USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 472 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 57 THR OG1 : rot -67:sc= 1.5 USER MOD Set 1.2: A 61 GLN : amide:sc= 1.47 X(o=3,f=3.4) USER MOD Set 2.1: A 40 ASN : amide:sc= -0.0806 K(o=-0.081,f=-2.1!) USER MOD Set 2.2: A 43 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 5 GLN : amide:sc= -1.17 K(o=-1.2,f=0.68) USER MOD Set 3.2: A 35 THR OG1 : rot -70:sc=-0.00942 USER MOD Set 4.1: A 31 MET CE :methyl 161:sc= -0.0787 (180deg=-0.651) USER MOD Set 4.2: A 63 LYS NZ :NH3+ -135:sc= 0.111 (180deg=-0.0978) USER MOD Single : A 6 LYS NZ :NH3+ 151:sc= -0.117 (180deg=-0.932) USER MOD Single : A 10 MET CE :methyl 168:sc= -0.0592 (180deg=-0.242) USER MOD Single : A 11 GLN : amide:sc= -2.75! K(o=-2.8!,f=-0.046) 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+ 165:sc= 1.59 (180deg=1.47) USER MOD Single : A 38 ASN : amide:sc= 1.12 K(o=1.1,f=-0.11) USER MOD Single : A 45 THR OG1 : rot 180:sc=-0.00328 USER MOD Single : A 47 ASN : amide:sc= -0.46 K(o=-0.46,f=-2.2!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0.0357 USER MOD Single : A 55 THR OG1 : rot -166:sc= -0.739 USER MOD Single : A 66 LYS NZ :NH3+ 148:sc= 1.15 (180deg=0.957) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= -2.34 K(o=-2.3,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 65 N GLN A 5 2.412 3.818 -15.826 1.00 0.37 N ATOM 66 CA GLN A 5 2.193 3.472 -14.430 1.00 0.31 C ATOM 67 C GLN A 5 0.697 3.356 -14.162 1.00 0.29 C ATOM 68 O GLN A 5 -0.105 3.718 -15.023 1.00 0.34 O ATOM 69 CB GLN A 5 2.874 4.526 -13.549 1.00 0.29 C ATOM 70 CG GLN A 5 2.240 5.923 -13.646 1.00 0.23 C ATOM 71 CD GLN A 5 3.129 7.002 -13.035 1.00 0.44 C ATOM 72 OE1 GLN A 5 3.027 8.172 -13.386 1.00 0.67 O ATOM 73 NE2 GLN A 5 4.024 6.626 -12.126 1.00 0.70 N ATOM 0 HA GLN A 5 2.634 2.504 -14.192 1.00 0.31 H new ATOM 0 HB2 GLN A 5 2.841 4.194 -12.511 1.00 0.29 H new ATOM 0 HB3 GLN A 5 3.925 4.595 -13.829 1.00 0.29 H new ATOM 0 HG2 GLN A 5 2.049 6.162 -14.692 1.00 0.23 H new ATOM 0 HG3 GLN A 5 1.275 5.919 -13.138 1.00 0.23 H new ATOM 0 HE21 GLN A 5 4.090 5.646 -11.850 1.00 0.70 H new ATOM 0 HE22 GLN A 5 4.644 7.317 -11.705 1.00 0.70 H new ATOM 82 N LYS A 6 0.301 2.865 -12.982 1.00 0.27 N ATOM 83 CA LYS A 6 -1.107 2.792 -12.633 1.00 0.29 C ATOM 84 C LYS A 6 -1.295 2.840 -11.122 1.00 0.28 C ATOM 85 O LYS A 6 -0.376 2.549 -10.354 1.00 0.31 O ATOM 86 CB LYS A 6 -1.738 1.511 -13.211 1.00 0.41 C ATOM 87 CG LYS A 6 -3.115 1.820 -13.809 1.00 0.69 C ATOM 88 CD LYS A 6 -4.079 0.632 -13.920 1.00 1.15 C ATOM 89 CE LYS A 6 -3.583 -0.481 -14.852 1.00 2.77 C ATOM 90 NZ LYS A 6 -2.593 -1.354 -14.194 1.00 4.79 N ATOM 0 H LYS A 6 0.936 2.517 -12.264 1.00 0.27 H new ATOM 0 HA LYS A 6 -1.610 3.656 -13.067 1.00 0.29 H new ATOM 0 HB2 LYS A 6 -1.087 1.091 -13.978 1.00 0.41 H new ATOM 0 HB3 LYS A 6 -1.834 0.759 -12.428 1.00 0.41 H new ATOM 0 HG2 LYS A 6 -3.588 2.592 -13.202 1.00 0.69 H new ATOM 0 HG3 LYS A 6 -2.971 2.241 -14.804 1.00 0.69 H new ATOM 0 HD2 LYS A 6 -4.243 0.215 -12.926 1.00 1.15 H new ATOM 0 HD3 LYS A 6 -5.044 0.991 -14.279 1.00 1.15 H new ATOM 0 HE2 LYS A 6 -4.431 -1.080 -15.184 1.00 2.77 H new ATOM 0 HE3 LYS A 6 -3.139 -0.037 -15.743 1.00 2.77 H new ATOM 0 HZ1 LYS A 6 -2.644 -2.308 -14.605 1.00 4.79 H new ATOM 0 HZ2 LYS A 6 -1.639 -0.966 -14.337 1.00 4.79 H new ATOM 0 HZ3 LYS A 6 -2.797 -1.404 -13.175 1.00 4.79 H new ATOM 104 N GLU A 7 -2.527 3.150 -10.731 1.00 0.32 N ATOM 105 CA GLU A 7 -3.048 3.046 -9.387 1.00 0.41 C ATOM 106 C GLU A 7 -3.497 1.609 -9.116 1.00 0.51 C ATOM 107 O GLU A 7 -3.839 0.862 -10.037 1.00 0.96 O ATOM 108 CB GLU A 7 -4.204 4.042 -9.203 1.00 0.50 C ATOM 109 CG GLU A 7 -5.311 3.921 -10.263 1.00 0.71 C ATOM 110 CD GLU A 7 -5.122 4.876 -11.435 1.00 1.92 C ATOM 111 OE1 GLU A 7 -4.196 4.604 -12.230 1.00 3.71 O ATOM 112 OE2 GLU A 7 -5.896 5.852 -11.511 1.00 2.11 O ATOM 0 H GLU A 7 -3.224 3.501 -11.389 1.00 0.32 H new ATOM 0 HA GLU A 7 -2.269 3.296 -8.667 1.00 0.41 H new ATOM 0 HB2 GLU A 7 -4.643 3.895 -8.216 1.00 0.50 H new ATOM 0 HB3 GLU A 7 -3.803 5.055 -9.225 1.00 0.50 H new ATOM 0 HG2 GLU A 7 -5.338 2.897 -10.637 1.00 0.71 H new ATOM 0 HG3 GLU A 7 -6.276 4.115 -9.796 1.00 0.71 H new ATOM 119 N ILE A 8 -3.509 1.227 -7.840 1.00 0.27 N ATOM 120 CA ILE A 8 -4.216 0.080 -7.331 1.00 0.29 C ATOM 121 C ILE A 8 -4.910 0.578 -6.066 1.00 0.29 C ATOM 122 O ILE A 8 -4.336 1.403 -5.351 1.00 0.39 O ATOM 123 CB ILE A 8 -3.212 -1.064 -7.103 1.00 0.32 C ATOM 124 CG1 ILE A 8 -3.906 -2.425 -6.966 1.00 0.58 C ATOM 125 CG2 ILE A 8 -2.234 -0.799 -5.950 1.00 0.62 C ATOM 126 CD1 ILE A 8 -4.270 -2.733 -5.518 1.00 3.26 C ATOM 0 H ILE A 8 -3.004 1.735 -7.114 1.00 0.27 H new ATOM 0 HA ILE A 8 -4.964 -0.332 -8.008 1.00 0.29 H new ATOM 0 HB ILE A 8 -2.602 -1.101 -8.006 1.00 0.32 H new ATOM 0 HG12 ILE A 8 -4.808 -2.436 -7.578 1.00 0.58 H new ATOM 0 HG13 ILE A 8 -3.251 -3.207 -7.350 1.00 0.58 H new ATOM 0 HG21 ILE A 8 -1.556 -1.646 -5.846 1.00 0.62 H new ATOM 0 HG22 ILE A 8 -1.659 0.103 -6.161 1.00 0.62 H new ATOM 0 HG23 ILE A 8 -2.792 -0.665 -5.023 1.00 0.62 H new ATOM 0 HD11 ILE A 8 -4.759 -3.706 -5.465 1.00 3.26 H new ATOM 0 HD12 ILE A 8 -3.365 -2.749 -4.911 1.00 3.26 H new ATOM 0 HD13 ILE A 8 -4.946 -1.965 -5.142 1.00 3.26 H new ATOM 138 N ALA A 9 -6.128 0.100 -5.808 1.00 0.32 N ATOM 139 CA ALA A 9 -6.890 0.382 -4.600 1.00 0.35 C ATOM 140 C ALA A 9 -7.306 -0.950 -3.988 1.00 0.34 C ATOM 141 O ALA A 9 -7.782 -1.819 -4.716 1.00 0.36 O ATOM 142 CB ALA A 9 -8.102 1.253 -4.937 1.00 0.41 C ATOM 0 H ALA A 9 -6.623 -0.512 -6.456 1.00 0.32 H new ATOM 0 HA ALA A 9 -6.288 0.936 -3.880 1.00 0.35 H new ATOM 0 HB1 ALA A 9 -8.666 1.459 -4.027 1.00 0.41 H new ATOM 0 HB2 ALA A 9 -7.765 2.192 -5.375 1.00 0.41 H new ATOM 0 HB3 ALA A 9 -8.740 0.729 -5.649 1.00 0.41 H new ATOM 148 N MET A 10 -7.077 -1.138 -2.684 1.00 0.33 N ATOM 149 CA MET A 10 -7.306 -2.416 -2.015 1.00 0.31 C ATOM 150 C MET A 10 -7.550 -2.198 -0.514 1.00 0.35 C ATOM 151 O MET A 10 -7.480 -1.064 -0.041 1.00 0.56 O ATOM 152 CB MET A 10 -6.129 -3.355 -2.304 1.00 0.32 C ATOM 153 CG MET A 10 -4.811 -2.783 -1.789 1.00 0.39 C ATOM 154 SD MET A 10 -3.337 -3.712 -2.274 1.00 1.20 S ATOM 155 CE MET A 10 -2.059 -2.488 -1.915 1.00 0.84 C ATOM 0 H MET A 10 -6.728 -0.406 -2.065 1.00 0.33 H new ATOM 0 HA MET A 10 -8.206 -2.892 -2.404 1.00 0.31 H new ATOM 0 HB2 MET A 10 -6.313 -4.323 -1.838 1.00 0.32 H new ATOM 0 HB3 MET A 10 -6.056 -3.527 -3.378 1.00 0.32 H new ATOM 0 HG2 MET A 10 -4.711 -1.759 -2.148 1.00 0.39 H new ATOM 0 HG3 MET A 10 -4.852 -2.737 -0.701 1.00 0.39 H new ATOM 0 HE1 MET A 10 -1.079 -2.963 -1.953 1.00 0.84 H new ATOM 0 HE2 MET A 10 -2.103 -1.688 -2.654 1.00 0.84 H new ATOM 0 HE3 MET A 10 -2.222 -2.073 -0.921 1.00 0.84 H new ATOM 165 N GLN A 11 -7.883 -3.258 0.233 1.00 0.28 N ATOM 166 CA GLN A 11 -8.215 -3.173 1.652 1.00 0.26 C ATOM 167 C GLN A 11 -7.029 -3.706 2.438 1.00 0.27 C ATOM 168 O GLN A 11 -6.303 -4.569 1.943 1.00 0.36 O ATOM 169 CB GLN A 11 -9.521 -3.890 2.063 1.00 0.30 C ATOM 170 CG GLN A 11 -10.673 -3.973 1.050 1.00 0.39 C ATOM 171 CD GLN A 11 -10.538 -5.113 0.040 1.00 0.81 C ATOM 172 OE1 GLN A 11 -11.101 -6.188 0.211 1.00 1.90 O ATOM 173 NE2 GLN A 11 -9.812 -4.857 -1.037 1.00 0.53 N ATOM 0 H GLN A 11 -7.929 -4.207 -0.139 1.00 0.28 H new ATOM 0 HA GLN A 11 -8.411 -2.125 1.879 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -9.261 -4.909 2.351 1.00 0.30 H new ATOM 0 HB3 GLN A 11 -9.902 -3.394 2.956 1.00 0.30 H new ATOM 0 HG2 GLN A 11 -11.611 -4.092 1.592 1.00 0.39 H new ATOM 0 HG3 GLN A 11 -10.735 -3.029 0.509 1.00 0.39 H new ATOM 0 HE21 GLN A 11 -9.359 -3.949 -1.143 1.00 0.53 H new ATOM 0 HE22 GLN A 11 -9.706 -5.567 -1.761 1.00 0.53 H new ATOM 182 N VAL A 12 -6.835 -3.197 3.651 1.00 0.29 N ATOM 183 CA VAL A 12 -5.801 -3.676 4.554 1.00 0.29 C ATOM 184 C VAL A 12 -6.495 -4.281 5.764 1.00 0.37 C ATOM 185 O VAL A 12 -7.675 -4.012 5.982 1.00 0.64 O ATOM 186 CB VAL A 12 -4.804 -2.560 4.919 1.00 0.35 C ATOM 187 CG1 VAL A 12 -3.396 -3.130 5.114 1.00 0.40 C ATOM 188 CG2 VAL A 12 -4.690 -1.517 3.804 1.00 0.39 C ATOM 0 H VAL A 12 -7.396 -2.436 4.035 1.00 0.29 H new ATOM 0 HA VAL A 12 -5.193 -4.442 4.073 1.00 0.29 H new ATOM 0 HB VAL A 12 -5.183 -2.106 5.835 1.00 0.35 H new ATOM 0 HG11 VAL A 12 -2.709 -2.323 5.371 1.00 0.40 H new ATOM 0 HG12 VAL A 12 -3.409 -3.865 5.918 1.00 0.40 H new ATOM 0 HG13 VAL A 12 -3.066 -3.607 4.191 1.00 0.40 H new ATOM 0 HG21 VAL A 12 -3.978 -0.746 4.098 1.00 0.39 H new ATOM 0 HG22 VAL A 12 -4.346 -1.999 2.889 1.00 0.39 H new ATOM 0 HG23 VAL A 12 -5.665 -1.062 3.630 1.00 0.39 H new ATOM 198 N SER A 13 -5.788 -5.106 6.534 1.00 0.32 N ATOM 199 CA SER A 13 -6.321 -5.696 7.745 1.00 0.46 C ATOM 200 C SER A 13 -5.305 -5.450 8.867 1.00 0.55 C ATOM 201 O SER A 13 -4.109 -5.664 8.668 1.00 0.78 O ATOM 202 CB SER A 13 -6.620 -7.180 7.471 1.00 0.83 C ATOM 203 OG SER A 13 -7.778 -7.605 8.164 1.00 1.29 O ATOM 0 H SER A 13 -4.827 -5.380 6.329 1.00 0.32 H new ATOM 0 HA SER A 13 -7.263 -5.249 8.063 1.00 0.46 H new ATOM 0 HB2 SER A 13 -6.756 -7.335 6.401 1.00 0.83 H new ATOM 0 HB3 SER A 13 -5.768 -7.788 7.775 1.00 0.83 H new ATOM 0 HG SER A 13 -7.946 -8.551 7.971 1.00 1.29 H new ATOM 299 N ALA A 22 -1.171 4.996 7.323 1.00 0.40 N ATOM 300 CA ALA A 22 -0.300 6.003 6.757 1.00 0.36 C ATOM 301 C ALA A 22 1.158 5.537 6.817 1.00 0.39 C ATOM 302 O ALA A 22 1.828 5.515 5.789 1.00 0.34 O ATOM 303 CB ALA A 22 -0.512 7.317 7.509 1.00 0.35 C ATOM 0 HA ALA A 22 -0.541 6.163 5.706 1.00 0.36 H new ATOM 0 HB1 ALA A 22 0.140 8.085 7.091 1.00 0.35 H new ATOM 0 HB2 ALA A 22 -1.551 7.630 7.409 1.00 0.35 H new ATOM 0 HB3 ALA A 22 -0.275 7.175 8.564 1.00 0.35 H new ATOM 309 N ARG A 23 1.656 5.142 7.995 1.00 0.47 N ATOM 310 CA ARG A 23 3.002 4.587 8.103 1.00 0.49 C ATOM 311 C ARG A 23 3.182 3.342 7.226 1.00 0.45 C ATOM 312 O ARG A 23 4.191 3.250 6.528 1.00 0.45 O ATOM 313 CB ARG A 23 3.391 4.330 9.566 1.00 0.69 C ATOM 314 CG ARG A 23 3.589 5.652 10.330 1.00 0.86 C ATOM 315 CD ARG A 23 4.940 5.675 11.058 1.00 1.15 C ATOM 316 NE ARG A 23 5.205 6.999 11.647 1.00 2.00 N ATOM 317 CZ ARG A 23 6.338 7.345 12.279 1.00 2.74 C ATOM 318 NH1 ARG A 23 7.288 6.427 12.491 1.00 3.06 N ATOM 319 NH2 ARG A 23 6.520 8.605 12.691 1.00 3.68 N ATOM 0 H ARG A 23 1.148 5.197 8.878 1.00 0.47 H new ATOM 0 HA ARG A 23 3.693 5.338 7.719 1.00 0.49 H new ATOM 0 HB2 ARG A 23 2.616 3.738 10.053 1.00 0.69 H new ATOM 0 HB3 ARG A 23 4.309 3.744 9.603 1.00 0.69 H new ATOM 0 HG2 ARG A 23 3.534 6.489 9.634 1.00 0.86 H new ATOM 0 HG3 ARG A 23 2.782 5.783 11.051 1.00 0.86 H new ATOM 0 HD2 ARG A 23 4.947 4.917 11.842 1.00 1.15 H new ATOM 0 HD3 ARG A 23 5.737 5.419 10.360 1.00 1.15 H new ATOM 0 HE ARG A 23 4.473 7.705 11.569 1.00 2.00 H new ATOM 0 HH11 ARG A 23 7.150 5.468 12.173 1.00 3.06 H new ATOM 0 HH12 ARG A 23 8.150 6.686 12.971 1.00 3.06 H new ATOM 0 HH21 ARG A 23 5.797 9.305 12.525 1.00 3.68 H new ATOM 0 HH22 ARG A 23 7.382 8.865 13.171 1.00 3.68 H new ATOM 333 N ILE A 24 2.221 2.406 7.234 1.00 0.46 N ATOM 334 CA ILE A 24 2.273 1.225 6.369 1.00 0.48 C ATOM 335 C ILE A 24 2.576 1.668 4.938 1.00 0.42 C ATOM 336 O ILE A 24 3.583 1.278 4.346 1.00 0.43 O ATOM 337 CB ILE A 24 0.957 0.414 6.398 1.00 0.50 C ATOM 338 CG1 ILE A 24 0.628 -0.135 7.791 1.00 0.56 C ATOM 339 CG2 ILE A 24 1.021 -0.756 5.405 1.00 0.62 C ATOM 340 CD1 ILE A 24 -0.729 -0.852 7.815 1.00 0.62 C ATOM 0 H ILE A 24 1.397 2.448 7.834 1.00 0.46 H new ATOM 0 HA ILE A 24 3.061 0.571 6.743 1.00 0.48 H new ATOM 0 HB ILE A 24 0.166 1.108 6.114 1.00 0.50 H new ATOM 0 HG12 ILE A 24 1.410 -0.827 8.103 1.00 0.56 H new ATOM 0 HG13 ILE A 24 0.620 0.683 8.511 1.00 0.56 H new ATOM 0 HG21 ILE A 24 0.086 -1.315 5.440 1.00 0.62 H new ATOM 0 HG22 ILE A 24 1.175 -0.370 4.397 1.00 0.62 H new ATOM 0 HG23 ILE A 24 1.847 -1.415 5.672 1.00 0.62 H new ATOM 0 HD11 ILE A 24 -0.925 -1.226 8.820 1.00 0.62 H new ATOM 0 HD12 ILE A 24 -1.515 -0.153 7.528 1.00 0.62 H new ATOM 0 HD13 ILE A 24 -0.712 -1.686 7.114 1.00 0.62 H new ATOM 352 N GLU A 25 1.693 2.496 4.381 1.00 0.36 N ATOM 353 CA GLU A 25 1.761 2.813 2.969 1.00 0.28 C ATOM 354 C GLU A 25 2.974 3.701 2.681 1.00 0.22 C ATOM 355 O GLU A 25 3.600 3.599 1.632 1.00 0.27 O ATOM 356 CB GLU A 25 0.464 3.488 2.515 1.00 0.33 C ATOM 357 CG GLU A 25 0.080 2.980 1.113 1.00 0.33 C ATOM 358 CD GLU A 25 -0.452 1.547 1.104 1.00 1.24 C ATOM 359 OE1 GLU A 25 -0.573 0.962 2.202 1.00 2.64 O ATOM 360 OE2 GLU A 25 -0.724 1.061 -0.015 1.00 1.84 O ATOM 0 H GLU A 25 0.933 2.951 4.886 1.00 0.36 H new ATOM 0 HA GLU A 25 1.878 1.888 2.404 1.00 0.28 H new ATOM 0 HB2 GLU A 25 -0.337 3.273 3.223 1.00 0.33 H new ATOM 0 HB3 GLU A 25 0.592 4.570 2.498 1.00 0.33 H new ATOM 0 HG2 GLU A 25 -0.676 3.642 0.691 1.00 0.33 H new ATOM 0 HG3 GLU A 25 0.953 3.038 0.463 1.00 0.33 H new ATOM 367 N LYS A 26 3.340 4.583 3.614 1.00 0.22 N ATOM 368 CA LYS A 26 4.570 5.343 3.515 1.00 0.22 C ATOM 369 C LYS A 26 5.791 4.419 3.470 1.00 0.23 C ATOM 370 O LYS A 26 6.785 4.734 2.816 1.00 0.30 O ATOM 371 CB LYS A 26 4.645 6.337 4.670 1.00 0.33 C ATOM 372 CG LYS A 26 3.732 7.551 4.455 1.00 0.35 C ATOM 373 CD LYS A 26 4.293 8.504 3.389 1.00 0.68 C ATOM 374 CE LYS A 26 3.477 9.808 3.399 1.00 0.68 C ATOM 375 NZ LYS A 26 3.861 10.740 2.318 1.00 2.29 N ATOM 0 H LYS A 26 2.791 4.783 4.450 1.00 0.22 H new ATOM 0 HA LYS A 26 4.573 5.902 2.580 1.00 0.22 H new ATOM 0 HB2 LYS A 26 4.366 5.835 5.597 1.00 0.33 H new ATOM 0 HB3 LYS A 26 5.674 6.676 4.788 1.00 0.33 H new ATOM 0 HG2 LYS A 26 2.741 7.212 4.154 1.00 0.35 H new ATOM 0 HG3 LYS A 26 3.613 8.088 5.396 1.00 0.35 H new ATOM 0 HD2 LYS A 26 5.343 8.716 3.590 1.00 0.68 H new ATOM 0 HD3 LYS A 26 4.244 8.038 2.405 1.00 0.68 H new ATOM 0 HE2 LYS A 26 2.418 9.568 3.304 1.00 0.68 H new ATOM 0 HE3 LYS A 26 3.607 10.304 4.361 1.00 0.68 H new ATOM 0 HZ1 LYS A 26 3.277 11.599 2.376 1.00 2.29 H new ATOM 0 HZ2 LYS A 26 4.864 10.995 2.420 1.00 2.29 H new ATOM 0 HZ3 LYS A 26 3.712 10.282 1.396 1.00 2.29 H new ATOM 389 N GLY A 27 5.713 3.263 4.126 1.00 0.23 N ATOM 390 CA GLY A 27 6.625 2.162 3.869 1.00 0.29 C ATOM 391 C GLY A 27 6.694 1.861 2.368 1.00 0.29 C ATOM 392 O GLY A 27 7.775 1.837 1.785 1.00 0.34 O ATOM 0 H GLY A 27 5.018 3.068 4.846 1.00 0.23 H new ATOM 0 HA2 GLY A 27 7.619 2.410 4.242 1.00 0.29 H new ATOM 0 HA3 GLY A 27 6.294 1.275 4.409 1.00 0.29 H new ATOM 396 N LEU A 28 5.548 1.673 1.710 1.00 0.27 N ATOM 397 CA LEU A 28 5.530 1.435 0.272 1.00 0.27 C ATOM 398 C LEU A 28 6.023 2.631 -0.537 1.00 0.23 C ATOM 399 O LEU A 28 6.653 2.423 -1.566 1.00 0.25 O ATOM 400 CB LEU A 28 4.151 1.009 -0.212 1.00 0.30 C ATOM 401 CG LEU A 28 3.693 -0.310 0.415 1.00 0.34 C ATOM 402 CD1 LEU A 28 2.251 -0.505 -0.043 1.00 0.39 C ATOM 403 CD2 LEU A 28 4.617 -1.487 0.058 1.00 0.36 C ATOM 0 H LEU A 28 4.628 1.681 2.150 1.00 0.27 H new ATOM 0 HA LEU A 28 6.230 0.617 0.102 1.00 0.27 H new ATOM 0 HB2 LEU A 28 3.429 1.790 0.024 1.00 0.30 H new ATOM 0 HB3 LEU A 28 4.166 0.906 -1.297 1.00 0.30 H new ATOM 0 HG LEU A 28 3.745 -0.274 1.503 1.00 0.34 H new ATOM 0 HD11 LEU A 28 1.860 -1.434 0.371 1.00 0.39 H new ATOM 0 HD12 LEU A 28 1.643 0.331 0.303 1.00 0.39 H new ATOM 0 HD13 LEU A 28 2.218 -0.551 -1.132 1.00 0.39 H new ATOM 0 HD21 LEU A 28 4.245 -2.397 0.529 1.00 0.36 H new ATOM 0 HD22 LEU A 28 4.636 -1.620 -1.024 1.00 0.36 H new ATOM 0 HD23 LEU A 28 5.626 -1.279 0.416 1.00 0.36 H new ATOM 415 N LYS A 29 5.795 3.870 -0.083 1.00 0.22 N ATOM 416 CA LYS A 29 6.387 5.061 -0.700 1.00 0.26 C ATOM 417 C LYS A 29 7.922 4.952 -0.777 1.00 0.28 C ATOM 418 O LYS A 29 8.532 5.633 -1.599 1.00 0.36 O ATOM 419 CB LYS A 29 5.886 6.346 -0.007 1.00 0.42 C ATOM 420 CG LYS A 29 6.616 7.658 -0.344 1.00 0.63 C ATOM 421 CD LYS A 29 6.292 8.233 -1.728 1.00 1.49 C ATOM 422 CE LYS A 29 4.874 8.820 -1.753 1.00 1.17 C ATOM 423 NZ LYS A 29 4.654 9.759 -2.878 1.00 1.79 N ATOM 0 H LYS A 29 5.198 4.073 0.718 1.00 0.22 H new ATOM 0 HA LYS A 29 6.049 5.125 -1.734 1.00 0.26 H new ATOM 0 HB2 LYS A 29 4.832 6.473 -0.253 1.00 0.42 H new ATOM 0 HB3 LYS A 29 5.946 6.194 1.071 1.00 0.42 H new ATOM 0 HG2 LYS A 29 6.365 8.402 0.412 1.00 0.63 H new ATOM 0 HG3 LYS A 29 7.691 7.487 -0.279 1.00 0.63 H new ATOM 0 HD2 LYS A 29 7.016 9.007 -1.984 1.00 1.49 H new ATOM 0 HD3 LYS A 29 6.381 7.451 -2.482 1.00 1.49 H new ATOM 0 HE2 LYS A 29 4.151 8.007 -1.820 1.00 1.17 H new ATOM 0 HE3 LYS A 29 4.685 9.338 -0.813 1.00 1.17 H new ATOM 0 HZ1 LYS A 29 3.634 9.924 -2.998 1.00 1.79 H new ATOM 0 HZ2 LYS A 29 5.129 10.661 -2.675 1.00 1.79 H new ATOM 0 HZ3 LYS A 29 5.044 9.351 -3.752 1.00 1.79 H new ATOM 437 N ARG A 30 8.562 4.107 0.041 1.00 0.28 N ATOM 438 CA ARG A 30 9.989 3.824 -0.112 1.00 0.32 C ATOM 439 C ARG A 30 10.313 2.877 -1.285 1.00 0.26 C ATOM 440 O ARG A 30 11.454 2.874 -1.743 1.00 0.43 O ATOM 441 CB ARG A 30 10.593 3.285 1.203 1.00 0.55 C ATOM 442 CG ARG A 30 11.610 4.246 1.835 1.00 0.94 C ATOM 443 CD ARG A 30 10.908 5.326 2.666 1.00 0.93 C ATOM 444 NE ARG A 30 11.890 6.261 3.242 1.00 1.73 N ATOM 445 CZ ARG A 30 11.674 7.072 4.290 1.00 2.23 C ATOM 446 NH1 ARG A 30 10.473 7.095 4.882 1.00 2.79 N ATOM 447 NH2 ARG A 30 12.658 7.858 4.742 1.00 3.08 N ATOM 0 H ARG A 30 8.114 3.611 0.811 1.00 0.28 H new ATOM 0 HA ARG A 30 10.454 4.780 -0.355 1.00 0.32 H new ATOM 0 HB2 ARG A 30 9.789 3.096 1.915 1.00 0.55 H new ATOM 0 HB3 ARG A 30 11.078 2.328 1.008 1.00 0.55 H new ATOM 0 HG2 ARG A 30 12.299 3.686 2.468 1.00 0.94 H new ATOM 0 HG3 ARG A 30 12.206 4.715 1.052 1.00 0.94 H new ATOM 0 HD2 ARG A 30 10.202 5.872 2.040 1.00 0.93 H new ATOM 0 HD3 ARG A 30 10.331 4.860 3.464 1.00 0.93 H new ATOM 0 HE ARG A 30 12.812 6.295 2.808 1.00 1.73 H new ATOM 0 HH11 ARG A 30 9.723 6.496 4.537 1.00 2.79 H new ATOM 0 HH12 ARG A 30 10.309 7.711 5.678 1.00 2.79 H new ATOM 0 HH21 ARG A 30 13.572 7.841 4.290 1.00 3.08 H new ATOM 0 HH22 ARG A 30 12.494 8.474 5.538 1.00 3.08 H new ATOM 461 N MET A 31 9.386 2.023 -1.743 1.00 0.22 N ATOM 462 CA MET A 31 9.711 0.999 -2.738 1.00 0.20 C ATOM 463 C MET A 31 10.006 1.599 -4.126 1.00 0.18 C ATOM 464 O MET A 31 9.246 2.437 -4.612 1.00 0.22 O ATOM 465 CB MET A 31 8.620 -0.083 -2.810 1.00 0.24 C ATOM 466 CG MET A 31 8.620 -0.972 -1.556 1.00 0.36 C ATOM 467 SD MET A 31 8.542 -2.772 -1.791 1.00 1.77 S ATOM 468 CE MET A 31 9.948 -3.077 -2.887 1.00 2.24 C ATOM 0 H MET A 31 8.412 2.023 -1.441 1.00 0.22 H new ATOM 0 HA MET A 31 10.631 0.520 -2.404 1.00 0.20 H new ATOM 0 HB2 MET A 31 7.644 0.390 -2.921 1.00 0.24 H new ATOM 0 HB3 MET A 31 8.777 -0.701 -3.694 1.00 0.24 H new ATOM 0 HG2 MET A 31 9.522 -0.748 -0.987 1.00 0.36 H new ATOM 0 HG3 MET A 31 7.772 -0.678 -0.938 1.00 0.36 H new ATOM 0 HE1 MET A 31 10.222 -4.131 -2.842 1.00 2.24 H new ATOM 0 HE2 MET A 31 9.675 -2.816 -3.910 1.00 2.24 H new ATOM 0 HE3 MET A 31 10.795 -2.468 -2.571 1.00 2.24 H new ATOM 478 N PRO A 32 11.100 1.171 -4.782 1.00 0.21 N ATOM 479 CA PRO A 32 11.578 1.761 -6.024 1.00 0.27 C ATOM 480 C PRO A 32 10.610 1.467 -7.170 1.00 0.28 C ATOM 481 O PRO A 32 10.715 0.412 -7.774 1.00 0.46 O ATOM 482 CB PRO A 32 12.944 1.106 -6.277 1.00 0.37 C ATOM 483 CG PRO A 32 12.810 -0.264 -5.610 1.00 0.36 C ATOM 484 CD PRO A 32 11.955 0.061 -4.388 1.00 0.27 C ATOM 0 HA PRO A 32 11.655 2.846 -5.959 1.00 0.27 H new ATOM 0 HB2 PRO A 32 13.155 1.015 -7.343 1.00 0.37 H new ATOM 0 HB3 PRO A 32 13.756 1.688 -5.840 1.00 0.37 H new ATOM 0 HG2 PRO A 32 12.328 -0.991 -6.264 1.00 0.36 H new ATOM 0 HG3 PRO A 32 13.779 -0.679 -5.332 1.00 0.36 H new ATOM 0 HD2 PRO A 32 11.361 -0.802 -4.087 1.00 0.27 H new ATOM 0 HD3 PRO A 32 12.579 0.332 -3.536 1.00 0.27 H new ATOM 492 N GLY A 33 9.688 2.384 -7.473 1.00 0.22 N ATOM 493 CA GLY A 33 8.689 2.216 -8.523 1.00 0.19 C ATOM 494 C GLY A 33 7.360 2.841 -8.108 1.00 0.21 C ATOM 495 O GLY A 33 6.523 3.146 -8.954 1.00 0.26 O ATOM 0 H GLY A 33 9.616 3.277 -6.986 1.00 0.22 H new ATOM 0 HA2 GLY A 33 9.042 2.678 -9.445 1.00 0.19 H new ATOM 0 HA3 GLY A 33 8.548 1.155 -8.732 1.00 0.19 H new ATOM 499 N VAL A 34 7.150 3.036 -6.802 1.00 0.20 N ATOM 500 CA VAL A 34 6.006 3.775 -6.293 1.00 0.22 C ATOM 501 C VAL A 34 6.038 5.232 -6.770 1.00 0.28 C ATOM 502 O VAL A 34 7.103 5.839 -6.862 1.00 0.39 O ATOM 503 CB VAL A 34 6.005 3.667 -4.764 1.00 0.22 C ATOM 504 CG1 VAL A 34 7.133 4.514 -4.165 1.00 0.25 C ATOM 505 CG2 VAL A 34 4.648 4.055 -4.164 1.00 0.29 C ATOM 0 H VAL A 34 7.772 2.684 -6.074 1.00 0.20 H new ATOM 0 HA VAL A 34 5.080 3.349 -6.679 1.00 0.22 H new ATOM 0 HB VAL A 34 6.182 2.623 -4.507 1.00 0.22 H new ATOM 0 HG11 VAL A 34 7.117 4.425 -3.079 1.00 0.25 H new ATOM 0 HG12 VAL A 34 8.093 4.162 -4.544 1.00 0.25 H new ATOM 0 HG13 VAL A 34 6.993 5.558 -4.446 1.00 0.25 H new ATOM 0 HG21 VAL A 34 4.691 3.964 -3.079 1.00 0.29 H new ATOM 0 HG22 VAL A 34 4.412 5.085 -4.433 1.00 0.29 H new ATOM 0 HG23 VAL A 34 3.875 3.392 -4.553 1.00 0.29 H new ATOM 515 N THR A 35 4.862 5.800 -7.038 1.00 0.38 N ATOM 516 CA THR A 35 4.660 7.227 -7.242 1.00 0.53 C ATOM 517 C THR A 35 4.060 7.836 -5.979 1.00 0.46 C ATOM 518 O THR A 35 4.691 8.690 -5.351 1.00 0.50 O ATOM 519 CB THR A 35 3.800 7.501 -8.490 1.00 0.68 C ATOM 520 OG1 THR A 35 3.472 6.289 -9.140 1.00 0.70 O ATOM 521 CG2 THR A 35 4.567 8.392 -9.472 1.00 0.81 C ATOM 0 H THR A 35 4.001 5.260 -7.121 1.00 0.38 H new ATOM 0 HA THR A 35 5.622 7.704 -7.429 1.00 0.53 H new ATOM 0 HB THR A 35 2.887 8.002 -8.169 1.00 0.68 H new ATOM 0 HG1 THR A 35 4.276 5.912 -9.554 1.00 0.70 H new ATOM 0 HG21 THR A 35 3.950 8.580 -10.351 1.00 0.81 H new ATOM 0 HG22 THR A 35 4.810 9.339 -8.990 1.00 0.81 H new ATOM 0 HG23 THR A 35 5.487 7.892 -9.775 1.00 0.81 H new ATOM 529 N ASP A 36 2.859 7.401 -5.572 1.00 0.40 N ATOM 530 CA ASP A 36 2.233 7.933 -4.369 1.00 0.36 C ATOM 531 C ASP A 36 1.339 6.946 -3.641 1.00 0.37 C ATOM 532 O ASP A 36 0.746 6.078 -4.268 1.00 0.52 O ATOM 533 CB ASP A 36 1.504 9.256 -4.624 1.00 0.46 C ATOM 534 CG ASP A 36 1.112 9.867 -3.288 1.00 1.58 C ATOM 535 OD1 ASP A 36 2.069 10.093 -2.508 1.00 2.32 O ATOM 536 OD2 ASP A 36 -0.103 10.000 -3.032 1.00 2.87 O ATOM 0 H ASP A 36 2.312 6.690 -6.057 1.00 0.40 H new ATOM 0 HA ASP A 36 3.067 8.132 -3.696 1.00 0.36 H new ATOM 0 HB2 ASP A 36 2.147 9.940 -5.177 1.00 0.46 H new ATOM 0 HB3 ASP A 36 0.618 9.086 -5.236 1.00 0.46 H new ATOM 541 N ALA A 37 1.292 7.088 -2.313 1.00 0.42 N ATOM 542 CA ALA A 37 0.541 6.274 -1.378 1.00 0.49 C ATOM 543 C ALA A 37 -0.504 7.162 -0.698 1.00 0.57 C ATOM 544 O ALA A 37 -0.126 8.150 -0.068 1.00 0.91 O ATOM 545 CB ALA A 37 1.537 5.745 -0.347 1.00 0.59 C ATOM 0 H ALA A 37 1.815 7.826 -1.841 1.00 0.42 H new ATOM 0 HA ALA A 37 0.033 5.445 -1.872 1.00 0.49 H new ATOM 0 HB1 ALA A 37 1.013 5.124 0.380 1.00 0.59 H new ATOM 0 HB2 ALA A 37 2.299 5.150 -0.850 1.00 0.59 H new ATOM 0 HB3 ALA A 37 2.010 6.583 0.165 1.00 0.59 H new ATOM 551 N ASN A 38 -1.794 6.827 -0.816 1.00 0.34 N ATOM 552 CA ASN A 38 -2.897 7.682 -0.400 1.00 0.34 C ATOM 553 C ASN A 38 -3.955 6.824 0.305 1.00 0.24 C ATOM 554 O ASN A 38 -4.630 6.008 -0.324 1.00 0.26 O ATOM 555 CB ASN A 38 -3.452 8.427 -1.628 1.00 0.51 C ATOM 556 CG ASN A 38 -3.465 9.935 -1.401 1.00 0.69 C ATOM 557 OD1 ASN A 38 -4.420 10.466 -0.844 1.00 1.39 O ATOM 558 ND2 ASN A 38 -2.418 10.648 -1.812 1.00 1.06 N ATOM 0 H ASN A 38 -2.099 5.937 -1.211 1.00 0.34 H new ATOM 0 HA ASN A 38 -2.563 8.438 0.311 1.00 0.34 H new ATOM 0 HB2 ASN A 38 -2.845 8.194 -2.503 1.00 0.51 H new ATOM 0 HB3 ASN A 38 -4.463 8.080 -1.840 1.00 0.51 H new ATOM 0 HD21 ASN A 38 -2.399 11.657 -1.666 1.00 1.06 H new ATOM 0 HD22 ASN A 38 -1.635 10.185 -2.273 1.00 1.06 H new ATOM 565 N VAL A 39 -4.053 6.961 1.631 1.00 0.26 N ATOM 566 CA VAL A 39 -4.883 6.111 2.478 1.00 0.29 C ATOM 567 C VAL A 39 -6.331 6.607 2.548 1.00 0.28 C ATOM 568 O VAL A 39 -6.574 7.812 2.570 1.00 0.36 O ATOM 569 CB VAL A 39 -4.205 5.959 3.850 1.00 0.44 C ATOM 570 CG1 VAL A 39 -4.317 7.217 4.721 1.00 0.61 C ATOM 571 CG2 VAL A 39 -4.762 4.749 4.598 1.00 0.61 C ATOM 0 H VAL A 39 -3.548 7.679 2.151 1.00 0.26 H new ATOM 0 HA VAL A 39 -4.963 5.117 2.038 1.00 0.29 H new ATOM 0 HB VAL A 39 -3.144 5.806 3.651 1.00 0.44 H new ATOM 0 HG11 VAL A 39 -3.819 7.045 5.675 1.00 0.61 H new ATOM 0 HG12 VAL A 39 -3.844 8.056 4.211 1.00 0.61 H new ATOM 0 HG13 VAL A 39 -5.368 7.445 4.897 1.00 0.61 H new ATOM 0 HG21 VAL A 39 -4.268 4.661 5.566 1.00 0.61 H new ATOM 0 HG22 VAL A 39 -5.834 4.876 4.748 1.00 0.61 H new ATOM 0 HG23 VAL A 39 -4.582 3.846 4.015 1.00 0.61 H new ATOM 581 N ASN A 40 -7.288 5.673 2.598 1.00 0.25 N ATOM 582 CA ASN A 40 -8.719 5.913 2.711 1.00 0.27 C ATOM 583 C ASN A 40 -9.347 5.013 3.774 1.00 0.27 C ATOM 584 O ASN A 40 -10.188 4.157 3.491 1.00 0.25 O ATOM 585 CB ASN A 40 -9.404 5.718 1.354 1.00 0.27 C ATOM 586 CG ASN A 40 -10.813 6.307 1.374 1.00 0.80 C ATOM 587 OD1 ASN A 40 -11.133 7.157 2.199 1.00 0.92 O ATOM 588 ND2 ASN A 40 -11.691 5.820 0.504 1.00 1.29 N ATOM 0 H ASN A 40 -7.066 4.678 2.558 1.00 0.25 H new ATOM 0 HA ASN A 40 -8.866 6.947 3.025 1.00 0.27 H new ATOM 0 HB2 ASN A 40 -8.815 6.196 0.571 1.00 0.27 H new ATOM 0 HB3 ASN A 40 -9.451 4.656 1.114 1.00 0.27 H new ATOM 0 HD21 ASN A 40 -12.655 6.152 0.512 1.00 1.29 H new ATOM 0 HD22 ASN A 40 -11.401 5.114 -0.172 1.00 1.29 H new ATOM 595 N LEU A 41 -8.963 5.229 5.034 1.00 0.34 N ATOM 596 CA LEU A 41 -9.506 4.462 6.147 1.00 0.39 C ATOM 597 C LEU A 41 -10.996 4.714 6.365 1.00 0.40 C ATOM 598 O LEU A 41 -11.662 3.889 6.984 1.00 0.42 O ATOM 599 CB LEU A 41 -8.731 4.730 7.433 1.00 0.53 C ATOM 600 CG LEU A 41 -7.257 4.329 7.321 1.00 0.58 C ATOM 601 CD1 LEU A 41 -6.648 4.395 8.718 1.00 0.72 C ATOM 602 CD2 LEU A 41 -7.067 2.909 6.777 1.00 0.58 C ATOM 0 H LEU A 41 -8.276 5.932 5.305 1.00 0.34 H new ATOM 0 HA LEU A 41 -9.391 3.412 5.878 1.00 0.39 H new ATOM 0 HB2 LEU A 41 -8.799 5.789 7.681 1.00 0.53 H new ATOM 0 HB3 LEU A 41 -9.193 4.181 8.253 1.00 0.53 H new ATOM 0 HG LEU A 41 -6.774 5.013 6.623 1.00 0.58 H new ATOM 0 HD11 LEU A 41 -5.596 4.114 8.670 1.00 0.72 H new ATOM 0 HD12 LEU A 41 -6.735 5.410 9.105 1.00 0.72 H new ATOM 0 HD13 LEU A 41 -7.177 3.708 9.378 1.00 0.72 H new ATOM 0 HD21 LEU A 41 -6.003 2.681 6.720 1.00 0.58 H new ATOM 0 HD22 LEU A 41 -7.556 2.196 7.441 1.00 0.58 H new ATOM 0 HD23 LEU A 41 -7.507 2.839 5.782 1.00 0.58 H new ATOM 614 N ALA A 42 -11.541 5.791 5.792 1.00 0.42 N ATOM 615 CA ALA A 42 -12.985 6.004 5.728 1.00 0.47 C ATOM 616 C ALA A 42 -13.682 4.824 5.041 1.00 0.43 C ATOM 617 O ALA A 42 -14.890 4.654 5.179 1.00 0.52 O ATOM 618 CB ALA A 42 -13.283 7.306 4.981 1.00 0.51 C ATOM 0 H ALA A 42 -10.993 6.536 5.361 1.00 0.42 H new ATOM 0 HA ALA A 42 -13.371 6.078 6.745 1.00 0.47 H new ATOM 0 HB1 ALA A 42 -14.361 7.461 4.936 1.00 0.51 H new ATOM 0 HB2 ALA A 42 -12.818 8.141 5.505 1.00 0.51 H new ATOM 0 HB3 ALA A 42 -12.882 7.245 3.969 1.00 0.51 H new ATOM 624 N THR A 43 -12.923 4.035 4.276 1.00 0.36 N ATOM 625 CA THR A 43 -13.383 2.840 3.598 1.00 0.36 C ATOM 626 C THR A 43 -12.439 1.668 3.916 1.00 0.30 C ATOM 627 O THR A 43 -12.411 0.695 3.169 1.00 0.29 O ATOM 628 CB THR A 43 -13.441 3.195 2.102 1.00 0.38 C ATOM 629 OG1 THR A 43 -14.091 4.445 1.942 1.00 0.45 O ATOM 630 CG2 THR A 43 -14.202 2.179 1.253 1.00 0.43 C ATOM 0 H THR A 43 -11.935 4.226 4.111 1.00 0.36 H new ATOM 0 HA THR A 43 -14.370 2.516 3.927 1.00 0.36 H new ATOM 0 HB THR A 43 -12.406 3.211 1.760 1.00 0.38 H new ATOM 0 HG1 THR A 43 -14.128 4.675 0.990 1.00 0.45 H new ATOM 0 HG21 THR A 43 -14.198 2.500 0.211 1.00 0.43 H new ATOM 0 HG22 THR A 43 -13.721 1.204 1.334 1.00 0.43 H new ATOM 0 HG23 THR A 43 -15.230 2.107 1.607 1.00 0.43 H new ATOM 638 N GLU A 44 -11.642 1.756 4.995 1.00 0.30 N ATOM 639 CA GLU A 44 -10.706 0.714 5.410 1.00 0.30 C ATOM 640 C GLU A 44 -9.814 0.251 4.248 1.00 0.28 C ATOM 641 O GLU A 44 -9.444 -0.920 4.160 1.00 0.34 O ATOM 642 CB GLU A 44 -11.502 -0.432 6.053 1.00 0.38 C ATOM 643 CG GLU A 44 -12.160 0.025 7.367 1.00 0.41 C ATOM 644 CD GLU A 44 -13.579 -0.511 7.494 1.00 1.24 C ATOM 645 OE1 GLU A 44 -14.444 0.015 6.760 1.00 2.44 O ATOM 646 OE2 GLU A 44 -13.767 -1.433 8.315 1.00 2.06 O ATOM 0 H GLU A 44 -11.635 2.570 5.609 1.00 0.30 H new ATOM 0 HA GLU A 44 -10.015 1.113 6.153 1.00 0.30 H new ATOM 0 HB2 GLU A 44 -12.268 -0.781 5.361 1.00 0.38 H new ATOM 0 HB3 GLU A 44 -10.840 -1.276 6.248 1.00 0.38 H new ATOM 0 HG2 GLU A 44 -11.563 -0.317 8.213 1.00 0.41 H new ATOM 0 HG3 GLU A 44 -12.176 1.114 7.408 1.00 0.41 H new ATOM 653 N THR A 45 -9.452 1.188 3.365 1.00 0.25 N ATOM 654 CA THR A 45 -8.813 0.887 2.099 1.00 0.26 C ATOM 655 C THR A 45 -7.718 1.899 1.852 1.00 0.21 C ATOM 656 O THR A 45 -7.708 2.980 2.439 1.00 0.21 O ATOM 657 CB THR A 45 -9.878 0.805 0.978 1.00 0.40 C ATOM 658 OG1 THR A 45 -10.169 -0.551 0.742 1.00 0.98 O ATOM 659 CG2 THR A 45 -9.518 1.410 -0.385 1.00 0.44 C ATOM 0 H THR A 45 -9.600 2.185 3.520 1.00 0.25 H new ATOM 0 HA THR A 45 -8.333 -0.092 2.116 1.00 0.26 H new ATOM 0 HB THR A 45 -10.705 1.402 1.362 1.00 0.40 H new ATOM 0 HG1 THR A 45 -10.844 -0.623 0.035 1.00 0.98 H new ATOM 0 HG21 THR A 45 -10.354 1.282 -1.072 1.00 0.44 H new ATOM 0 HG22 THR A 45 -9.305 2.472 -0.267 1.00 0.44 H new ATOM 0 HG23 THR A 45 -8.638 0.906 -0.786 1.00 0.44 H new ATOM 667 N VAL A 46 -6.765 1.527 1.007 1.00 0.24 N ATOM 668 CA VAL A 46 -5.687 2.403 0.609 1.00 0.23 C ATOM 669 C VAL A 46 -5.497 2.305 -0.895 1.00 0.25 C ATOM 670 O VAL A 46 -5.785 1.261 -1.487 1.00 0.29 O ATOM 671 CB VAL A 46 -4.447 2.043 1.426 1.00 0.32 C ATOM 672 CG1 VAL A 46 -4.014 0.582 1.237 1.00 0.45 C ATOM 673 CG2 VAL A 46 -3.267 2.953 1.089 1.00 0.30 C ATOM 0 H VAL A 46 -6.724 0.602 0.580 1.00 0.24 H new ATOM 0 HA VAL A 46 -5.907 3.450 0.817 1.00 0.23 H new ATOM 0 HB VAL A 46 -4.735 2.186 2.468 1.00 0.32 H new ATOM 0 HG11 VAL A 46 -3.129 0.384 1.841 1.00 0.45 H new ATOM 0 HG12 VAL A 46 -4.822 -0.080 1.549 1.00 0.45 H new ATOM 0 HG13 VAL A 46 -3.784 0.404 0.187 1.00 0.45 H new ATOM 0 HG21 VAL A 46 -2.404 2.667 1.690 1.00 0.30 H new ATOM 0 HG22 VAL A 46 -3.022 2.855 0.031 1.00 0.30 H new ATOM 0 HG23 VAL A 46 -3.532 3.988 1.305 1.00 0.30 H new ATOM 683 N ASN A 47 -5.063 3.417 -1.495 1.00 0.23 N ATOM 684 CA ASN A 47 -4.747 3.507 -2.902 1.00 0.27 C ATOM 685 C ASN A 47 -3.261 3.799 -3.004 1.00 0.24 C ATOM 686 O ASN A 47 -2.772 4.683 -2.304 1.00 0.32 O ATOM 687 CB ASN A 47 -5.566 4.622 -3.555 1.00 0.36 C ATOM 688 CG ASN A 47 -5.144 4.837 -5.006 1.00 1.05 C ATOM 689 OD1 ASN A 47 -5.760 4.303 -5.920 1.00 2.50 O ATOM 690 ND2 ASN A 47 -4.097 5.628 -5.233 1.00 0.68 N ATOM 0 H ASN A 47 -4.922 4.294 -0.994 1.00 0.23 H new ATOM 0 HA ASN A 47 -4.990 2.579 -3.420 1.00 0.27 H new ATOM 0 HB2 ASN A 47 -6.626 4.370 -3.515 1.00 0.36 H new ATOM 0 HB3 ASN A 47 -5.437 5.548 -2.995 1.00 0.36 H new ATOM 0 HD21 ASN A 47 -3.788 5.803 -6.189 1.00 0.68 H new ATOM 0 HD22 ASN A 47 -3.604 6.059 -4.451 1.00 0.68 H new ATOM 697 N VAL A 48 -2.552 3.099 -3.883 1.00 0.28 N ATOM 698 CA VAL A 48 -1.156 3.380 -4.165 1.00 0.30 C ATOM 699 C VAL A 48 -0.925 3.323 -5.672 1.00 0.29 C ATOM 700 O VAL A 48 -1.523 2.501 -6.362 1.00 0.30 O ATOM 701 CB VAL A 48 -0.232 2.512 -3.286 1.00 0.30 C ATOM 702 CG1 VAL A 48 -0.471 1.009 -3.433 1.00 0.36 C ATOM 703 CG2 VAL A 48 1.244 2.773 -3.603 1.00 0.37 C ATOM 0 H VAL A 48 -2.934 2.320 -4.419 1.00 0.28 H new ATOM 0 HA VAL A 48 -0.885 4.396 -3.879 1.00 0.30 H new ATOM 0 HB VAL A 48 -0.476 2.805 -2.265 1.00 0.30 H new ATOM 0 HG11 VAL A 48 0.216 0.466 -2.784 1.00 0.36 H new ATOM 0 HG12 VAL A 48 -1.498 0.775 -3.151 1.00 0.36 H new ATOM 0 HG13 VAL A 48 -0.302 0.713 -4.468 1.00 0.36 H new ATOM 0 HG21 VAL A 48 1.869 2.146 -2.967 1.00 0.37 H new ATOM 0 HG22 VAL A 48 1.439 2.537 -4.649 1.00 0.37 H new ATOM 0 HG23 VAL A 48 1.476 3.822 -3.419 1.00 0.37 H new ATOM 713 N ILE A 49 -0.111 4.251 -6.176 1.00 0.31 N ATOM 714 CA ILE A 49 0.254 4.404 -7.572 1.00 0.31 C ATOM 715 C ILE A 49 1.682 3.903 -7.714 1.00 0.34 C ATOM 716 O ILE A 49 2.530 4.260 -6.894 1.00 0.53 O ATOM 717 CB ILE A 49 0.113 5.871 -8.024 1.00 0.33 C ATOM 718 CG1 ILE A 49 -1.205 6.491 -7.525 1.00 0.36 C ATOM 719 CG2 ILE A 49 0.201 5.950 -9.556 1.00 0.47 C ATOM 720 CD1 ILE A 49 -1.407 7.927 -8.020 1.00 0.90 C ATOM 0 H ILE A 49 0.332 4.952 -5.582 1.00 0.31 H new ATOM 0 HA ILE A 49 -0.412 3.827 -8.214 1.00 0.31 H new ATOM 0 HB ILE A 49 0.929 6.445 -7.586 1.00 0.33 H new ATOM 0 HG12 ILE A 49 -2.041 5.875 -7.858 1.00 0.36 H new ATOM 0 HG13 ILE A 49 -1.217 6.482 -6.435 1.00 0.36 H new ATOM 0 HG21 ILE A 49 0.101 6.988 -9.873 1.00 0.47 H new ATOM 0 HG22 ILE A 49 1.164 5.561 -9.886 1.00 0.47 H new ATOM 0 HG23 ILE A 49 -0.600 5.357 -9.998 1.00 0.47 H new ATOM 0 HD11 ILE A 49 -2.352 8.314 -7.638 1.00 0.90 H new ATOM 0 HD12 ILE A 49 -0.588 8.553 -7.665 1.00 0.90 H new ATOM 0 HD13 ILE A 49 -1.425 7.937 -9.110 1.00 0.90 H new ATOM 732 N TYR A 50 1.946 3.067 -8.722 1.00 0.22 N ATOM 733 CA TYR A 50 3.280 2.539 -8.967 1.00 0.19 C ATOM 734 C TYR A 50 3.490 2.216 -10.438 1.00 0.19 C ATOM 735 O TYR A 50 2.534 2.155 -11.218 1.00 0.24 O ATOM 736 CB TYR A 50 3.544 1.297 -8.104 1.00 0.25 C ATOM 737 CG TYR A 50 2.435 0.258 -8.111 1.00 0.30 C ATOM 738 CD1 TYR A 50 2.107 -0.445 -9.288 1.00 1.99 C ATOM 739 CD2 TYR A 50 1.791 -0.074 -6.908 1.00 1.66 C ATOM 740 CE1 TYR A 50 1.157 -1.480 -9.255 1.00 2.03 C ATOM 741 CE2 TYR A 50 0.906 -1.163 -6.861 1.00 1.64 C ATOM 742 CZ TYR A 50 0.569 -1.852 -8.037 1.00 0.41 C ATOM 743 OH TYR A 50 -0.172 -2.996 -7.965 1.00 0.48 O ATOM 0 H TYR A 50 1.242 2.742 -9.385 1.00 0.22 H new ATOM 0 HA TYR A 50 3.994 3.314 -8.688 1.00 0.19 H new ATOM 0 HB2 TYR A 50 4.465 0.825 -8.447 1.00 0.25 H new ATOM 0 HB3 TYR A 50 3.714 1.618 -7.076 1.00 0.25 H new ATOM 0 HD1 TYR A 50 2.588 -0.187 -10.220 1.00 1.99 H new ATOM 0 HD2 TYR A 50 1.977 0.509 -6.018 1.00 1.66 H new ATOM 0 HE1 TYR A 50 0.880 -1.989 -10.167 1.00 2.03 H new ATOM 0 HE2 TYR A 50 0.483 -1.472 -5.917 1.00 1.64 H new ATOM 0 HH TYR A 50 -0.508 -3.111 -7.052 1.00 0.48 H new ATOM 753 N ASP A 51 4.756 1.980 -10.784 1.00 0.21 N ATOM 754 CA ASP A 51 5.188 1.584 -12.102 1.00 0.28 C ATOM 755 C ASP A 51 5.383 0.062 -12.151 1.00 0.26 C ATOM 756 O ASP A 51 6.305 -0.436 -11.502 1.00 0.23 O ATOM 757 CB ASP A 51 6.498 2.308 -12.406 1.00 0.35 C ATOM 758 CG ASP A 51 6.860 2.102 -13.866 1.00 0.49 C ATOM 759 OD1 ASP A 51 6.939 0.914 -14.244 1.00 1.26 O ATOM 760 OD2 ASP A 51 7.010 3.119 -14.577 1.00 1.46 O ATOM 0 H ASP A 51 5.527 2.066 -10.122 1.00 0.21 H new ATOM 0 HA ASP A 51 4.439 1.849 -12.848 1.00 0.28 H new ATOM 0 HB2 ASP A 51 6.397 3.372 -12.191 1.00 0.35 H new ATOM 0 HB3 ASP A 51 7.294 1.928 -11.765 1.00 0.35 H new ATOM 765 N PRO A 52 4.582 -0.690 -12.928 1.00 0.33 N ATOM 766 CA PRO A 52 4.666 -2.142 -13.032 1.00 0.37 C ATOM 767 C PRO A 52 5.924 -2.643 -13.749 1.00 0.38 C ATOM 768 O PRO A 52 6.012 -3.838 -14.026 1.00 0.48 O ATOM 769 CB PRO A 52 3.381 -2.567 -13.751 1.00 0.50 C ATOM 770 CG PRO A 52 3.093 -1.375 -14.659 1.00 0.53 C ATOM 771 CD PRO A 52 3.551 -0.184 -13.817 1.00 0.42 C ATOM 0 HA PRO A 52 4.752 -2.590 -12.042 1.00 0.37 H new ATOM 0 HB2 PRO A 52 3.521 -3.485 -14.321 1.00 0.50 H new ATOM 0 HB3 PRO A 52 2.566 -2.748 -13.050 1.00 0.50 H new ATOM 0 HG2 PRO A 52 3.643 -1.441 -15.598 1.00 0.53 H new ATOM 0 HG3 PRO A 52 2.035 -1.307 -14.913 1.00 0.53 H new ATOM 0 HD2 PRO A 52 3.940 0.614 -14.450 1.00 0.42 H new ATOM 0 HD3 PRO A 52 2.719 0.235 -13.250 1.00 0.42 H new ATOM 779 N ALA A 53 6.905 -1.780 -14.030 1.00 0.35 N ATOM 780 CA ALA A 53 8.187 -2.221 -14.566 1.00 0.40 C ATOM 781 C ALA A 53 9.028 -2.709 -13.393 1.00 0.34 C ATOM 782 O ALA A 53 9.546 -3.824 -13.391 1.00 0.42 O ATOM 783 CB ALA A 53 8.886 -1.076 -15.308 1.00 0.47 C ATOM 0 H ALA A 53 6.831 -0.772 -13.893 1.00 0.35 H new ATOM 0 HA ALA A 53 8.045 -3.026 -15.287 1.00 0.40 H new ATOM 0 HB1 ALA A 53 9.841 -1.426 -15.700 1.00 0.47 H new ATOM 0 HB2 ALA A 53 8.257 -0.739 -16.132 1.00 0.47 H new ATOM 0 HB3 ALA A 53 9.058 -0.248 -14.620 1.00 0.47 H new ATOM 789 N GLU A 54 9.118 -1.847 -12.382 1.00 0.30 N ATOM 790 CA GLU A 54 9.884 -2.048 -11.168 1.00 0.35 C ATOM 791 C GLU A 54 9.017 -2.647 -10.056 1.00 0.41 C ATOM 792 O GLU A 54 9.520 -3.267 -9.120 1.00 0.76 O ATOM 793 CB GLU A 54 10.385 -0.672 -10.725 1.00 0.39 C ATOM 794 CG GLU A 54 11.412 -0.048 -11.681 1.00 0.47 C ATOM 795 CD GLU A 54 12.753 -0.771 -11.635 1.00 1.56 C ATOM 796 OE1 GLU A 54 13.383 -0.729 -10.556 1.00 2.32 O ATOM 797 OE2 GLU A 54 13.129 -1.344 -12.679 1.00 3.12 O ATOM 0 H GLU A 54 8.634 -0.949 -12.394 1.00 0.30 H new ATOM 0 HA GLU A 54 10.704 -2.740 -11.358 1.00 0.35 H new ATOM 0 HB2 GLU A 54 9.533 0.002 -10.632 1.00 0.39 H new ATOM 0 HB3 GLU A 54 10.831 -0.760 -9.734 1.00 0.39 H new ATOM 0 HG2 GLU A 54 11.022 -0.074 -12.698 1.00 0.47 H new ATOM 0 HG3 GLU A 54 11.557 1.001 -11.422 1.00 0.47 H new ATOM 804 N THR A 55 7.718 -2.345 -10.071 1.00 0.25 N ATOM 805 CA THR A 55 6.853 -2.388 -8.903 1.00 0.21 C ATOM 806 C THR A 55 5.383 -2.703 -9.115 1.00 0.28 C ATOM 807 O THR A 55 4.669 -2.002 -9.819 1.00 0.48 O ATOM 808 CB THR A 55 6.998 -1.078 -8.161 1.00 0.30 C ATOM 809 OG1 THR A 55 8.339 -0.953 -7.748 1.00 0.48 O ATOM 810 CG2 THR A 55 6.247 -1.048 -6.849 1.00 0.37 C ATOM 0 H THR A 55 7.231 -2.057 -10.920 1.00 0.25 H new ATOM 0 HA THR A 55 7.201 -3.251 -8.336 1.00 0.21 H new ATOM 0 HB THR A 55 6.633 -0.309 -8.842 1.00 0.30 H new ATOM 0 HG1 THR A 55 8.411 -0.235 -7.085 1.00 0.48 H new ATOM 0 HG21 THR A 55 6.393 -0.081 -6.368 1.00 0.37 H new ATOM 0 HG22 THR A 55 5.184 -1.204 -7.034 1.00 0.37 H new ATOM 0 HG23 THR A 55 6.621 -1.837 -6.197 1.00 0.37 H new ATOM 818 N GLY A 56 4.890 -3.659 -8.327 1.00 0.25 N ATOM 819 CA GLY A 56 3.480 -3.733 -8.046 1.00 0.43 C ATOM 820 C GLY A 56 3.229 -4.577 -6.808 1.00 0.29 C ATOM 821 O GLY A 56 4.144 -4.889 -6.038 1.00 0.21 O ATOM 0 H GLY A 56 5.453 -4.383 -7.880 1.00 0.25 H new ATOM 0 HA2 GLY A 56 3.079 -2.730 -7.897 1.00 0.43 H new ATOM 0 HA3 GLY A 56 2.955 -4.163 -8.899 1.00 0.43 H new ATOM 825 N THR A 57 1.958 -4.948 -6.663 1.00 0.30 N ATOM 826 CA THR A 57 1.364 -5.726 -5.589 1.00 0.33 C ATOM 827 C THR A 57 2.274 -6.878 -5.137 1.00 0.29 C ATOM 828 O THR A 57 2.403 -7.119 -3.944 1.00 0.30 O ATOM 829 CB THR A 57 -0.061 -6.127 -6.017 1.00 0.44 C ATOM 830 OG1 THR A 57 -0.778 -6.740 -4.971 1.00 1.04 O ATOM 831 CG2 THR A 57 -0.128 -6.959 -7.302 1.00 0.41 C ATOM 0 H THR A 57 1.260 -4.686 -7.359 1.00 0.30 H new ATOM 0 HA THR A 57 1.268 -5.130 -4.682 1.00 0.33 H new ATOM 0 HB THR A 57 -0.550 -5.183 -6.256 1.00 0.44 H new ATOM 0 HG1 THR A 57 -0.370 -7.605 -4.758 1.00 1.04 H new ATOM 0 HG21 THR A 57 -1.168 -7.196 -7.528 1.00 0.41 H new ATOM 0 HG22 THR A 57 0.302 -6.390 -8.126 1.00 0.41 H new ATOM 0 HG23 THR A 57 0.434 -7.883 -7.167 1.00 0.41 H new ATOM 839 N ALA A 58 2.967 -7.541 -6.067 1.00 0.29 N ATOM 840 CA ALA A 58 3.956 -8.569 -5.760 1.00 0.30 C ATOM 841 C ALA A 58 4.965 -8.136 -4.683 1.00 0.25 C ATOM 842 O ALA A 58 5.148 -8.821 -3.678 1.00 0.30 O ATOM 843 CB ALA A 58 4.688 -8.938 -7.056 1.00 0.32 C ATOM 0 H ALA A 58 2.853 -7.374 -7.067 1.00 0.29 H new ATOM 0 HA ALA A 58 3.429 -9.431 -5.349 1.00 0.30 H new ATOM 0 HB1 ALA A 58 5.433 -9.706 -6.847 1.00 0.32 H new ATOM 0 HB2 ALA A 58 3.970 -9.316 -7.784 1.00 0.32 H new ATOM 0 HB3 ALA A 58 5.182 -8.054 -7.459 1.00 0.32 H new ATOM 849 N ALA A 59 5.652 -7.015 -4.911 1.00 0.19 N ATOM 850 CA ALA A 59 6.673 -6.489 -4.013 1.00 0.17 C ATOM 851 C ALA A 59 5.995 -5.899 -2.789 1.00 0.16 C ATOM 852 O ALA A 59 6.481 -5.964 -1.661 1.00 0.18 O ATOM 853 CB ALA A 59 7.485 -5.422 -4.755 1.00 0.18 C ATOM 0 H ALA A 59 5.509 -6.439 -5.741 1.00 0.19 H new ATOM 0 HA ALA A 59 7.348 -7.282 -3.691 1.00 0.17 H new ATOM 0 HB1 ALA A 59 8.252 -5.022 -4.092 1.00 0.18 H new ATOM 0 HB2 ALA A 59 7.958 -5.868 -5.630 1.00 0.18 H new ATOM 0 HB3 ALA A 59 6.823 -4.616 -5.072 1.00 0.18 H new ATOM 859 N ILE A 60 4.859 -5.269 -3.060 1.00 0.16 N ATOM 860 CA ILE A 60 4.120 -4.528 -2.082 1.00 0.16 C ATOM 861 C ILE A 60 3.607 -5.444 -0.974 1.00 0.17 C ATOM 862 O ILE A 60 3.947 -5.183 0.172 1.00 0.21 O ATOM 863 CB ILE A 60 3.119 -3.637 -2.834 1.00 0.24 C ATOM 864 CG1 ILE A 60 3.777 -2.261 -3.014 1.00 0.35 C ATOM 865 CG2 ILE A 60 1.742 -3.523 -2.180 1.00 0.27 C ATOM 866 CD1 ILE A 60 3.510 -1.636 -4.378 1.00 0.58 C ATOM 0 H ILE A 60 4.430 -5.267 -3.985 1.00 0.16 H new ATOM 0 HA ILE A 60 4.730 -3.833 -1.505 1.00 0.16 H new ATOM 0 HB ILE A 60 2.904 -4.106 -3.794 1.00 0.24 H new ATOM 0 HG12 ILE A 60 3.414 -1.588 -2.237 1.00 0.35 H new ATOM 0 HG13 ILE A 60 4.853 -2.360 -2.872 1.00 0.35 H new ATOM 0 HG21 ILE A 60 1.106 -2.875 -2.782 1.00 0.27 H new ATOM 0 HG22 ILE A 60 1.289 -4.512 -2.110 1.00 0.27 H new ATOM 0 HG23 ILE A 60 1.848 -3.101 -1.181 1.00 0.27 H new ATOM 0 HD11 ILE A 60 4.004 -0.666 -4.437 1.00 0.58 H new ATOM 0 HD12 ILE A 60 3.898 -2.289 -5.160 1.00 0.58 H new ATOM 0 HD13 ILE A 60 2.437 -1.505 -4.515 1.00 0.58 H new ATOM 878 N GLN A 61 2.888 -6.533 -1.265 1.00 0.17 N ATOM 879 CA GLN A 61 2.503 -7.505 -0.241 1.00 0.17 C ATOM 880 C GLN A 61 3.697 -7.871 0.647 1.00 0.18 C ATOM 881 O GLN A 61 3.597 -7.768 1.865 1.00 0.20 O ATOM 882 CB GLN A 61 1.958 -8.796 -0.851 1.00 0.20 C ATOM 883 CG GLN A 61 0.444 -8.868 -1.060 1.00 0.30 C ATOM 884 CD GLN A 61 -0.016 -8.161 -2.324 1.00 0.43 C ATOM 885 OE1 GLN A 61 -0.292 -8.801 -3.336 1.00 0.97 O ATOM 886 NE2 GLN A 61 -0.110 -6.838 -2.288 1.00 0.32 N ATOM 0 H GLN A 61 2.561 -6.762 -2.204 1.00 0.17 H new ATOM 0 HA GLN A 61 1.722 -7.027 0.351 1.00 0.17 H new ATOM 0 HB2 GLN A 61 2.443 -8.949 -1.815 1.00 0.20 H new ATOM 0 HB3 GLN A 61 2.254 -9.627 -0.211 1.00 0.20 H new ATOM 0 HG2 GLN A 61 0.138 -9.913 -1.103 1.00 0.30 H new ATOM 0 HG3 GLN A 61 -0.057 -8.425 -0.200 1.00 0.30 H new ATOM 0 HE21 GLN A 61 0.126 -6.333 -1.434 1.00 0.32 H new ATOM 0 HE22 GLN A 61 -0.418 -6.326 -3.115 1.00 0.32 H new ATOM 895 N GLU A 62 4.812 -8.285 0.037 1.00 0.18 N ATOM 896 CA GLU A 62 6.069 -8.522 0.741 1.00 0.26 C ATOM 897 C GLU A 62 6.356 -7.485 1.815 1.00 0.30 C ATOM 898 O GLU A 62 6.532 -7.801 2.993 1.00 0.38 O ATOM 899 CB GLU A 62 7.233 -8.585 -0.266 1.00 0.35 C ATOM 900 CG GLU A 62 8.233 -9.700 0.029 1.00 0.58 C ATOM 901 CD GLU A 62 9.090 -9.354 1.253 1.00 1.37 C ATOM 902 OE1 GLU A 62 9.726 -8.277 1.225 1.00 2.52 O ATOM 903 OE2 GLU A 62 9.093 -10.136 2.231 1.00 1.96 O ATOM 0 H GLU A 62 4.865 -8.465 -0.966 1.00 0.18 H new ATOM 0 HA GLU A 62 5.970 -9.479 1.253 1.00 0.26 H new ATOM 0 HB2 GLU A 62 6.829 -8.726 -1.268 1.00 0.35 H new ATOM 0 HB3 GLU A 62 7.756 -7.629 -0.265 1.00 0.35 H new ATOM 0 HG2 GLU A 62 7.701 -10.635 0.205 1.00 0.58 H new ATOM 0 HG3 GLU A 62 8.875 -9.857 -0.838 1.00 0.58 H new ATOM 910 N LYS A 63 6.415 -6.224 1.403 1.00 0.27 N ATOM 911 CA LYS A 63 6.752 -5.189 2.341 1.00 0.28 C ATOM 912 C LYS A 63 5.610 -4.981 3.329 1.00 0.28 C ATOM 913 O LYS A 63 5.883 -4.832 4.513 1.00 0.32 O ATOM 914 CB LYS A 63 7.174 -3.940 1.569 1.00 0.27 C ATOM 915 CG LYS A 63 8.690 -3.730 1.694 1.00 0.29 C ATOM 916 CD LYS A 63 9.447 -4.914 1.059 1.00 0.40 C ATOM 917 CE LYS A 63 10.969 -4.750 1.098 1.00 1.33 C ATOM 918 NZ LYS A 63 11.413 -3.574 0.328 1.00 2.99 N ATOM 0 H LYS A 63 6.237 -5.910 0.449 1.00 0.27 H new ATOM 0 HA LYS A 63 7.606 -5.471 2.957 1.00 0.28 H new ATOM 0 HB2 LYS A 63 6.898 -4.041 0.519 1.00 0.27 H new ATOM 0 HB3 LYS A 63 6.645 -3.068 1.955 1.00 0.27 H new ATOM 0 HG2 LYS A 63 8.977 -2.800 1.203 1.00 0.29 H new ATOM 0 HG3 LYS A 63 8.966 -3.634 2.744 1.00 0.29 H new ATOM 0 HD2 LYS A 63 9.174 -5.832 1.579 1.00 0.40 H new ATOM 0 HD3 LYS A 63 9.127 -5.027 0.023 1.00 0.40 H new ATOM 0 HE2 LYS A 63 11.298 -4.652 2.133 1.00 1.33 H new ATOM 0 HE3 LYS A 63 11.442 -5.647 0.697 1.00 1.33 H new ATOM 0 HZ1 LYS A 63 12.233 -3.832 -0.257 1.00 2.99 H new ATOM 0 HZ2 LYS A 63 10.639 -3.248 -0.285 1.00 2.99 H new ATOM 0 HZ3 LYS A 63 11.681 -2.811 0.982 1.00 2.99 H new ATOM 932 N ILE A 64 4.350 -5.014 2.893 1.00 0.24 N ATOM 933 CA ILE A 64 3.208 -4.864 3.774 1.00 0.22 C ATOM 934 C ILE A 64 3.287 -5.891 4.926 1.00 0.19 C ATOM 935 O ILE A 64 3.133 -5.537 6.098 1.00 0.21 O ATOM 936 CB ILE A 64 1.894 -4.998 2.984 1.00 0.22 C ATOM 937 CG1 ILE A 64 1.622 -3.881 1.967 1.00 0.27 C ATOM 938 CG2 ILE A 64 0.746 -5.037 3.989 1.00 0.23 C ATOM 939 CD1 ILE A 64 1.405 -2.522 2.612 1.00 0.36 C ATOM 0 H ILE A 64 4.100 -5.146 1.913 1.00 0.24 H new ATOM 0 HA ILE A 64 3.226 -3.866 4.212 1.00 0.22 H new ATOM 0 HB ILE A 64 1.981 -5.911 2.395 1.00 0.22 H new ATOM 0 HG12 ILE A 64 2.461 -3.817 1.274 1.00 0.27 H new ATOM 0 HG13 ILE A 64 0.742 -4.141 1.378 1.00 0.27 H new ATOM 0 HG21 ILE A 64 -0.200 -5.132 3.457 1.00 0.23 H new ATOM 0 HG22 ILE A 64 0.875 -5.890 4.655 1.00 0.23 H new ATOM 0 HG23 ILE A 64 0.743 -4.117 4.574 1.00 0.23 H new ATOM 0 HD11 ILE A 64 1.218 -1.778 1.838 1.00 0.36 H new ATOM 0 HD12 ILE A 64 0.548 -2.571 3.283 1.00 0.36 H new ATOM 0 HD13 ILE A 64 2.294 -2.242 3.178 1.00 0.36 H new ATOM 951 N GLU A 65 3.574 -7.156 4.596 1.00 0.18 N ATOM 952 CA GLU A 65 3.823 -8.202 5.579 1.00 0.17 C ATOM 953 C GLU A 65 4.910 -7.750 6.558 1.00 0.21 C ATOM 954 O GLU A 65 4.760 -7.872 7.771 1.00 0.27 O ATOM 955 CB GLU A 65 4.213 -9.494 4.849 1.00 0.20 C ATOM 956 CG GLU A 65 3.001 -10.230 4.251 1.00 0.26 C ATOM 957 CD GLU A 65 2.236 -11.082 5.263 1.00 0.47 C ATOM 958 OE1 GLU A 65 2.593 -11.034 6.459 1.00 1.31 O ATOM 959 OE2 GLU A 65 1.314 -11.792 4.808 1.00 1.57 O ATOM 0 H GLU A 65 3.639 -7.479 3.631 1.00 0.18 H new ATOM 0 HA GLU A 65 2.921 -8.397 6.160 1.00 0.17 H new ATOM 0 HB2 GLU A 65 4.918 -9.257 4.052 1.00 0.20 H new ATOM 0 HB3 GLU A 65 4.728 -10.157 5.544 1.00 0.20 H new ATOM 0 HG2 GLU A 65 2.320 -9.497 3.818 1.00 0.26 H new ATOM 0 HG3 GLU A 65 3.341 -10.869 3.436 1.00 0.26 H new ATOM 966 N LYS A 66 6.002 -7.178 6.045 1.00 0.24 N ATOM 967 CA LYS A 66 7.132 -6.756 6.857 1.00 0.29 C ATOM 968 C LYS A 66 6.752 -5.589 7.772 1.00 0.25 C ATOM 969 O LYS A 66 7.180 -5.538 8.922 1.00 0.34 O ATOM 970 CB LYS A 66 8.293 -6.365 5.939 1.00 0.43 C ATOM 971 CG LYS A 66 9.660 -6.756 6.528 1.00 0.65 C ATOM 972 CD LYS A 66 10.304 -7.905 5.736 1.00 1.42 C ATOM 973 CE LYS A 66 9.483 -9.208 5.778 1.00 2.31 C ATOM 974 NZ LYS A 66 9.871 -10.151 4.706 1.00 3.92 N ATOM 0 H LYS A 66 6.122 -6.996 5.049 1.00 0.24 H new ATOM 0 HA LYS A 66 7.436 -7.585 7.496 1.00 0.29 H new ATOM 0 HB2 LYS A 66 8.166 -6.848 4.970 1.00 0.43 H new ATOM 0 HB3 LYS A 66 8.269 -5.289 5.765 1.00 0.43 H new ATOM 0 HG2 LYS A 66 10.322 -5.890 6.520 1.00 0.65 H new ATOM 0 HG3 LYS A 66 9.537 -7.054 7.569 1.00 0.65 H new ATOM 0 HD2 LYS A 66 10.430 -7.596 4.698 1.00 1.42 H new ATOM 0 HD3 LYS A 66 11.300 -8.098 6.134 1.00 1.42 H new ATOM 0 HE2 LYS A 66 9.617 -9.688 6.747 1.00 2.31 H new ATOM 0 HE3 LYS A 66 8.423 -8.970 5.684 1.00 2.31 H new ATOM 0 HZ1 LYS A 66 9.748 -11.128 5.041 1.00 3.92 H new ATOM 0 HZ2 LYS A 66 9.271 -9.993 3.871 1.00 3.92 H new ATOM 0 HZ3 LYS A 66 10.867 -9.996 4.451 1.00 3.92 H new ATOM 988 N LEU A 67 5.943 -4.656 7.260 1.00 0.22 N ATOM 989 CA LEU A 67 5.318 -3.595 8.027 1.00 0.27 C ATOM 990 C LEU A 67 4.483 -4.171 9.179 1.00 0.29 C ATOM 991 O LEU A 67 4.200 -3.452 10.135 1.00 0.34 O ATOM 992 CB LEU A 67 4.467 -2.725 7.082 1.00 0.26 C ATOM 993 CG LEU A 67 5.197 -1.573 6.375 1.00 0.37 C ATOM 994 CD1 LEU A 67 5.776 -0.577 7.379 1.00 0.97 C ATOM 995 CD2 LEU A 67 6.279 -1.982 5.374 1.00 0.59 C ATOM 0 H LEU A 67 5.703 -4.625 6.269 1.00 0.22 H new ATOM 0 HA LEU A 67 6.087 -2.969 8.479 1.00 0.27 H new ATOM 0 HB2 LEU A 67 4.031 -3.372 6.321 1.00 0.26 H new ATOM 0 HB3 LEU A 67 3.640 -2.305 7.655 1.00 0.26 H new ATOM 0 HG LEU A 67 4.413 -1.104 5.781 1.00 0.37 H new ATOM 0 HD11 LEU A 67 6.285 0.225 6.844 1.00 0.97 H new ATOM 0 HD12 LEU A 67 4.970 -0.157 7.981 1.00 0.97 H new ATOM 0 HD13 LEU A 67 6.486 -1.087 8.030 1.00 0.97 H new ATOM 0 HD21 LEU A 67 6.726 -1.089 4.937 1.00 0.59 H new ATOM 0 HD22 LEU A 67 7.049 -2.560 5.886 1.00 0.59 H new ATOM 0 HD23 LEU A 67 5.834 -2.589 4.585 1.00 0.59 H new ATOM 1007 N GLY A 68 4.099 -5.450 9.106 1.00 0.29 N ATOM 1008 CA GLY A 68 3.429 -6.162 10.177 1.00 0.33 C ATOM 1009 C GLY A 68 1.920 -6.146 9.980 1.00 0.29 C ATOM 1010 O GLY A 68 1.179 -6.197 10.959 1.00 0.35 O ATOM 0 H GLY A 68 4.253 -6.024 8.277 1.00 0.29 H new ATOM 0 HA2 GLY A 68 3.784 -7.192 10.212 1.00 0.33 H new ATOM 0 HA3 GLY A 68 3.679 -5.706 11.135 1.00 0.33 H new ATOM 1014 N TYR A 69 1.459 -6.068 8.725 1.00 0.24 N ATOM 1015 CA TYR A 69 0.039 -6.108 8.409 1.00 0.28 C ATOM 1016 C TYR A 69 -0.146 -6.989 7.186 1.00 0.25 C ATOM 1017 O TYR A 69 0.815 -7.273 6.482 1.00 0.23 O ATOM 1018 CB TYR A 69 -0.481 -4.692 8.140 1.00 0.31 C ATOM 1019 CG TYR A 69 -0.302 -3.740 9.304 1.00 0.35 C ATOM 1020 CD1 TYR A 69 0.946 -3.131 9.515 1.00 1.46 C ATOM 1021 CD2 TYR A 69 -1.388 -3.405 10.131 1.00 1.74 C ATOM 1022 CE1 TYR A 69 1.117 -2.211 10.558 1.00 1.45 C ATOM 1023 CE2 TYR A 69 -1.227 -2.448 11.149 1.00 1.79 C ATOM 1024 CZ TYR A 69 0.028 -1.855 11.370 1.00 0.52 C ATOM 1025 OH TYR A 69 0.168 -0.875 12.310 1.00 0.63 O ATOM 0 H TYR A 69 2.063 -5.976 7.908 1.00 0.24 H new ATOM 0 HA TYR A 69 -0.526 -6.516 9.247 1.00 0.28 H new ATOM 0 HB2 TYR A 69 0.034 -4.286 7.269 1.00 0.31 H new ATOM 0 HB3 TYR A 69 -1.540 -4.746 7.888 1.00 0.31 H new ATOM 0 HD1 TYR A 69 1.778 -3.373 8.870 1.00 1.46 H new ATOM 0 HD2 TYR A 69 -2.346 -3.882 9.985 1.00 1.74 H new ATOM 0 HE1 TYR A 69 2.088 -1.775 10.738 1.00 1.45 H new ATOM 0 HE2 TYR A 69 -2.070 -2.168 11.763 1.00 1.79 H new ATOM 0 HH TYR A 69 -0.681 -0.752 12.784 1.00 0.63 H new ATOM 1035 N HIS A 70 -1.385 -7.395 6.918 1.00 0.34 N ATOM 1036 CA HIS A 70 -1.753 -8.113 5.719 1.00 0.31 C ATOM 1037 C HIS A 70 -2.768 -7.287 4.940 1.00 0.30 C ATOM 1038 O HIS A 70 -3.760 -6.803 5.487 1.00 0.33 O ATOM 1039 CB HIS A 70 -2.229 -9.545 6.000 1.00 0.49 C ATOM 1040 CG HIS A 70 -2.883 -9.877 7.315 1.00 1.52 C ATOM 1041 ND1 HIS A 70 -2.915 -11.123 7.898 1.00 3.10 N ATOM 1042 CD2 HIS A 70 -3.614 -9.042 8.105 1.00 2.09 C ATOM 1043 CE1 HIS A 70 -3.658 -11.031 9.014 1.00 3.92 C ATOM 1044 NE2 HIS A 70 -4.114 -9.778 9.181 1.00 3.30 N ATOM 0 H HIS A 70 -2.171 -7.226 7.546 1.00 0.34 H new ATOM 0 HA HIS A 70 -0.864 -8.244 5.102 1.00 0.31 H new ATOM 0 HB2 HIS A 70 -2.932 -9.813 5.212 1.00 0.49 H new ATOM 0 HB3 HIS A 70 -1.365 -10.201 5.893 1.00 0.49 H new ATOM 0 HD2 HIS A 70 -3.779 -7.989 7.929 1.00 2.09 H new ATOM 0 HE1 HIS A 70 -3.861 -11.852 9.685 1.00 3.92 H new ATOM 0 HE2 HIS A 70 -4.704 -9.435 9.939 1.00 3.30 H new ATOM 1052 N VAL A 71 -2.464 -7.118 3.656 1.00 0.31 N ATOM 1053 CA VAL A 71 -3.324 -6.488 2.664 1.00 0.29 C ATOM 1054 C VAL A 71 -4.107 -7.550 1.893 1.00 0.31 C ATOM 1055 O VAL A 71 -3.613 -8.663 1.716 1.00 0.42 O ATOM 1056 CB VAL A 71 -2.487 -5.564 1.768 1.00 0.31 C ATOM 1057 CG1 VAL A 71 -1.544 -6.317 0.825 1.00 0.40 C ATOM 1058 CG2 VAL A 71 -3.353 -4.584 0.986 1.00 0.35 C ATOM 0 H VAL A 71 -1.575 -7.430 3.265 1.00 0.31 H new ATOM 0 HA VAL A 71 -4.070 -5.859 3.151 1.00 0.29 H new ATOM 0 HB VAL A 71 -1.860 -4.996 2.455 1.00 0.31 H new ATOM 0 HG11 VAL A 71 -0.984 -5.602 0.222 1.00 0.40 H new ATOM 0 HG12 VAL A 71 -0.850 -6.920 1.410 1.00 0.40 H new ATOM 0 HG13 VAL A 71 -2.126 -6.966 0.171 1.00 0.40 H new ATOM 0 HG21 VAL A 71 -2.718 -3.951 0.366 1.00 0.35 H new ATOM 0 HG22 VAL A 71 -4.045 -5.137 0.350 1.00 0.35 H new ATOM 0 HG23 VAL A 71 -3.917 -3.962 1.681 1.00 0.35 H new ATOM 1068 N VAL A 72 -5.324 -7.215 1.455 1.00 0.26 N ATOM 1069 CA VAL A 72 -6.206 -8.133 0.735 1.00 0.37 C ATOM 1070 C VAL A 72 -6.461 -7.624 -0.681 1.00 0.55 C ATOM 1071 O VAL A 72 -6.788 -6.455 -0.874 1.00 1.00 O ATOM 1072 CB VAL A 72 -7.536 -8.329 1.478 1.00 0.52 C ATOM 1073 CG1 VAL A 72 -7.388 -9.293 2.643 1.00 0.74 C ATOM 1074 CG2 VAL A 72 -8.095 -7.036 2.058 1.00 0.81 C ATOM 0 H VAL A 72 -5.727 -6.288 1.593 1.00 0.26 H new ATOM 0 HA VAL A 72 -5.707 -9.100 0.679 1.00 0.37 H new ATOM 0 HB VAL A 72 -8.216 -8.719 0.721 1.00 0.52 H new ATOM 0 HG11 VAL A 72 -8.349 -9.407 3.145 1.00 0.74 H new ATOM 0 HG12 VAL A 72 -7.054 -10.262 2.273 1.00 0.74 H new ATOM 0 HG13 VAL A 72 -6.654 -8.902 3.348 1.00 0.74 H new ATOM 0 HG21 VAL A 72 -9.035 -7.243 2.570 1.00 0.81 H new ATOM 0 HG22 VAL A 72 -7.381 -6.616 2.767 1.00 0.81 H new ATOM 0 HG23 VAL A 72 -8.270 -6.322 1.253 1.00 0.81 H new