 PRO A 32 11.555 -0.785 -3.725 1.00 0.37 H new ATOM 0 HD3 PRO A 32 12.788 0.405 -3.359 1.00 0.37 H new ATOM 492 N GLY A 33 9.756 2.294 -7.402 1.00 0.19 N ATOM 493 CA GLY A 33 8.777 2.118 -8.470 1.00 0.17 C ATOM 494 C GLY A 33 7.452 2.752 -8.074 1.00 0.18 C ATOM 495 O GLY A 33 6.585 2.977 -8.917 1.00 0.20 O ATOM 0 H GLY A 33 9.845 3.265 -7.102 1.00 0.19 H new ATOM 0 HA2 GLY A 33 9.145 2.572 -9.390 1.00 0.17 H new ATOM 0 HA3 GLY A 33 8.635 1.056 -8.673 1.00 0.17 H new ATOM 499 N VAL A 34 7.285 3.040 -6.783 1.00 0.18 N ATOM 500 CA VAL A 34 6.178 3.834 -6.297 1.00 0.18 C ATOM 501 C VAL A 34 6.306 5.282 -6.777 1.00 0.18 C ATOM 502 O VAL A 34 7.409 5.769 -7.020 1.00 0.21 O ATOM 503 CB VAL A 34 6.164 3.726 -4.770 1.00 0.23 C ATOM 504 CG1 VAL A 34 7.270 4.608 -4.177 1.00 0.28 C ATOM 505 CG2 VAL A 34 4.777 4.049 -4.200 1.00 0.28 C ATOM 0 H VAL A 34 7.920 2.724 -6.050 1.00 0.18 H new ATOM 0 HA VAL A 34 5.230 3.466 -6.690 1.00 0.18 H new ATOM 0 HB VAL A 34 6.373 2.696 -4.482 1.00 0.23 H new ATOM 0 HG11 VAL A 34 7.256 4.528 -3.090 1.00 0.28 H new ATOM 0 HG12 VAL A 34 8.239 4.279 -4.553 1.00 0.28 H new ATOM 0 HG13 VAL A 34 7.102 5.645 -4.466 1.00 0.28 H new ATOM 0 HG21 VAL A 34 4.801 3.963 -3.114 1.00 0.28 H new ATOM 0 HG22 VAL A 34 4.497 5.065 -4.478 1.00 0.28 H new ATOM 0 HG23 VAL A 34 4.046 3.348 -4.603 1.00 0.28 H new ATOM 515 N THR A 35 5.175 5.976 -6.879 1.00 0.20 N ATOM 516 CA THR A 35 5.100 7.422 -7.039 1.00 0.24 C ATOM 517 C THR A 35 4.408 8.035 -5.826 1.00 0.23 C ATOM 518 O THR A 35 4.969 8.923 -5.183 1.00 0.33 O ATOM 519 CB THR A 35 4.406 7.808 -8.359 1.00 0.30 C ATOM 520 OG1 THR A 35 4.114 6.648 -9.108 1.00 0.36 O ATOM 521 CG2 THR A 35 5.318 8.691 -9.216 1.00 0.36 C ATOM 0 H THR A 35 4.258 5.531 -6.851 1.00 0.20 H new ATOM 0 HA THR A 35 6.111 7.825 -7.096 1.00 0.24 H new ATOM 0 HB THR A 35 3.493 8.347 -8.105 1.00 0.30 H new ATOM 0 HG1 THR A 35 4.129 6.863 -10.064 1.00 0.36 H new ATOM 0 HG21 THR A 35 4.807 8.951 -10.143 1.00 0.36 H new ATOM 0 HG22 THR A 35 5.562 9.601 -8.669 1.00 0.36 H new ATOM 0 HG23 THR A 35 6.236 8.150 -9.447 1.00 0.36 H new ATOM 529 N ASP A 36 3.202 7.560 -5.496 1.00 0.20 N ATOM 530 CA ASP A 36 2.436 8.110 -4.389 1.00 0.22 C ATOM 531 C ASP A 36 1.625 7.021 -3.694 1.00 0.32 C ATOM 532 O ASP A 36 1.378 5.972 -4.283 1.00 0.58 O ATOM 533 CB ASP A 36 1.553 9.265 -4.882 1.00 0.33 C ATOM 534 CG ASP A 36 0.889 10.003 -3.733 1.00 1.45 C ATOM 535 OD1 ASP A 36 1.450 9.914 -2.617 1.00 2.45 O ATOM 536 OD2 ASP A 36 -0.156 10.638 -3.976 1.00 2.58 O ATOM 0 H ASP A 36 2.740 6.794 -5.986 1.00 0.20 H new ATOM 0 HA ASP A 36 3.124 8.513 -3.646 1.00 0.22 H new ATOM 0 HB2 ASP A 36 2.158 9.963 -5.460 1.00 0.33 H new ATOM 0 HB3 ASP A 36 0.788 8.875 -5.553 1.00 0.33 H new ATOM 541 N ALA A 37 1.257 7.258 -2.434 1.00 0.25 N ATOM 542 CA ALA A 37 0.560 6.324 -1.569 1.00 0.40 C ATOM 543 C ALA A 37 -0.424 7.103 -0.692 1.00 0.64 C ATOM 544 O ALA A 37 -0.008 8.071 -0.056 1.00 0.99 O ATOM 545 CB ALA A 37 1.609 5.601 -0.729 1.00 0.71 C ATOM 0 H ALA A 37 1.449 8.148 -1.975 1.00 0.25 H new ATOM 0 HA ALA A 37 -0.008 5.590 -2.140 1.00 0.40 H new ATOM 0 HB1 ALA A 37 1.117 4.890 -0.066 1.00 0.71 H new ATOM 0 HB2 ALA A 37 2.297 5.069 -1.386 1.00 0.71 H new ATOM 0 HB3 ALA A 37 2.163 6.328 -0.135 1.00 0.71 H new ATOM 551 N ASN A 38 -1.708 6.714 -0.666 1.00 0.50 N ATOM 552 CA ASN A 38 -2.786 7.506 -0.077 1.00 0.59 C ATOM 553 C ASN A 38 -3.788 6.577 0.606 1.00 0.47 C ATOM 554 O ASN A 38 -4.428 5.764 -0.060 1.00 0.38 O ATOM 555 CB ASN A 38 -3.511 8.310 -1.165 1.00 0.64 C ATOM 556 CG ASN A 38 -2.634 9.416 -1.735 1.00 1.11 C ATOM 557 OD1 ASN A 38 -2.309 10.370 -1.035 1.00 2.03 O ATOM 558 ND2 ASN A 38 -2.247 9.285 -2.999 1.00 1.42 N ATOM 0 H ASN A 38 -2.025 5.828 -1.060 1.00 0.50 H new ATOM 0 HA ASN A 38 -2.357 8.193 0.652 1.00 0.59 H new ATOM 0 HB2 ASN A 38 -3.817 7.640 -1.968 1.00 0.64 H new ATOM 0 HB3 ASN A 38 -4.420 8.745 -0.749 1.00 0.64 H new ATOM 0 HD21 ASN A 38 -1.654 9.996 -3.427 1.00 1.42 H new ATOM 0 HD22 ASN A 38 -2.543 8.474 -3.541 1.00 1.42 H new ATOM 565 N VAL A 39 -3.921 6.684 1.930 1.00 0.52 N ATOM 566 CA VAL A 39 -4.777 5.806 2.719 1.00 0.49 C ATOM 567 C VAL A 39 -6.194 6.364 2.904 1.00 0.48 C ATOM 568 O VAL A 39 -6.366 7.563 3.116 1.00 0.64 O ATOM 569 CB VAL A 39 -4.042 5.438 4.016 1.00 0.80 C ATOM 570 CG1 VAL A 39 -3.949 6.598 5.016 1.00 1.06 C ATOM 571 CG2 VAL A 39 -4.659 4.207 4.679 1.00 0.97 C ATOM 0 H VAL A 39 -3.433 7.388 2.485 1.00 0.52 H new ATOM 0 HA VAL A 39 -4.959 4.878 2.177 1.00 0.49 H new ATOM 0 HB VAL A 39 -3.021 5.202 3.717 1.00 0.80 H new ATOM 0 HG11 VAL A 39 -3.418 6.267 5.909 1.00 1.06 H new ATOM 0 HG12 VAL A 39 -3.411 7.429 4.560 1.00 1.06 H new ATOM 0 HG13 VAL A 39 -4.953 6.923 5.291 1.00 1.06 H new ATOM 0 HG21 VAL A 39 -4.114 3.975 5.594 1.00 0.97 H new ATOM 0 HG22 VAL A 39 -5.703 4.408 4.919 1.00 0.97 H new ATOM 0 HG23 VAL A 39 -4.601 3.359 3.997 1.00 0.97 H new ATOM 581 N ASN A 40 -7.204 5.487 2.808 1.00 0.36 N ATOM 582 CA ASN A 40 -8.630 5.783 2.876 1.00 0.35 C ATOM 583 C ASN A 40 -9.335 4.884 3.894 1.00 0.34 C ATOM 584 O ASN A 40 -10.160 4.032 3.552 1.00 0.31 O ATOM 585 CB ASN A 40 -9.283 5.632 1.493 1.00 0.32 C ATOM 586 CG ASN A 40 -10.656 6.300 1.462 1.00 0.78 C ATOM 587 OD1 ASN A 40 -10.974 7.127 2.311 1.00 0.93 O ATOM 588 ND2 ASN A 40 -11.498 5.931 0.503 1.00 1.20 N ATOM 0 H ASN A 40 -7.028 4.491 2.672 1.00 0.36 H new ATOM 0 HA ASN A 40 -8.738 6.817 3.203 1.00 0.35 H new ATOM 0 HB2 ASN A 40 -8.641 6.077 0.733 1.00 0.32 H new ATOM 0 HB3 ASN A 40 -9.383 4.575 1.247 1.00 0.32 H new ATOM 0 HD21 ASN A 40 -12.433 6.337 0.461 1.00 1.20 H new ATOM 0 HD22 ASN A 40 -11.210 5.242 -0.191 1.00 1.20 H new ATOM 595 N LEU A 41 -9.036 5.097 5.176 1.00 0.42 N ATOM 596 CA LEU A 41 -9.651 4.329 6.252 1.00 0.46 C ATOM 597 C LEU A 41 -11.154 4.557 6.364 1.00 0.48 C ATOM 598 O LEU A 41 -11.843 3.718 6.934 1.00 0.50 O ATOM 599 CB LEU A 41 -8.976 4.620 7.588 1.00 0.59 C ATOM 600 CG LEU A 41 -7.505 4.196 7.583 1.00 0.65 C ATOM 601 CD1 LEU A 41 -6.954 4.386 8.988 1.00 0.75 C ATOM 602 CD2 LEU A 41 -7.324 2.728 7.193 1.00 0.69 C ATOM 0 H LEU A 41 -8.368 5.800 5.493 1.00 0.42 H new ATOM 0 HA LEU A 41 -9.504 3.280 5.996 1.00 0.46 H new ATOM 0 HB2 LEU A 41 -9.047 5.685 7.807 1.00 0.59 H new ATOM 0 HB3 LEU A 41 -9.503 4.095 8.384 1.00 0.59 H new ATOM 0 HG LEU A 41 -6.980 4.806 6.848 1.00 0.65 H new ATOM 0 HD11 LEU A 41 -5.905 4.090 9.011 1.00 0.75 H new ATOM 0 HD12 LEU A 41 -7.042 5.434 9.275 1.00 0.75 H new ATOM 0 HD13 LEU A 41 -7.520 3.770 9.687 1.00 0.75 H new ATOM 0 HD21 LEU A 41 -6.263 2.477 7.204 1.00 0.69 H new ATOM 0 HD22 LEU A 41 -7.855 2.095 7.904 1.00 0.69 H new ATOM 0 HD23 LEU A 41 -7.725 2.565 6.193 1.00 0.69 H new ATOM 614 N ALA A 42 -11.673 5.627 5.756 1.00 0.49 N ATOM 615 CA ALA A 42 -13.110 5.832 5.598 1.00 0.52 C ATOM 616 C ALA A 42 -13.770 4.622 4.929 1.00 0.50 C ATOM 617 O ALA A 42 -14.986 4.466 4.988 1.00 0.56 O ATOM 618 CB ALA A 42 -13.361 7.084 4.757 1.00 0.56 C ATOM 0 H ALA A 42 -11.105 6.376 5.360 1.00 0.49 H new ATOM 0 HA ALA A 42 -13.549 5.957 6.588 1.00 0.52 H new ATOM 0 HB1 ALA A 42 -14.434 7.235 4.640 1.00 0.56 H new ATOM 0 HB2 ALA A 42 -12.925 7.950 5.255 1.00 0.56 H new ATOM 0 HB3 ALA A 42 -12.903 6.961 3.775 1.00 0.56 H new ATOM 624 N THR A 43 -12.971 3.802 4.242 1.00 0.46 N ATOM 625 CA THR A 43 -13.413 2.624 3.528 1.00 0.44 C ATOM 626 C THR A 43 -12.448 1.456 3.793 1.00 0.41 C ATOM 627 O THR A 43 -12.408 0.510 3.010 1.00 0.40 O ATOM 628 CB THR A 43 -13.489 3.057 2.053 1.00 0.43 C ATOM 629 OG1 THR A 43 -14.245 4.254 1.968 1.00 0.54 O ATOM 630 CG2 THR A 43 -14.146 2.045 1.122 1.00 0.45 C ATOM 0 H THR A 43 -11.965 3.954 4.171 1.00 0.46 H new ATOM 0 HA THR A 43 -14.386 2.254 3.850 1.00 0.44 H new ATOM 0 HB THR A 43 -12.455 3.172 1.728 1.00 0.43 H new ATOM 0 HG1 THR A 43 -14.299 4.541 1.033 1.00 0.54 H new ATOM 0 HG21 THR A 43 -14.154 2.438 0.105 1.00 0.45 H new ATOM 0 HG22 THR A 43 -13.585 1.111 1.146 1.00 0.45 H new ATOM 0 HG23 THR A 43 -15.170 1.862 1.448 1.00 0.45 H new ATOM 638 N GLU A 44 -11.625 1.532 4.851 1.00 0.43 N ATOM 639 CA GLU A 44 -10.614 0.524 5.182 1.00 0.46 C ATOM 640 C GLU A 44 -9.756 0.141 3.965 1.00 0.40 C ATOM 641 O GLU A 44 -9.314 -1.003 3.831 1.00 0.47 O ATOM 642 CB GLU A 44 -11.298 -0.702 5.804 1.00 0.59 C ATOM 643 CG GLU A 44 -12.075 -0.333 7.080 1.00 0.68 C ATOM 644 CD GLU A 44 -13.574 -0.540 6.906 1.00 1.51 C ATOM 645 OE1 GLU A 44 -14.157 0.200 6.083 1.00 2.75 O ATOM 646 OE2 GLU A 44 -14.102 -1.441 7.591 1.00 2.27 O ATOM 0 H GLU A 44 -11.647 2.311 5.510 1.00 0.43 H new ATOM 0 HA GLU A 44 -9.926 0.952 5.911 1.00 0.46 H new ATOM 0 HB2 GLU A 44 -11.980 -1.146 5.078 1.00 0.59 H new ATOM 0 HB3 GLU A 44 -10.548 -1.457 6.040 1.00 0.59 H new ATOM 0 HG2 GLU A 44 -11.718 -0.940 7.912 1.00 0.68 H new ATOM 0 HG3 GLU A 44 -11.879 0.708 7.338 1.00 0.68 H new ATOM 653 N THR A 45 -9.523 1.111 3.075 1.00 0.38 N ATOM 654 CA THR A 45 -8.921 0.906 1.772 1.00 0.38 C ATOM 655 C THR A 45 -7.719 1.822 1.684 1.00 0.31 C ATOM 656 O THR A 45 -7.669 2.854 2.350 1.00 0.30 O ATOM 657 CB THR A 45 -9.965 1.172 0.672 1.00 0.40 C ATOM 658 OG1 THR A 45 -10.962 0.177 0.735 1.00 0.61 O ATOM 659 CG2 THR A 45 -9.425 1.136 -0.763 1.00 0.38 C ATOM 0 H THR A 45 -9.759 2.087 3.256 1.00 0.38 H new ATOM 0 HA THR A 45 -8.586 -0.122 1.631 1.00 0.38 H new ATOM 0 HB THR A 45 -10.326 2.181 0.870 1.00 0.40 H new ATOM 0 HG1 THR A 45 -11.526 0.329 1.522 1.00 0.61 H new ATOM 0 HG21 THR A 45 -10.237 1.335 -1.462 1.00 0.38 H new ATOM 0 HG22 THR A 45 -8.651 1.895 -0.880 1.00 0.38 H new ATOM 0 HG23 THR A 45 -9.002 0.152 -0.968 1.00 0.38 H new ATOM 667 N VAL A 46 -6.740 1.438 0.878 1.00 0.32 N ATOM 668 CA VAL A 46 -5.591 2.256 0.580 1.00 0.29 C ATOM 669 C VAL A 46 -5.336 2.206 -0.916 1.00 0.24 C ATOM 670 O VAL A 46 -5.588 1.183 -1.557 1.00 0.29 O ATOM 671 CB VAL A 46 -4.414 1.781 1.428 1.00 0.44 C ATOM 672 CG1 VAL A 46 -4.008 0.332 1.122 1.00 0.59 C ATOM 673 CG2 VAL A 46 -3.192 2.670 1.229 1.00 0.39 C ATOM 0 H VAL A 46 -6.729 0.532 0.409 1.00 0.32 H new ATOM 0 HA VAL A 46 -5.754 3.303 0.836 1.00 0.29 H new ATOM 0 HB VAL A 46 -4.758 1.838 2.461 1.00 0.44 H new ATOM 0 HG11 VAL A 46 -3.167 0.049 1.754 1.00 0.59 H new ATOM 0 HG12 VAL A 46 -4.850 -0.331 1.320 1.00 0.59 H new ATOM 0 HG13 VAL A 46 -3.719 0.249 0.074 1.00 0.59 H new ATOM 0 HG21 VAL A 46 -2.372 2.305 1.847 1.00 0.39 H new ATOM 0 HG22 VAL A 46 -2.894 2.649 0.181 1.00 0.39 H new ATOM 0 HG23 VAL A 46 -3.435 3.693 1.517 1.00 0.39 H new ATOM 683 N ASN A 47 -4.887 3.340 -1.454 1.00 0.18 N ATOM 684 CA ASN A 47 -4.489 3.504 -2.834 1.00 0.22 C ATOM 685 C ASN A 47 -2.973 3.637 -2.869 1.00 0.30 C ATOM 686 O ASN A 47 -2.405 4.332 -2.026 1.00 0.45 O ATOM 687 CB ASN A 47 -5.154 4.760 -3.415 1.00 0.56 C ATOM 688 CG ASN A 47 -4.384 5.342 -4.600 1.00 1.13 C ATOM 689 OD1 ASN A 47 -3.910 6.474 -4.543 1.00 2.87 O ATOM 690 ND2 ASN A 47 -4.222 4.572 -5.672 1.00 1.47 N ATOM 0 H ASN A 47 -4.790 4.198 -0.911 1.00 0.18 H new ATOM 0 HA ASN A 47 -4.800 2.648 -3.432 1.00 0.22 H new ATOM 0 HB2 ASN A 47 -6.168 4.516 -3.731 1.00 0.56 H new ATOM 0 HB3 ASN A 47 -5.237 5.516 -2.634 1.00 0.56 H new ATOM 0 HD21 ASN A 47 -3.694 4.918 -6.473 1.00 1.47 H new ATOM 0 HD22 ASN A 47 -4.626 3.636 -5.693 1.00 1.47 H new ATOM 697 N VAL A 48 -2.330 3.023 -3.862 1.00 0.32 N ATOM 698 CA VAL A 48 -0.933 3.287 -4.148 1.00 0.36 C ATOM 699 C VAL A 48 -0.741 3.336 -5.660 1.00 0.26 C ATOM 700 O VAL A 48 -1.298 2.519 -6.398 1.00 0.23 O ATOM 701 CB VAL A 48 -0.013 2.316 -3.386 1.00 0.44 C ATOM 702 CG1 VAL A 48 -0.278 0.851 -3.727 1.00 0.43 C ATOM 703 CG2 VAL A 48 1.466 2.637 -3.627 1.00 0.46 C ATOM 0 H VAL A 48 -2.763 2.337 -4.481 1.00 0.32 H new ATOM 0 HA VAL A 48 -0.633 4.265 -3.773 1.00 0.36 H new ATOM 0 HB VAL A 48 -0.247 2.459 -2.331 1.00 0.44 H new ATOM 0 HG11 VAL A 48 0.402 0.216 -3.158 1.00 0.43 H new ATOM 0 HG12 VAL A 48 -1.308 0.599 -3.473 1.00 0.43 H new ATOM 0 HG13 VAL A 48 -0.117 0.691 -4.793 1.00 0.43 H new ATOM 0 HG21 VAL A 48 2.086 1.932 -3.074 1.00 0.46 H new ATOM 0 HG22 VAL A 48 1.687 2.557 -4.691 1.00 0.46 H new ATOM 0 HG23 VAL A 48 1.678 3.651 -3.287 1.00 0.46 H new ATOM 713 N ILE A 49 0.001 4.353 -6.100 1.00 0.25 N ATOM 714 CA ILE A 49 0.333 4.634 -7.479 1.00 0.21 C ATOM 715 C ILE A 49 1.781 4.200 -7.668 1.00 0.20 C ATOM 716 O ILE A 49 2.667 4.722 -6.987 1.00 0.28 O ATOM 717 CB ILE A 49 0.117 6.125 -7.807 1.00 0.31 C ATOM 718 CG1 ILE A 49 -1.188 6.641 -7.169 1.00 0.62 C ATOM 719 CG2 ILE A 49 0.110 6.296 -9.335 1.00 0.46 C ATOM 720 CD1 ILE A 49 -1.609 8.024 -7.671 1.00 0.75 C ATOM 0 H ILE A 49 0.405 5.036 -5.459 1.00 0.25 H new ATOM 0 HA ILE A 49 -0.315 4.090 -8.167 1.00 0.21 H new ATOM 0 HB ILE A 49 0.929 6.720 -7.388 1.00 0.31 H new ATOM 0 HG12 ILE A 49 -1.989 5.930 -7.373 1.00 0.62 H new ATOM 0 HG13 ILE A 49 -1.064 6.679 -6.087 1.00 0.62 H new ATOM 0 HG21 ILE A 49 -0.042 7.347 -9.583 1.00 0.46 H new ATOM 0 HG22 ILE A 49 1.064 5.961 -9.743 1.00 0.46 H new ATOM 0 HG23 ILE A 49 -0.697 5.702 -9.764 1.00 0.46 H new ATOM 0 HD11 ILE A 49 -2.535 8.323 -7.180 1.00 0.75 H new ATOM 0 HD12 ILE A 49 -0.827 8.748 -7.443 1.00 0.75 H new ATOM 0 HD13 ILE A 49 -1.766 7.988 -8.749 1.00 0.75 H new ATOM 732 N TYR A 50 2.010 3.223 -8.547 1.00 0.17 N ATOM 733 CA TYR A 50 3.339 2.697 -8.825 1.00 0.17 C ATOM 734 C TYR A 50 3.453 2.313 -10.291 1.00 0.18 C ATOM 735 O TYR A 50 2.455 2.292 -11.017 1.00 0.22 O ATOM 736 CB TYR A 50 3.655 1.479 -7.937 1.00 0.20 C ATOM 737 CG TYR A 50 2.607 0.375 -7.983 1.00 0.26 C ATOM 738 CD1 TYR A 50 2.363 -0.324 -9.184 1.00 1.81 C ATOM 739 CD2 TYR A 50 1.907 0.005 -6.821 1.00 1.61 C ATOM 740 CE1 TYR A 50 1.366 -1.307 -9.247 1.00 1.90 C ATOM 741 CE2 TYR A 50 0.989 -1.063 -6.860 1.00 1.54 C ATOM 742 CZ TYR A 50 0.706 -1.704 -8.077 1.00 0.43 C ATOM 743 OH TYR A 50 -0.024 -2.855 -8.087 1.00 0.57 O ATOM 0 H TYR A 50 1.271 2.774 -9.088 1.00 0.17 H new ATOM 0 HA TYR A 50 4.064 3.479 -8.599 1.00 0.17 H new ATOM 0 HB2 TYR A 50 4.616 1.063 -8.241 1.00 0.20 H new ATOM 0 HB3 TYR A 50 3.765 1.816 -6.906 1.00 0.20 H new ATOM 0 HD1 TYR A 50 2.950 -0.100 -10.063 1.00 1.81 H new ATOM 0 HD2 TYR A 50 2.073 0.540 -5.898 1.00 1.61 H new ATOM 0 HE1 TYR A 50 1.108 -1.757 -10.194 1.00 1.90 H new ATOM 0 HE2 TYR A 50 0.502 -1.389 -5.953 1.00 1.54 H new ATOM 0 HH TYR A 50 -0.269 -3.095 -7.169 1.00 0.57 H new ATOM 753 N ASP A 51 4.676 1.951 -10.685 1.00 0.16 N ATOM 754 CA ASP A 51 5.022 1.561 -12.031 1.00 0.19 C ATOM 755 C ASP A 51 5.351 0.059 -12.107 1.00 0.24 C ATOM 756 O ASP A 51 6.274 -0.384 -11.419 1.00 0.25 O ATOM 757 CB ASP A 51 6.213 2.413 -12.452 1.00 0.30 C ATOM 758 CG ASP A 51 6.446 2.246 -13.942 1.00 0.39 C ATOM 759 OD1 ASP A 51 6.700 1.084 -14.324 1.00 1.12 O ATOM 760 OD2 ASP A 51 6.314 3.253 -14.667 1.00 1.49 O ATOM 0 H ASP A 51 5.471 1.924 -10.046 1.00 0.16 H new ATOM 0 HA ASP A 51 4.182 1.724 -12.706 1.00 0.19 H new ATOM 0 HB2 ASP A 51 6.027 3.461 -12.216 1.00 0.30 H new ATOM 0 HB3 ASP A 51 7.103 2.115 -11.897 1.00 0.30 H new ATOM 765 N PRO A 52 4.657 -0.725 -12.957 1.00 0.37 N ATOM 766 CA PRO A 52 4.873 -2.158 -13.132 1.00 0.52 C ATOM 767 C PRO A 52 6.228 -2.523 -13.747 1.00 0.62 C ATOM 768 O PRO A 52 6.481 -3.704 -13.976 1.00 0.80 O ATOM 769 CB PRO A 52 3.703 -2.644 -13.993 1.00 0.77 C ATOM 770 CG PRO A 52 3.364 -1.419 -14.837 1.00 0.74 C ATOM 771 CD PRO A 52 3.639 -0.259 -13.884 1.00 0.47 C ATOM 0 HA PRO A 52 4.905 -2.649 -12.160 1.00 0.52 H new ATOM 0 HB2 PRO A 52 3.985 -3.495 -14.613 1.00 0.77 H new ATOM 0 HB3 PRO A 52 2.857 -2.960 -13.383 1.00 0.77 H new ATOM 0 HG2 PRO A 52 3.983 -1.362 -15.732 1.00 0.74 H new ATOM 0 HG3 PRO A 52 2.326 -1.432 -15.168 1.00 0.74 H new ATOM 0 HD2 PRO A 52 3.983 0.619 -14.430 1.00 0.47 H new ATOM 0 HD3 PRO A 52 2.733 0.031 -13.353 1.00 0.47 H new ATOM 779 N ALA A 53 7.110 -1.554 -14.001 1.00 0.59 N ATOM 780 CA ALA A 53 8.443 -1.836 -14.521 1.00 0.75 C ATOM 781 C ALA A 53 9.296 -2.396 -13.387 1.00 0.66 C ATOM 782 O ALA A 53 10.014 -3.380 -13.555 1.00 0.86 O ATOM 783 CB ALA A 53 9.066 -0.562 -15.099 1.00 0.87 C ATOM 0 H ALA A 53 6.920 -0.563 -13.853 1.00 0.59 H new ATOM 0 HA ALA A 53 8.385 -2.569 -15.326 1.00 0.75 H new ATOM 0 HB1 ALA A 53 10.061 -0.786 -15.484 1.00 0.87 H new ATOM 0 HB2 ALA A 53 8.440 -0.186 -15.908 1.00 0.87 H new ATOM 0 HB3 ALA A 53 9.141 0.193 -14.317 1.00 0.87 H new ATOM 789 N GLU A 54 9.188 -1.743 -12.231 1.00 0.43 N ATOM 790 CA GLU A 54 9.866 -2.088 -10.995 1.00 0.37 C ATOM 791 C GLU A 54 8.907 -2.820 -10.046 1.00 0.27 C ATOM 792 O GLU A 54 9.312 -3.719 -9.311 1.00 0.39 O ATOM 793 CB GLU A 54 10.352 -0.776 -10.366 1.00 0.43 C ATOM 794 CG GLU A 54 11.500 -0.139 -11.160 1.00 0.58 C ATOM 795 CD GLU A 54 11.970 1.149 -10.497 1.00 2.00 C ATOM 796 OE1 GLU A 54 11.293 2.176 -10.711 1.00 3.26 O ATOM 797 OE2 GLU A 54 12.993 1.084 -9.783 1.00 2.81 O ATOM 0 H GLU A 54 8.595 -0.919 -12.132 1.00 0.43 H new ATOM 0 HA GLU A 54 10.706 -2.756 -11.186 1.00 0.37 H new ATOM 0 HB2 GLU A 54 9.520 -0.074 -10.308 1.00 0.43 H new ATOM 0 HB3 GLU A 54 10.681 -0.966 -9.344 1.00 0.43 H new ATOM 0 HG2 GLU A 54 12.331 -0.840 -11.231 1.00 0.58 H new ATOM 0 HG3 GLU A 54 11.171 0.070 -12.178 1.00 0.58 H new ATOM 804 N THR A 55 7.641 -2.393 -10.049 1.00 0.22 N ATOM 805 CA THR A 55 6.730 -2.458 -8.919 1.00 0.20 C ATOM 806 C THR A 55 5.294 -2.862 -9.166 1.00 0.31 C ATOM 807 O THR A 55 4.577 -2.264 -9.959 1.00 0.56 O ATOM 808 CB THR A 55 6.825 -1.151 -8.163 1.00 0.31 C ATOM 809 OG1 THR A 55 8.155 -1.154 -7.710 1.00 0.49 O ATOM 810 CG2 THR A 55 6.005 -1.127 -6.899 1.00 0.42 C ATOM 0 H THR A 55 7.212 -1.977 -10.876 1.00 0.22 H new ATOM 0 HA THR A 55 7.075 -3.310 -8.333 1.00 0.20 H new ATOM 0 HB THR A 55 6.497 -0.331 -8.801 1.00 0.31 H new ATOM 0 HG1 THR A 55 8.385 -0.266 -7.364 1.00 0.49 H new ATOM 0 HG21 THR A 55 6.121 -0.160 -6.409 1.00 0.42 H new ATOM 0 HG22 THR A 55 4.955 -1.287 -7.143 1.00 0.42 H new ATOM 0 HG23 THR A 55 6.346 -1.917 -6.229 1.00 0.42 H new ATOM 818 N GLY A 56 4.825 -3.803 -8.348 1.00 0.27 N ATOM 819 CA GLY A 56 3.421 -4.069 -8.220 1.00 0.53 C ATOM 820 C GLY A 56 3.174 -4.880 -6.962 1.00 0.37 C ATOM 821 O GLY A 56 4.079 -5.102 -6.153 1.00 0.26 O ATOM 0 H GLY A 56 5.418 -4.393 -7.764 1.00 0.27 H new ATOM 0 HA2 GLY A 56 2.865 -3.133 -8.177 1.00 0.53 H new ATOM 0 HA3 GLY A 56 3.062 -4.614 -9.093 1.00 0.53 H new ATOM 825 N THR A 57 1.928 -5.326 -6.842 1.00 0.41 N ATOM 826 CA THR A 57 1.380 -6.175 -5.798 1.00 0.35 C ATOM 827 C THR A 57 2.401 -7.211 -5.300 1.00 0.28 C ATOM 828 O THR A 57 2.573 -7.353 -4.095 1.00 0.26 O ATOM 829 CB THR A 57 0.005 -6.715 -6.245 1.00 0.43 C ATOM 830 OG1 THR A 57 -0.420 -7.784 -5.435 1.00 0.61 O ATOM 831 CG2 THR A 57 -0.096 -7.113 -7.724 1.00 0.47 C ATOM 0 H THR A 57 1.218 -5.080 -7.532 1.00 0.41 H new ATOM 0 HA THR A 57 1.182 -5.596 -4.896 1.00 0.35 H new ATOM 0 HB THR A 57 -0.662 -5.862 -6.120 1.00 0.43 H new ATOM 0 HG1 THR A 57 -1.294 -8.101 -5.744 1.00 0.61 H new ATOM 0 HG21 THR A 57 -1.101 -7.479 -7.935 1.00 0.47 H new ATOM 0 HG22 THR A 57 0.113 -6.245 -8.349 1.00 0.47 H new ATOM 0 HG23 THR A 57 0.629 -7.898 -7.940 1.00 0.47 H new ATOM 839 N ALA A 58 3.140 -7.865 -6.204 1.00 0.30 N ATOM 840 CA ALA A 58 4.240 -8.760 -5.853 1.00 0.28 C ATOM 841 C ALA A 58 5.178 -8.178 -4.784 1.00 0.22 C ATOM 842 O ALA A 58 5.394 -8.789 -3.740 1.00 0.26 O ATOM 843 CB ALA A 58 5.042 -9.095 -7.118 1.00 0.32 C ATOM 0 H ALA A 58 2.986 -7.784 -7.209 1.00 0.30 H new ATOM 0 HA ALA A 58 3.798 -9.659 -5.424 1.00 0.28 H new ATOM 0 HB1 ALA A 58 5.864 -9.763 -6.861 1.00 0.32 H new ATOM 0 HB2 ALA A 58 4.391 -9.583 -7.843 1.00 0.32 H new ATOM 0 HB3 ALA A 58 5.441 -8.177 -7.549 1.00 0.32 H new ATOM 849 N ALA A 59 5.776 -7.019 -5.069 1.00 0.19 N ATOM 850 CA ALA A 59 6.749 -6.389 -4.187 1.00 0.21 C ATOM 851 C ALA A 59 6.022 -5.807 -2.988 1.00 0.23 C ATOM 852 O ALA A 59 6.519 -5.826 -1.860 1.00 0.26 O ATOM 853 CB ALA A 59 7.520 -5.310 -4.954 1.00 0.24 C ATOM 0 H ALA A 59 5.595 -6.492 -5.923 1.00 0.19 H new ATOM 0 HA ALA A 59 7.471 -7.124 -3.832 1.00 0.21 H new ATOM 0 HB1 ALA A 59 8.247 -4.841 -4.291 1.00 0.24 H new ATOM 0 HB2 ALA A 59 8.039 -5.764 -5.798 1.00 0.24 H new ATOM 0 HB3 ALA A 59 6.823 -4.556 -5.320 1.00 0.24 H new ATOM 859 N ILE A 60 4.839 -5.257 -3.266 1.00 0.23 N ATOM 860 CA ILE A 60 4.066 -4.546 -2.286 1.00 0.23 C ATOM 861 C ILE A 60 3.723 -5.507 -1.153 1.00 0.22 C ATOM 862 O ILE A 60 4.158 -5.262 -0.036 1.00 0.28 O ATOM 863 CB ILE A 60 2.887 -3.839 -2.987 1.00 0.29 C ATOM 864 CG1 ILE A 60 3.273 -2.402 -3.365 1.00 0.51 C ATOM 865 CG2 ILE A 60 1.618 -3.769 -2.142 1.00 0.25 C ATOM 866 CD1 ILE A 60 4.172 -2.289 -4.587 1.00 1.24 C ATOM 0 H ILE A 60 4.401 -5.301 -4.186 1.00 0.23 H new ATOM 0 HA ILE A 60 4.614 -3.735 -1.807 1.00 0.23 H new ATOM 0 HB ILE A 60 2.674 -4.445 -3.868 1.00 0.29 H new ATOM 0 HG12 ILE A 60 2.362 -1.831 -3.546 1.00 0.51 H new ATOM 0 HG13 ILE A 60 3.776 -1.939 -2.516 1.00 0.51 H new ATOM 0 HG21 ILE A 60 0.835 -3.258 -2.703 1.00 0.25 H new ATOM 0 HG22 ILE A 60 1.289 -4.778 -1.896 1.00 0.25 H new ATOM 0 HG23 ILE A 60 1.823 -3.220 -1.223 1.00 0.25 H new ATOM 0 HD11 ILE A 60 4.393 -1.239 -4.780 1.00 1.24 H new ATOM 0 HD12 ILE A 60 5.102 -2.829 -4.406 1.00 1.24 H new ATOM 0 HD13 ILE A 60 3.666 -2.718 -5.452 1.00 1.24 H new ATOM 878 N GLN A 61 3.018 -6.612 -1.426 1.00 0.22 N ATOM 879 CA GLN A 61 2.607 -7.579 -0.406 1.00 0.24 C ATOM 880 C GLN A 61 3.782 -7.926 0.514 1.00 0.20 C ATOM 881 O GLN A 61 3.675 -7.822 1.734 1.00 0.20 O ATOM 882 CB GLN A 61 2.072 -8.863 -1.064 1.00 0.32 C ATOM 883 CG GLN A 61 0.550 -9.056 -1.002 1.00 0.35 C ATOM 884 CD GLN A 61 -0.241 -8.386 -2.119 1.00 0.41 C ATOM 885 OE1 GLN A 61 0.068 -7.137 -2.437 1.00 0.87 O flip ATOM 886 NE2 GLN A 61 -1.140 -8.991 -2.692 1.00 0.41 N flip ATOM 0 H GLN A 61 2.716 -6.860 -2.368 1.00 0.22 H new ATOM 0 HA GLN A 61 1.814 -7.125 0.188 1.00 0.24 H new ATOM 0 HB2 GLN A 61 2.379 -8.869 -2.110 1.00 0.32 H new ATOM 0 HB3 GLN A 61 2.549 -9.720 -0.588 1.00 0.32 H new ATOM 0 HG2 GLN A 61 0.336 -10.125 -1.019 1.00 0.35 H new ATOM 0 HG3 GLN A 61 0.191 -8.674 -0.046 1.00 0.35 H new ATOM 0 HE21 GLN A 61 -1.357 -9.952 -2.428 1.00 0.41 H new ATOM 0 HE22 GLN A 61 -1.671 -8.534 -3.433 1.00 0.41 H new ATOM 895 N GLU A 62 4.902 -8.314 -0.099 1.00 0.19 N ATOM 896 CA GLU A 62 6.164 -8.583 0.576 1.00 0.22 C ATOM 897 C GLU A 62 6.499 -7.536 1.633 1.00 0.23 C ATOM 898 O GLU A 62 6.728 -7.856 2.800 1.00 0.28 O ATOM 899 CB GLU A 62 7.273 -8.693 -0.492 1.00 0.26 C ATOM 900 CG GLU A 62 8.226 -9.875 -0.300 1.00 0.40 C ATOM 901 CD GLU A 62 9.309 -9.551 0.722 1.00 1.27 C ATOM 902 OE1 GLU A 62 10.001 -8.533 0.496 1.00 2.55 O ATOM 903 OE2 GLU A 62 9.438 -10.292 1.716 1.00 1.76 O ATOM 0 H GLU A 62 4.953 -8.452 -1.108 1.00 0.19 H new ATOM 0 HA GLU A 62 6.080 -9.524 1.120 1.00 0.22 H new ATOM 0 HB2 GLU A 62 6.807 -8.775 -1.474 1.00 0.26 H new ATOM 0 HB3 GLU A 62 7.854 -7.771 -0.490 1.00 0.26 H new ATOM 0 HG2 GLU A 62 7.663 -10.749 0.028 1.00 0.40 H new ATOM 0 HG3 GLU A 62 8.688 -10.132 -1.254 1.00 0.40 H new ATOM 910 N LYS A 63 6.525 -6.266 1.238 1.00 0.22 N ATOM 911 CA LYS A 63 6.798 -5.218 2.191 1.00 0.25 C ATOM 912 C LYS A 63 5.645 -5.046 3.171 1.00 0.25 C ATOM 913 O LYS A 63 5.906 -4.916 4.364 1.00 0.28 O ATOM 914 CB LYS A 63 7.195 -3.937 1.461 1.00 0.27 C ATOM 915 CG LYS A 63 8.676 -3.595 1.684 1.00 0.36 C ATOM 916 CD LYS A 63 9.643 -4.630 1.072 1.00 0.43 C ATOM 917 CE LYS A 63 10.303 -5.573 2.098 1.00 0.88 C ATOM 918 NZ LYS A 63 11.235 -6.519 1.456 1.00 1.76 N ATOM 0 H LYS A 63 6.363 -5.951 0.282 1.00 0.22 H new ATOM 0 HA LYS A 63 7.652 -5.499 2.807 1.00 0.25 H new ATOM 0 HB2 LYS A 63 7.004 -4.052 0.394 1.00 0.27 H new ATOM 0 HB3 LYS A 63 6.574 -3.112 1.809 1.00 0.27 H new ATOM 0 HG2 LYS A 63 8.884 -2.616 1.253 1.00 0.36 H new ATOM 0 HG3 LYS A 63 8.867 -3.519 2.755 1.00 0.36 H new ATOM 0 HD2 LYS A 63 9.099 -5.230 0.343 1.00 0.43 H new ATOM 0 HD3 LYS A 63 10.425 -4.100 0.528 1.00 0.43 H new ATOM 0 HE2 LYS A 63 10.839 -4.983 2.841 1.00 0.88 H new ATOM 0 HE3 LYS A 63 9.531 -6.129 2.630 1.00 0.88 H new ATOM 0 HZ1 LYS A 63 11.745 -7.054 2.187 1.00 1.76 H new ATOM 0 HZ2 LYS A 63 10.701 -7.178 0.854 1.00 1.76 H new ATOM 0 HZ3 LYS A 63 11.917 -5.993 0.873 1.00 1.76 H new ATOM 932 N ILE A 64 4.393 -5.061 2.708 1.00 0.25 N ATOM 933 CA ILE A 64 3.244 -4.859 3.562 1.00 0.27 C ATOM 934 C ILE A 64 3.310 -5.825 4.759 1.00 0.25 C ATOM 935 O ILE A 64 3.139 -5.408 5.908 1.00 0.29 O ATOM 936 CB ILE A 64 1.930 -5.038 2.785 1.00 0.26 C ATOM 937 CG1 ILE A 64 1.677 -4.005 1.684 1.00 0.35 C ATOM 938 CG2 ILE A 64 0.775 -4.992 3.792 1.00 0.27 C ATOM 939 CD1 ILE A 64 1.623 -2.599 2.246 1.00 0.46 C ATOM 0 H ILE A 64 4.158 -5.215 1.727 1.00 0.25 H new ATOM 0 HA ILE A 64 3.264 -3.834 3.932 1.00 0.27 H new ATOM 0 HB ILE A 64 2.004 -5.995 2.269 1.00 0.26 H new ATOM 0 HG12 ILE A 64 2.466 -4.069 0.935 1.00 0.35 H new ATOM 0 HG13 ILE A 64 0.739 -4.233 1.178 1.00 0.35 H new ATOM 0 HG21 ILE A 64 -0.171 -5.117 3.266 1.00 0.27 H new ATOM 0 HG22 ILE A 64 0.894 -5.795 4.520 1.00 0.27 H new ATOM 0 HG23 ILE A 64 0.780 -4.032 4.307 1.00 0.27 H new ATOM 0 HD11 ILE A 64 1.442 -1.891 1.438 1.00 0.46 H new ATOM 0 HD12 ILE A 64 0.817 -2.530 2.976 1.00 0.46 H new ATOM 0 HD13 ILE A 64 2.571 -2.364 2.729 1.00 0.46 H new ATOM 951 N GLU A 65 3.608 -7.104 4.495 1.00 0.21 N ATOM 952 CA GLU A 65 3.808 -8.084 5.552 1.00 0.23 C ATOM 953 C GLU A 65 4.814 -7.558 6.583 1.00 0.28 C ATOM 954 O GLU A 65 4.548 -7.555 7.783 1.00 0.37 O ATOM 955 CB GLU A 65 4.276 -9.402 4.923 1.00 0.20 C ATOM 956 CG GLU A 65 3.099 -10.231 4.389 1.00 0.20 C ATOM 957 CD GLU A 65 2.619 -11.247 5.421 1.00 0.28 C ATOM 958 OE1 GLU A 65 3.264 -12.315 5.496 1.00 1.61 O ATOM 959 OE2 GLU A 65 1.631 -10.936 6.120 1.00 1.52 O ATOM 0 H GLU A 65 3.715 -7.478 3.552 1.00 0.21 H new ATOM 0 HA GLU A 65 2.871 -8.263 6.080 1.00 0.23 H new ATOM 0 HB2 GLU A 65 4.969 -9.190 4.109 1.00 0.20 H new ATOM 0 HB3 GLU A 65 4.823 -9.984 5.665 1.00 0.20 H new ATOM 0 HG2 GLU A 65 2.277 -9.567 4.120 1.00 0.20 H new ATOM 0 HG3 GLU A 65 3.401 -10.750 3.479 1.00 0.20 H new ATOM 966 N LYS A 66 5.973 -7.079 6.126 1.00 0.25 N ATOM 967 CA LYS A 66 7.053 -6.661 6.994 1.00 0.26 C ATOM 968 C LYS A 66 6.736 -5.367 7.736 1.00 0.27 C ATOM 969 O LYS A 66 7.195 -5.176 8.860 1.00 0.33 O ATOM 970 CB LYS A 66 8.328 -6.517 6.167 1.00 0.29 C ATOM 971 CG LYS A 66 9.482 -7.067 7.004 1.00 0.51 C ATOM 972 CD LYS A 66 10.840 -6.978 6.303 1.00 1.46 C ATOM 973 CE LYS A 66 11.665 -8.202 6.729 1.00 2.17 C ATOM 974 NZ LYS A 66 13.122 -7.962 6.711 1.00 3.55 N ATOM 0 H LYS A 66 6.181 -6.973 5.133 1.00 0.25 H new ATOM 0 HA LYS A 66 7.192 -7.425 7.759 1.00 0.26 H new ATOM 0 HB2 LYS A 66 8.240 -7.064 5.228 1.00 0.29 H new ATOM 0 HB3 LYS A 66 8.503 -5.472 5.912 1.00 0.29 H new ATOM 0 HG2 LYS A 66 9.531 -6.520 7.945 1.00 0.51 H new ATOM 0 HG3 LYS A 66 9.277 -8.109 7.251 1.00 0.51 H new ATOM 0 HD2 LYS A 66 10.712 -6.961 5.221 1.00 1.46 H new ATOM 0 HD3 LYS A 66 11.353 -6.056 6.578 1.00 1.46 H new ATOM 0 HE2 LYS A 66 11.366 -8.501 7.734 1.00 2.17 H new ATOM 0 HE3 LYS A 66 11.433 -9.036 6.066 1.00 2.17 H new ATOM 0 HZ1 LYS A 66 13.620 -8.825 7.008 1.00 3.55 H new ATOM 0 HZ2 LYS A 66 13.420 -7.705 5.748 1.00 3.55 H new ATOM 0 HZ3 LYS A 66 13.354 -7.187 7.364 1.00 3.55 H new ATOM 988 N LEU A 67 5.950 -4.484 7.116 1.00 0.26 N ATOM 989 CA LEU A 67 5.360 -3.345 7.789 1.00 0.30 C ATOM 990 C LEU A 67 4.557 -3.797 9.017 1.00 0.32 C ATOM 991 O LEU A 67 4.346 -2.998 9.927 1.00 0.38 O ATOM 992 CB LEU A 67 4.504 -2.557 6.781 1.00 0.30 C ATOM 993 CG LEU A 67 5.255 -1.465 6.005 1.00 0.35 C ATOM 994 CD1 LEU A 67 5.759 -0.373 6.948 1.00 0.90 C ATOM 995 CD2 LEU A 67 6.403 -1.965 5.124 1.00 0.61 C ATOM 0 H LEU A 67 5.709 -4.547 6.127 1.00 0.26 H new ATOM 0 HA LEU A 67 6.142 -2.683 8.161 1.00 0.30 H new ATOM 0 HB2 LEU A 67 4.073 -3.258 6.066 1.00 0.30 H new ATOM 0 HB3 LEU A 67 3.673 -2.096 7.315 1.00 0.30 H new ATOM 0 HG LEU A 67 4.513 -1.059 5.318 1.00 0.35 H new ATOM 0 HD11 LEU A 67 6.287 0.388 6.374 1.00 0.90 H new ATOM 0 HD12 LEU A 67 4.913 0.083 7.462 1.00 0.90 H new ATOM 0 HD13 LEU A 67 6.437 -0.810 7.681 1.00 0.90 H new ATOM 0 HD21 LEU A 67 6.869 -1.119 4.619 1.00 0.61 H new ATOM 0 HD22 LEU A 67 7.144 -2.470 5.744 1.00 0.61 H new ATOM 0 HD23 LEU A 67 6.015 -2.662 4.381 1.00 0.61 H new ATOM 1007 N GLY A 68 4.130 -5.066 9.058 1.00 0.31 N ATOM 1008 CA GLY A 68 3.456 -5.671 10.192 1.00 0.36 C ATOM 1009 C GLY A 68 1.947 -5.645 9.991 1.00 0.40 C ATOM 1010 O GLY A 68 1.203 -5.610 10.969 1.00 0.46 O ATOM 0 H GLY A 68 4.252 -5.710 8.276 1.00 0.31 H new ATOM 0 HA2 GLY A 68 3.794 -6.699 10.317 1.00 0.36 H new ATOM 0 HA3 GLY A 68 3.717 -5.136 11.105 1.00 0.36 H new ATOM 1014 N TYR A 69 1.495 -5.636 8.731 1.00 0.40 N ATOM 1015 CA TYR A 69 0.073 -5.582 8.404 1.00 0.47 C ATOM 1016 C TYR A 69 -0.220 -6.523 7.243 1.00 0.43 C ATOM 1017 O TYR A 69 0.704 -6.950 6.558 1.00 0.38 O ATOM 1018 CB TYR A 69 -0.329 -4.148 8.051 1.00 0.50 C ATOM 1019 CG TYR A 69 -0.106 -3.157 9.174 1.00 0.51 C ATOM 1020 CD1 TYR A 69 1.180 -2.637 9.392 1.00 1.68 C ATOM 1021 CD2 TYR A 69 -1.178 -2.711 9.964 1.00 1.62 C ATOM 1022 CE1 TYR A 69 1.387 -1.634 10.348 1.00 1.71 C ATOM 1023 CE2 TYR A 69 -0.978 -1.686 10.906 1.00 1.64 C ATOM 1024 CZ TYR A 69 0.302 -1.140 11.091 1.00 0.66 C ATOM 1025 OH TYR A 69 0.477 -0.092 11.946 1.00 0.77 O ATOM 0 H TYR A 69 2.106 -5.666 7.915 1.00 0.40 H new ATOM 0 HA TYR A 69 -0.510 -5.899 9.269 1.00 0.47 H new ATOM 0 HB2 TYR A 69 0.238 -3.826 7.177 1.00 0.50 H new ATOM 0 HB3 TYR A 69 -1.382 -4.134 7.771 1.00 0.50 H new ATOM 0 HD1 TYR A 69 2.015 -3.013 8.819 1.00 1.68 H new ATOM 0 HD2 TYR A 69 -2.156 -3.155 9.848 1.00 1.62 H new ATOM 0 HE1 TYR A 69 2.379 -1.241 10.513 1.00 1.71 H new ATOM 0 HE2 TYR A 69 -1.810 -1.318 11.488 1.00 1.64 H new ATOM 0 HH TYR A 69 -0.376 0.123 12.379 1.00 0.77 H new ATOM 1035 N HIS A 70 -1.498 -6.837 7.015 1.00 0.50 N ATOM 1036 CA HIS A 70 -1.911 -7.736 5.953 1.00 0.48 C ATOM 1037 C HIS A 70 -2.763 -6.933 4.975 1.00 0.35 C ATOM 1038 O HIS A 70 -3.791 -6.385 5.370 1.00 0.42 O ATOM 1039 CB HIS A 70 -2.679 -8.958 6.493 1.00 0.82 C ATOM 1040 CG HIS A 70 -2.606 -9.270 7.972 1.00 2.08 C ATOM 1041 ND1 HIS A 70 -2.343 -10.511 8.511 1.00 3.47 N ATOM 1042 CD2 HIS A 70 -3.092 -8.492 8.989 1.00 3.01 C ATOM 1043 CE1 HIS A 70 -2.650 -10.464 9.820 1.00 4.68 C ATOM 1044 NE2 HIS A 70 -3.116 -9.252 10.158 1.00 4.38 N ATOM 0 H HIS A 70 -2.272 -6.470 7.568 1.00 0.50 H new ATOM 0 HA HIS A 70 -1.031 -8.138 5.451 1.00 0.48 H new ATOM 0 HB2 HIS A 70 -3.730 -8.828 6.235 1.00 0.82 H new ATOM 0 HB3 HIS A 70 -2.324 -9.836 5.953 1.00 0.82 H new ATOM 0 HD2 HIS A 70 -3.404 -7.462 8.900 1.00 3.01 H new ATOM 0 HE1 HIS A 70 -2.537 -11.290 10.506 1.00 4.68 H new ATOM 0 HE2 HIS A 70 -3.425 -8.948 11.082 1.00 4.38 H new ATOM 1052 N VAL A 71 -2.344 -6.849 3.713 1.00 0.28 N ATOM 1053 CA VAL A 71 -3.175 -6.287 2.652 1.00 0.24 C ATOM 1054 C VAL A 71 -4.085 -7.380 2.090 1.00 0.35 C ATOM 1055 O VAL A 71 -3.718 -8.554 2.109 1.00 0.60 O ATOM 1056 CB VAL A 71 -2.303 -5.627 1.572 1.00 0.38 C ATOM 1057 CG1 VAL A 71 -1.513 -6.635 0.733 1.00 0.59 C ATOM 1058 CG2 VAL A 71 -3.113 -4.705 0.664 1.00 0.51 C ATOM 0 H VAL A 71 -1.426 -7.166 3.400 1.00 0.28 H new ATOM 0 HA VAL A 71 -3.811 -5.499 3.056 1.00 0.24 H new ATOM 0 HB VAL A 71 -1.578 -5.025 2.120 1.00 0.38 H new ATOM 0 HG11 VAL A 71 -0.919 -6.103 -0.010 1.00 0.59 H new ATOM 0 HG12 VAL A 71 -0.853 -7.210 1.382 1.00 0.59 H new ATOM 0 HG13 VAL A 71 -2.205 -7.310 0.229 1.00 0.59 H new ATOM 0 HG21 VAL A 71 -2.456 -4.261 -0.083 1.00 0.51 H new ATOM 0 HG22 VAL A 71 -3.894 -5.279 0.165 1.00 0.51 H new ATOM 0 HG23 VAL A 71 -3.569 -3.915 1.261 1.00 0.51 H new ATOM 1068 N VAL A 72 -5.266 -7.003 1.596 1.00 0.31 N ATOM 1069 CA VAL A 72 -6.240 -7.912 1.013 1.00 0.53 C ATOM 1070 C VAL A 72 -6.803 -7.282 -0.261 1.00 0.92 C ATOM 1071 O VAL A 72 -7.433 -6.227 -0.198 1.00 1.58 O ATOM 1072 CB VAL A 72 -7.348 -8.249 2.030 1.00 0.86 C ATOM 1073 CG1 VAL A 72 -6.982 -9.522 2.785 1.00 0.90 C ATOM 1074 CG2 VAL A 72 -7.602 -7.154 3.075 1.00 1.42 C ATOM 0 H VAL A 72 -5.574 -6.031 1.593 1.00 0.31 H new ATOM 0 HA VAL A 72 -5.759 -8.855 0.751 1.00 0.53 H new ATOM 0 HB VAL A 72 -8.257 -8.360 1.439 1.00 0.86 H new ATOM 0 HG11 VAL A 72 -7.767 -9.758 3.503 1.00 0.90 H new ATOM 0 HG12 VAL A 72 -6.877 -10.346 2.079 1.00 0.90 H new ATOM 0 HG13 VAL A 72 -6.040 -9.374 3.313 1.00 0.90 H new ATOM 0 HG21 VAL A 72 -8.396 -7.473 3.750 1.00 1.42 H new ATOM 0 HG22 VAL A 72 -6.690 -6.977 3.645 1.00 1.42 H new ATOM 0 HG23 VAL A 72 -7.901 -6.234 2.573 1.00 1.42 H new