USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=17 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= 0.386 USER MOD Set 1.2: A 61 GLN :FLIP amide:sc= 0.487 F(o=-0.063,f=0.87) USER MOD Set 2.1: A 38 ASN : amide:sc= -0.0518 X(o=-0.48,f=-0.53) USER MOD Set 2.2: A 47 ASN : amide:sc= -0.427 K(o=-0.48,f=-3.1!) USER MOD Set 3.1: A 5 GLN :FLIP amide:sc= 1.01 F(o=-2.4!,f=2.1) USER MOD Set 3.2: A 35 THR OG1 : rot -155:sc= 1.05 USER MOD Set 4.1: A 11 GLN : amide:sc= -1.33 K(o=-1,f=-2.9) USER MOD Set 4.2: A 45 THR OG1 : rot -172:sc= 0.292 USER MOD Single : A 6 LYS NZ :NH3+ 167:sc= 1.24 (180deg=1.06) USER MOD Single : A 10 MET CE :methyl -133:sc= 0 (180deg=-0.96) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00546) USER MOD Single : A 29 LYS NZ :NH3+ -169:sc= 1.86 (180deg=1.51) USER MOD Single : A 31 MET CE :methyl -179:sc= 0 (180deg=-0.00105) USER MOD Single : A 40 ASN : amide:sc= -0.145 K(o=-0.15,f=-1.9!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 165:sc= 0 USER MOD Single : A 55 THR OG1 : rot 48:sc= 0.466 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ -131:sc= 0.495 (180deg=-0.96!) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HE2:sc= -4.31! C(o=-4.3!,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 65 N GLN A 5 2.216 3.535 -15.461 1.00 0.41 N ATOM 66 CA GLN A 5 1.922 3.398 -14.044 1.00 0.38 C ATOM 67 C GLN A 5 0.422 3.383 -13.786 1.00 0.38 C ATOM 68 O GLN A 5 -0.365 3.808 -14.630 1.00 0.42 O ATOM 69 CB GLN A 5 2.625 4.516 -13.271 1.00 0.32 C ATOM 70 CG GLN A 5 2.097 5.921 -13.595 1.00 0.28 C ATOM 71 CD GLN A 5 3.086 6.970 -13.112 1.00 0.47 C ATOM 72 OE1 GLN A 5 3.642 6.779 -11.921 1.00 0.97 O flip ATOM 73 NE2 GLN A 5 3.379 7.933 -13.812 1.00 0.53 N flip ATOM 0 HA GLN A 5 2.303 2.440 -13.691 1.00 0.38 H new ATOM 0 HB2 GLN A 5 2.512 4.333 -12.202 1.00 0.32 H new ATOM 0 HB3 GLN A 5 3.692 4.480 -13.489 1.00 0.32 H new ATOM 0 HG2 GLN A 5 1.942 6.022 -14.669 1.00 0.28 H new ATOM 0 HG3 GLN A 5 1.129 6.074 -13.118 1.00 0.28 H new ATOM 0 HE21 GLN A 5 2.936 8.055 -14.723 1.00 0.53 H new ATOM 0 HE22 GLN A 5 4.066 8.612 -13.484 1.00 0.53 H new ATOM 82 N LYS A 6 0.023 2.910 -12.603 1.00 0.37 N ATOM 83 CA LYS A 6 -1.366 2.868 -12.197 1.00 0.41 C ATOM 84 C LYS A 6 -1.497 2.889 -10.675 1.00 0.39 C ATOM 85 O LYS A 6 -0.580 2.534 -9.937 1.00 0.38 O ATOM 86 CB LYS A 6 -2.058 1.632 -12.800 1.00 0.43 C ATOM 87 CG LYS A 6 -3.070 1.992 -13.894 1.00 0.69 C ATOM 88 CD LYS A 6 -4.398 2.483 -13.285 1.00 1.85 C ATOM 89 CE LYS A 6 -5.472 2.889 -14.306 1.00 2.22 C ATOM 90 NZ LYS A 6 -6.713 3.364 -13.642 1.00 3.32 N ATOM 0 H LYS A 6 0.667 2.545 -11.901 1.00 0.37 H new ATOM 0 HA LYS A 6 -1.864 3.760 -12.577 1.00 0.41 H new ATOM 0 HB2 LYS A 6 -1.303 0.965 -13.216 1.00 0.43 H new ATOM 0 HB3 LYS A 6 -2.567 1.083 -12.007 1.00 0.43 H new ATOM 0 HG2 LYS A 6 -2.654 2.767 -14.538 1.00 0.69 H new ATOM 0 HG3 LYS A 6 -3.255 1.121 -14.523 1.00 0.69 H new ATOM 0 HD2 LYS A 6 -4.802 1.695 -12.650 1.00 1.85 H new ATOM 0 HD3 LYS A 6 -4.190 3.337 -12.640 1.00 1.85 H new ATOM 0 HE2 LYS A 6 -5.081 3.676 -14.951 1.00 2.22 H new ATOM 0 HE3 LYS A 6 -5.705 2.038 -14.946 1.00 2.22 H new ATOM 0 HZ1 LYS A 6 -7.324 3.831 -14.342 1.00 3.32 H new ATOM 0 HZ2 LYS A 6 -7.217 2.554 -13.228 1.00 3.32 H new ATOM 0 HZ3 LYS A 6 -6.468 4.040 -12.891 1.00 3.32 H new ATOM 104 N GLU A 7 -2.696 3.305 -10.278 1.00 0.43 N ATOM 105 CA GLU A 7 -3.312 3.382 -8.965 1.00 0.45 C ATOM 106 C GLU A 7 -3.902 2.002 -8.655 1.00 0.51 C ATOM 107 O GLU A 7 -4.833 1.569 -9.335 1.00 0.88 O ATOM 108 CB GLU A 7 -4.437 4.458 -9.011 1.00 0.43 C ATOM 109 CG GLU A 7 -5.040 4.589 -10.430 1.00 0.53 C ATOM 110 CD GLU A 7 -6.355 5.325 -10.592 1.00 1.06 C ATOM 111 OE1 GLU A 7 -6.677 6.179 -9.743 1.00 2.12 O ATOM 112 OE2 GLU A 7 -6.982 5.016 -11.634 1.00 2.30 O ATOM 0 H GLU A 7 -3.352 3.646 -10.981 1.00 0.43 H new ATOM 0 HA GLU A 7 -2.592 3.659 -8.195 1.00 0.45 H new ATOM 0 HB2 GLU A 7 -5.223 4.194 -8.304 1.00 0.43 H new ATOM 0 HB3 GLU A 7 -4.034 5.420 -8.696 1.00 0.43 H new ATOM 0 HG2 GLU A 7 -4.302 5.087 -11.059 1.00 0.53 H new ATOM 0 HG3 GLU A 7 -5.172 3.583 -10.828 1.00 0.53 H new ATOM 119 N ILE A 8 -3.372 1.303 -7.650 1.00 0.30 N ATOM 120 CA ILE A 8 -4.014 0.161 -7.041 1.00 0.34 C ATOM 121 C ILE A 8 -4.771 0.706 -5.829 1.00 0.30 C ATOM 122 O ILE A 8 -4.316 1.674 -5.221 1.00 0.32 O ATOM 123 CB ILE A 8 -2.931 -0.871 -6.659 1.00 0.44 C ATOM 124 CG1 ILE A 8 -3.283 -2.304 -7.069 1.00 0.60 C ATOM 125 CG2 ILE A 8 -2.506 -0.807 -5.184 1.00 0.54 C ATOM 126 CD1 ILE A 8 -4.644 -2.725 -6.533 1.00 2.46 C ATOM 0 H ILE A 8 -2.467 1.528 -7.236 1.00 0.30 H new ATOM 0 HA ILE A 8 -4.711 -0.352 -7.704 1.00 0.34 H new ATOM 0 HB ILE A 8 -2.064 -0.572 -7.248 1.00 0.44 H new ATOM 0 HG12 ILE A 8 -3.280 -2.383 -8.156 1.00 0.60 H new ATOM 0 HG13 ILE A 8 -2.519 -2.987 -6.698 1.00 0.60 H new ATOM 0 HG21 ILE A 8 -1.743 -1.561 -4.992 1.00 0.54 H new ATOM 0 HG22 ILE A 8 -2.102 0.181 -4.964 1.00 0.54 H new ATOM 0 HG23 ILE A 8 -3.371 -0.995 -4.548 1.00 0.54 H new ATOM 0 HD11 ILE A 8 -4.858 -3.747 -6.845 1.00 2.46 H new ATOM 0 HD12 ILE A 8 -4.639 -2.672 -5.444 1.00 2.46 H new ATOM 0 HD13 ILE A 8 -5.412 -2.058 -6.925 1.00 2.46 H new ATOM 138 N ALA A 9 -5.889 0.076 -5.471 1.00 0.31 N ATOM 139 CA ALA A 9 -6.709 0.396 -4.307 1.00 0.29 C ATOM 140 C ALA A 9 -7.151 -0.913 -3.659 1.00 0.32 C ATOM 141 O ALA A 9 -7.698 -1.764 -4.359 1.00 0.38 O ATOM 142 CB ALA A 9 -7.911 1.244 -4.730 1.00 0.31 C ATOM 0 H ALA A 9 -6.263 -0.706 -6.009 1.00 0.31 H new ATOM 0 HA ALA A 9 -6.138 0.978 -3.584 1.00 0.29 H new ATOM 0 HB1 ALA A 9 -8.517 1.478 -3.855 1.00 0.31 H new ATOM 0 HB2 ALA A 9 -7.561 2.170 -5.187 1.00 0.31 H new ATOM 0 HB3 ALA A 9 -8.512 0.689 -5.450 1.00 0.31 H new ATOM 148 N MET A 10 -6.855 -1.108 -2.370 1.00 0.31 N ATOM 149 CA MET A 10 -7.058 -2.382 -1.695 1.00 0.36 C ATOM 150 C MET A 10 -7.176 -2.208 -0.170 1.00 0.40 C ATOM 151 O MET A 10 -6.840 -1.154 0.370 1.00 0.43 O ATOM 152 CB MET A 10 -5.920 -3.322 -2.095 1.00 0.40 C ATOM 153 CG MET A 10 -4.567 -2.752 -1.676 1.00 0.45 C ATOM 154 SD MET A 10 -3.143 -3.599 -2.394 1.00 1.15 S ATOM 155 CE MET A 10 -1.838 -2.445 -1.934 1.00 0.88 C ATOM 0 H MET A 10 -6.467 -0.381 -1.769 1.00 0.31 H new ATOM 0 HA MET A 10 -8.006 -2.821 -2.007 1.00 0.36 H new ATOM 0 HB2 MET A 10 -6.068 -4.297 -1.630 1.00 0.40 H new ATOM 0 HB3 MET A 10 -5.935 -3.478 -3.174 1.00 0.40 H new ATOM 0 HG2 MET A 10 -4.528 -1.700 -1.957 1.00 0.45 H new ATOM 0 HG3 MET A 10 -4.490 -2.795 -0.590 1.00 0.45 H new ATOM 0 HE1 MET A 10 -1.204 -2.249 -2.799 1.00 0.88 H new ATOM 0 HE2 MET A 10 -2.283 -1.511 -1.591 1.00 0.88 H new ATOM 0 HE3 MET A 10 -1.237 -2.876 -1.133 1.00 0.88 H new ATOM 165 N GLN A 11 -7.634 -3.265 0.509 1.00 0.42 N ATOM 166 CA GLN A 11 -8.027 -3.279 1.916 1.00 0.39 C ATOM 167 C GLN A 11 -6.897 -3.902 2.739 1.00 0.42 C ATOM 168 O GLN A 11 -6.299 -4.891 2.307 1.00 0.54 O ATOM 169 CB GLN A 11 -9.317 -4.098 2.123 1.00 0.41 C ATOM 170 CG GLN A 11 -10.569 -3.672 1.336 1.00 0.46 C ATOM 171 CD GLN A 11 -10.388 -3.632 -0.183 1.00 1.35 C ATOM 172 OE1 GLN A 11 -10.737 -2.646 -0.828 1.00 3.28 O ATOM 173 NE2 GLN A 11 -9.813 -4.686 -0.769 1.00 0.59 N ATOM 0 H GLN A 11 -7.745 -4.178 0.067 1.00 0.42 H new ATOM 0 HA GLN A 11 -8.215 -2.255 2.237 1.00 0.39 H new ATOM 0 HB2 GLN A 11 -9.099 -5.136 1.871 1.00 0.41 H new ATOM 0 HB3 GLN A 11 -9.563 -4.073 3.184 1.00 0.41 H new ATOM 0 HG2 GLN A 11 -11.381 -4.359 1.573 1.00 0.46 H new ATOM 0 HG3 GLN A 11 -10.877 -2.684 1.677 1.00 0.46 H new ATOM 0 HE21 GLN A 11 -9.533 -5.491 -0.209 1.00 0.59 H new ATOM 0 HE22 GLN A 11 -9.654 -4.685 -1.776 1.00 0.59 H new ATOM 182 N VAL A 12 -6.618 -3.347 3.925 1.00 0.45 N ATOM 183 CA VAL A 12 -5.534 -3.799 4.790 1.00 0.45 C ATOM 184 C VAL A 12 -6.091 -4.278 6.122 1.00 0.51 C ATOM 185 O VAL A 12 -7.019 -3.681 6.658 1.00 0.86 O ATOM 186 CB VAL A 12 -4.496 -2.689 5.018 1.00 0.53 C ATOM 187 CG1 VAL A 12 -3.120 -3.300 5.270 1.00 0.56 C ATOM 188 CG2 VAL A 12 -4.346 -1.768 3.809 1.00 0.61 C ATOM 0 H VAL A 12 -7.147 -2.564 4.310 1.00 0.45 H new ATOM 0 HA VAL A 12 -5.032 -4.628 4.292 1.00 0.45 H new ATOM 0 HB VAL A 12 -4.854 -2.116 5.873 1.00 0.53 H new ATOM 0 HG11 VAL A 12 -2.392 -2.504 5.430 1.00 0.56 H new ATOM 0 HG12 VAL A 12 -3.161 -3.937 6.153 1.00 0.56 H new ATOM 0 HG13 VAL A 12 -2.823 -3.895 4.407 1.00 0.56 H new ATOM 0 HG21 VAL A 12 -3.601 -1.003 4.025 1.00 0.61 H new ATOM 0 HG22 VAL A 12 -4.028 -2.351 2.945 1.00 0.61 H new ATOM 0 HG23 VAL A 12 -5.303 -1.292 3.593 1.00 0.61 H new ATOM 198 N SER A 13 -5.513 -5.341 6.673 1.00 0.44 N ATOM 199 CA SER A 13 -5.859 -5.811 8.001 1.00 0.47 C ATOM 200 C SER A 13 -5.003 -5.053 9.011 1.00 0.49 C ATOM 201 O SER A 13 -3.782 -5.180 8.985 1.00 0.72 O ATOM 202 CB SER A 13 -5.607 -7.315 8.068 1.00 0.83 C ATOM 203 OG SER A 13 -6.329 -7.889 9.138 1.00 1.01 O ATOM 0 H SER A 13 -4.794 -5.896 6.209 1.00 0.44 H new ATOM 0 HA SER A 13 -6.910 -5.632 8.229 1.00 0.47 H new ATOM 0 HB2 SER A 13 -5.904 -7.782 7.129 1.00 0.83 H new ATOM 0 HB3 SER A 13 -4.542 -7.506 8.196 1.00 0.83 H new ATOM 0 HG SER A 13 -6.159 -8.854 9.167 1.00 1.01 H new ATOM 299 N ALA A 22 -1.564 4.737 6.852 1.00 0.55 N ATOM 300 CA ALA A 22 -0.683 5.812 6.448 1.00 0.40 C ATOM 301 C ALA A 22 0.789 5.396 6.562 1.00 0.37 C ATOM 302 O ALA A 22 1.520 5.479 5.578 1.00 0.34 O ATOM 303 CB ALA A 22 -1.003 7.032 7.311 1.00 0.47 C ATOM 0 HA ALA A 22 -0.845 6.058 5.399 1.00 0.40 H new ATOM 0 HB1 ALA A 22 -0.352 7.859 7.027 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -2.043 7.321 7.161 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -0.842 6.787 8.361 1.00 0.47 H new ATOM 309 N ARG A 23 1.237 4.956 7.744 1.00 0.40 N ATOM 310 CA ARG A 23 2.607 4.480 7.950 1.00 0.42 C ATOM 311 C ARG A 23 2.914 3.298 7.029 1.00 0.36 C ATOM 312 O ARG A 23 3.936 3.304 6.344 1.00 0.42 O ATOM 313 CB ARG A 23 2.815 4.082 9.418 1.00 0.55 C ATOM 314 CG ARG A 23 2.655 5.245 10.410 1.00 0.81 C ATOM 315 CD ARG A 23 3.954 5.993 10.722 1.00 1.28 C ATOM 316 NE ARG A 23 3.744 6.879 11.879 1.00 2.19 N ATOM 317 CZ ARG A 23 4.679 7.648 12.459 1.00 2.85 C ATOM 318 NH1 ARG A 23 5.897 7.738 11.915 1.00 3.08 N ATOM 319 NH2 ARG A 23 4.389 8.318 13.580 1.00 3.95 N ATOM 0 H ARG A 23 0.659 4.921 8.583 1.00 0.40 H new ATOM 0 HA ARG A 23 3.294 5.290 7.705 1.00 0.42 H new ATOM 0 HB2 ARG A 23 2.103 3.298 9.675 1.00 0.55 H new ATOM 0 HB3 ARG A 23 3.812 3.657 9.531 1.00 0.55 H new ATOM 0 HG2 ARG A 23 1.930 5.953 10.008 1.00 0.81 H new ATOM 0 HG3 ARG A 23 2.240 4.858 11.341 1.00 0.81 H new ATOM 0 HD2 ARG A 23 4.753 5.283 10.934 1.00 1.28 H new ATOM 0 HD3 ARG A 23 4.268 6.576 9.856 1.00 1.28 H new ATOM 0 HE ARG A 23 2.805 6.911 12.275 1.00 2.19 H new ATOM 0 HH11 ARG A 23 6.114 7.223 11.062 1.00 3.08 H new ATOM 0 HH12 ARG A 23 6.610 8.322 12.353 1.00 3.08 H new ATOM 0 HH21 ARG A 23 3.459 8.244 13.992 1.00 3.95 H new ATOM 0 HH22 ARG A 23 5.098 8.903 14.022 1.00 3.95 H new ATOM 333 N ILE A 24 2.027 2.299 7.017 1.00 0.30 N ATOM 334 CA ILE A 24 2.117 1.119 6.169 1.00 0.33 C ATOM 335 C ILE A 24 2.469 1.562 4.746 1.00 0.29 C ATOM 336 O ILE A 24 3.514 1.195 4.204 1.00 0.33 O ATOM 337 CB ILE A 24 0.788 0.327 6.222 1.00 0.35 C ATOM 338 CG1 ILE A 24 0.550 -0.320 7.601 1.00 0.47 C ATOM 339 CG2 ILE A 24 0.773 -0.775 5.155 1.00 0.48 C ATOM 340 CD1 ILE A 24 -0.911 -0.730 7.889 1.00 0.58 C ATOM 0 H ILE A 24 1.203 2.294 7.618 1.00 0.30 H new ATOM 0 HA ILE A 24 2.902 0.451 6.524 1.00 0.33 H new ATOM 0 HB ILE A 24 -0.009 1.046 6.033 1.00 0.35 H new ATOM 0 HG12 ILE A 24 1.182 -1.204 7.684 1.00 0.47 H new ATOM 0 HG13 ILE A 24 0.874 0.378 8.373 1.00 0.47 H new ATOM 0 HG21 ILE A 24 -0.169 -1.320 5.208 1.00 0.48 H new ATOM 0 HG22 ILE A 24 0.877 -0.326 4.167 1.00 0.48 H new ATOM 0 HG23 ILE A 24 1.601 -1.462 5.330 1.00 0.48 H new ATOM 0 HD11 ILE A 24 -0.975 -1.175 8.882 1.00 0.58 H new ATOM 0 HD12 ILE A 24 -1.552 0.151 7.844 1.00 0.58 H new ATOM 0 HD13 ILE A 24 -1.239 -1.455 7.144 1.00 0.58 H new ATOM 352 N GLU A 25 1.608 2.388 4.153 1.00 0.23 N ATOM 353 CA GLU A 25 1.764 2.760 2.763 1.00 0.19 C ATOM 354 C GLU A 25 2.966 3.687 2.583 1.00 0.20 C ATOM 355 O GLU A 25 3.660 3.621 1.574 1.00 0.27 O ATOM 356 CB GLU A 25 0.492 3.437 2.243 1.00 0.21 C ATOM 357 CG GLU A 25 0.161 2.937 0.826 1.00 0.25 C ATOM 358 CD GLU A 25 -0.367 1.501 0.792 1.00 1.14 C ATOM 359 OE1 GLU A 25 -0.392 0.863 1.868 1.00 2.31 O ATOM 360 OE2 GLU A 25 -0.738 1.063 -0.316 1.00 2.28 O ATOM 0 H GLU A 25 0.802 2.806 4.617 1.00 0.23 H new ATOM 0 HA GLU A 25 1.938 1.852 2.186 1.00 0.19 H new ATOM 0 HB2 GLU A 25 -0.341 3.226 2.914 1.00 0.21 H new ATOM 0 HB3 GLU A 25 0.626 4.519 2.232 1.00 0.21 H new ATOM 0 HG2 GLU A 25 -0.581 3.599 0.380 1.00 0.25 H new ATOM 0 HG3 GLU A 25 1.057 3.001 0.208 1.00 0.25 H new ATOM 367 N LYS A 26 3.233 4.574 3.547 1.00 0.19 N ATOM 368 CA LYS A 26 4.420 5.406 3.514 1.00 0.22 C ATOM 369 C LYS A 26 5.688 4.547 3.488 1.00 0.25 C ATOM 370 O LYS A 26 6.689 4.936 2.889 1.00 0.33 O ATOM 371 CB LYS A 26 4.405 6.383 4.691 1.00 0.35 C ATOM 372 CG LYS A 26 3.607 7.658 4.375 1.00 0.44 C ATOM 373 CD LYS A 26 4.441 8.593 3.480 1.00 0.59 C ATOM 374 CE LYS A 26 3.759 9.940 3.197 1.00 0.73 C ATOM 375 NZ LYS A 26 3.625 10.780 4.406 1.00 1.26 N ATOM 0 H LYS A 26 2.635 4.728 4.359 1.00 0.19 H new ATOM 0 HA LYS A 26 4.421 5.993 2.596 1.00 0.22 H new ATOM 0 HB2 LYS A 26 3.973 5.892 5.563 1.00 0.35 H new ATOM 0 HB3 LYS A 26 5.429 6.652 4.951 1.00 0.35 H new ATOM 0 HG2 LYS A 26 2.674 7.398 3.874 1.00 0.44 H new ATOM 0 HG3 LYS A 26 3.341 8.169 5.300 1.00 0.44 H new ATOM 0 HD2 LYS A 26 5.404 8.776 3.957 1.00 0.59 H new ATOM 0 HD3 LYS A 26 4.644 8.092 2.534 1.00 0.59 H new ATOM 0 HE2 LYS A 26 4.333 10.482 2.446 1.00 0.73 H new ATOM 0 HE3 LYS A 26 2.771 9.760 2.774 1.00 0.73 H new ATOM 0 HZ1 LYS A 26 3.189 11.689 4.150 1.00 1.26 H new ATOM 0 HZ2 LYS A 26 3.026 10.293 5.103 1.00 1.26 H new ATOM 0 HZ3 LYS A 26 4.565 10.950 4.817 1.00 1.26 H new ATOM 389 N GLY A 27 5.641 3.362 4.094 1.00 0.25 N ATOM 390 CA GLY A 27 6.643 2.342 3.862 1.00 0.29 C ATOM 391 C GLY A 27 6.757 2.023 2.367 1.00 0.28 C ATOM 392 O GLY A 27 7.846 2.087 1.798 1.00 0.32 O ATOM 0 H GLY A 27 4.911 3.090 4.753 1.00 0.25 H new ATOM 0 HA2 GLY A 27 7.607 2.680 4.241 1.00 0.29 H new ATOM 0 HA3 GLY A 27 6.383 1.438 4.413 1.00 0.29 H new ATOM 396 N LEU A 28 5.642 1.716 1.698 1.00 0.25 N ATOM 397 CA LEU A 28 5.661 1.445 0.266 1.00 0.25 C ATOM 398 C LEU A 28 6.103 2.645 -0.565 1.00 0.23 C ATOM 399 O LEU A 28 6.715 2.448 -1.606 1.00 0.24 O ATOM 400 CB LEU A 28 4.308 0.961 -0.231 1.00 0.26 C ATOM 401 CG LEU A 28 3.901 -0.378 0.384 1.00 0.28 C ATOM 402 CD1 LEU A 28 2.468 -0.626 -0.086 1.00 0.32 C ATOM 403 CD2 LEU A 28 4.881 -1.513 0.027 1.00 0.29 C ATOM 0 H LEU A 28 4.719 1.650 2.128 1.00 0.25 H new ATOM 0 HA LEU A 28 6.401 0.656 0.132 1.00 0.25 H new ATOM 0 HB2 LEU A 28 3.550 1.709 0.002 1.00 0.26 H new ATOM 0 HB3 LEU A 28 4.337 0.864 -1.316 1.00 0.26 H new ATOM 0 HG LEU A 28 3.942 -0.352 1.473 1.00 0.28 H new ATOM 0 HD11 LEU A 28 2.111 -1.573 0.319 1.00 0.32 H new ATOM 0 HD12 LEU A 28 1.826 0.183 0.262 1.00 0.32 H new ATOM 0 HD13 LEU A 28 2.444 -0.665 -1.175 1.00 0.32 H new ATOM 0 HD21 LEU A 28 4.546 -2.442 0.489 1.00 0.29 H new ATOM 0 HD22 LEU A 28 4.915 -1.637 -1.055 1.00 0.29 H new ATOM 0 HD23 LEU A 28 5.876 -1.264 0.395 1.00 0.29 H new ATOM 415 N LYS A 29 5.850 3.878 -0.117 1.00 0.22 N ATOM 416 CA LYS A 29 6.410 5.080 -0.732 1.00 0.26 C ATOM 417 C LYS A 29 7.948 5.018 -0.821 1.00 0.27 C ATOM 418 O LYS A 29 8.530 5.758 -1.613 1.00 0.32 O ATOM 419 CB LYS A 29 5.849 6.341 -0.047 1.00 0.38 C ATOM 420 CG LYS A 29 6.637 7.650 -0.218 1.00 0.72 C ATOM 421 CD LYS A 29 6.483 8.281 -1.604 1.00 1.50 C ATOM 422 CE LYS A 29 5.039 8.761 -1.792 1.00 1.29 C ATOM 423 NZ LYS A 29 4.892 9.757 -2.874 1.00 1.89 N ATOM 0 H LYS A 29 5.249 4.069 0.685 1.00 0.22 H new ATOM 0 HA LYS A 29 6.088 5.137 -1.772 1.00 0.26 H new ATOM 0 HB2 LYS A 29 4.838 6.505 -0.420 1.00 0.38 H new ATOM 0 HB3 LYS A 29 5.765 6.135 1.020 1.00 0.38 H new ATOM 0 HG2 LYS A 29 6.307 8.364 0.536 1.00 0.72 H new ATOM 0 HG3 LYS A 29 7.693 7.456 -0.032 1.00 0.72 H new ATOM 0 HD2 LYS A 29 7.172 9.118 -1.712 1.00 1.50 H new ATOM 0 HD3 LYS A 29 6.739 7.555 -2.376 1.00 1.50 H new ATOM 0 HE2 LYS A 29 4.403 7.903 -2.008 1.00 1.29 H new ATOM 0 HE3 LYS A 29 4.683 9.194 -0.857 1.00 1.29 H new ATOM 0 HZ1 LYS A 29 3.942 10.178 -2.831 1.00 1.89 H new ATOM 0 HZ2 LYS A 29 5.607 10.503 -2.759 1.00 1.89 H new ATOM 0 HZ3 LYS A 29 5.023 9.291 -3.795 1.00 1.89 H new ATOM 437 N ARG A 30 8.622 4.159 -0.044 1.00 0.26 N ATOM 438 CA ARG A 30 10.056 3.923 -0.200 1.00 0.28 C ATOM 439 C ARG A 30 10.407 2.880 -1.282 1.00 0.27 C ATOM 440 O ARG A 30 11.575 2.786 -1.652 1.00 0.38 O ATOM 441 CB ARG A 30 10.691 3.556 1.161 1.00 0.41 C ATOM 442 CG ARG A 30 11.654 4.643 1.667 1.00 0.75 C ATOM 443 CD ARG A 30 10.906 5.668 2.533 1.00 0.89 C ATOM 444 NE ARG A 30 11.517 7.008 2.435 1.00 1.66 N ATOM 445 CZ ARG A 30 11.665 7.911 3.421 1.00 2.16 C ATOM 446 NH1 ARG A 30 11.409 7.589 4.695 1.00 2.63 N ATOM 447 NH2 ARG A 30 12.066 9.152 3.122 1.00 2.98 N ATOM 0 H ARG A 30 8.190 3.615 0.703 1.00 0.26 H new ATOM 0 HA ARG A 30 10.484 4.860 -0.556 1.00 0.28 H new ATOM 0 HB2 ARG A 30 9.902 3.401 1.897 1.00 0.41 H new ATOM 0 HB3 ARG A 30 11.229 2.613 1.066 1.00 0.41 H new ATOM 0 HG2 ARG A 30 12.455 4.185 2.247 1.00 0.75 H new ATOM 0 HG3 ARG A 30 12.121 5.146 0.820 1.00 0.75 H new ATOM 0 HD2 ARG A 30 9.863 5.719 2.219 1.00 0.89 H new ATOM 0 HD3 ARG A 30 10.911 5.340 3.572 1.00 0.89 H new ATOM 0 HE ARG A 30 11.866 7.280 1.516 1.00 1.66 H new ATOM 0 HH11 ARG A 30 11.097 6.647 4.930 1.00 2.63 H new ATOM 0 HH12 ARG A 30 11.526 8.286 5.431 1.00 2.63 H new ATOM 0 HH21 ARG A 30 12.257 9.407 2.153 1.00 2.98 H new ATOM 0 HH22 ARG A 30 12.181 9.843 3.863 1.00 2.98 H new ATOM 461 N MET A 31 9.460 2.067 -1.768 1.00 0.21 N ATOM 462 CA MET A 31 9.762 0.958 -2.677 1.00 0.21 C ATOM 463 C MET A 31 10.029 1.435 -4.118 1.00 0.22 C ATOM 464 O MET A 31 9.313 2.300 -4.626 1.00 0.24 O ATOM 465 CB MET A 31 8.641 -0.092 -2.632 1.00 0.28 C ATOM 466 CG MET A 31 8.644 -0.843 -1.295 1.00 0.46 C ATOM 467 SD MET A 31 10.087 -1.905 -1.008 1.00 1.39 S ATOM 468 CE MET A 31 9.705 -3.296 -2.097 1.00 1.97 C ATOM 0 H MET A 31 8.470 2.160 -1.543 1.00 0.21 H new ATOM 0 HA MET A 31 10.686 0.494 -2.331 1.00 0.21 H new ATOM 0 HB2 MET A 31 7.676 0.394 -2.778 1.00 0.28 H new ATOM 0 HB3 MET A 31 8.768 -0.800 -3.451 1.00 0.28 H new ATOM 0 HG2 MET A 31 8.583 -0.114 -0.487 1.00 0.46 H new ATOM 0 HG3 MET A 31 7.745 -1.456 -1.239 1.00 0.46 H new ATOM 0 HE1 MET A 31 10.492 -4.046 -2.019 1.00 1.97 H new ATOM 0 HE2 MET A 31 8.753 -3.738 -1.803 1.00 1.97 H new ATOM 0 HE3 MET A 31 9.639 -2.945 -3.127 1.00 1.97 H new ATOM 478 N PRO A 32 11.046 0.875 -4.795 1.00 0.27 N ATOM 479 CA PRO A 32 11.482 1.326 -6.109 1.00 0.35 C ATOM 480 C PRO A 32 10.408 1.056 -7.163 1.00 0.36 C ATOM 481 O PRO A 32 10.265 -0.076 -7.610 1.00 0.55 O ATOM 482 CB PRO A 32 12.766 0.536 -6.401 1.00 0.45 C ATOM 483 CG PRO A 32 12.583 -0.751 -5.596 1.00 0.41 C ATOM 484 CD PRO A 32 11.850 -0.255 -4.352 1.00 0.30 C ATOM 0 HA PRO A 32 11.660 2.401 -6.134 1.00 0.35 H new ATOM 0 HB2 PRO A 32 12.878 0.331 -7.466 1.00 0.45 H new ATOM 0 HB3 PRO A 32 13.655 1.083 -6.087 1.00 0.45 H new ATOM 0 HG2 PRO A 32 12.001 -1.493 -6.142 1.00 0.41 H new ATOM 0 HG3 PRO A 32 13.538 -1.215 -5.348 1.00 0.41 H new ATOM 0 HD2 PRO A 32 11.223 -1.039 -3.928 1.00 0.30 H new ATOM 0 HD3 PRO A 32 12.554 0.045 -3.576 1.00 0.30 H new ATOM 492 N GLY A 33 9.645 2.084 -7.543 1.00 0.25 N ATOM 493 CA GLY A 33 8.642 2.034 -8.596 1.00 0.22 C ATOM 494 C GLY A 33 7.342 2.665 -8.113 1.00 0.21 C ATOM 495 O GLY A 33 6.458 2.955 -8.917 1.00 0.24 O ATOM 0 H GLY A 33 9.715 3.004 -7.107 1.00 0.25 H new ATOM 0 HA2 GLY A 33 9.004 2.560 -9.479 1.00 0.22 H new ATOM 0 HA3 GLY A 33 8.465 1.000 -8.891 1.00 0.22 H new ATOM 499 N VAL A 34 7.211 2.898 -6.804 1.00 0.21 N ATOM 500 CA VAL A 34 6.118 3.684 -6.266 1.00 0.22 C ATOM 501 C VAL A 34 6.195 5.128 -6.764 1.00 0.22 C ATOM 502 O VAL A 34 7.279 5.672 -6.964 1.00 0.24 O ATOM 503 CB VAL A 34 6.155 3.592 -4.738 1.00 0.23 C ATOM 504 CG1 VAL A 34 7.290 4.458 -4.176 1.00 0.27 C ATOM 505 CG2 VAL A 34 4.801 3.975 -4.130 1.00 0.31 C ATOM 0 H VAL A 34 7.859 2.546 -6.099 1.00 0.21 H new ATOM 0 HA VAL A 34 5.163 3.290 -6.613 1.00 0.22 H new ATOM 0 HB VAL A 34 6.354 2.557 -4.460 1.00 0.23 H new ATOM 0 HG11 VAL A 34 7.302 4.381 -3.089 1.00 0.27 H new ATOM 0 HG12 VAL A 34 8.243 4.112 -4.575 1.00 0.27 H new ATOM 0 HG13 VAL A 34 7.132 5.497 -4.465 1.00 0.27 H new ATOM 0 HG21 VAL A 34 4.856 3.901 -3.044 1.00 0.31 H new ATOM 0 HG22 VAL A 34 4.552 4.998 -4.412 1.00 0.31 H new ATOM 0 HG23 VAL A 34 4.031 3.299 -4.501 1.00 0.31 H new ATOM 515 N THR A 35 5.031 5.750 -6.938 1.00 0.29 N ATOM 516 CA THR A 35 4.875 7.175 -7.172 1.00 0.39 C ATOM 517 C THR A 35 4.231 7.845 -5.963 1.00 0.35 C ATOM 518 O THR A 35 4.863 8.711 -5.352 1.00 0.41 O ATOM 519 CB THR A 35 4.146 7.460 -8.497 1.00 0.50 C ATOM 520 OG1 THR A 35 3.959 6.253 -9.217 1.00 0.53 O ATOM 521 CG2 THR A 35 4.996 8.387 -9.372 1.00 0.50 C ATOM 0 H THR A 35 4.141 5.253 -6.918 1.00 0.29 H new ATOM 0 HA THR A 35 5.863 7.621 -7.288 1.00 0.39 H new ATOM 0 HB THR A 35 3.187 7.922 -8.264 1.00 0.50 H new ATOM 0 HG1 THR A 35 3.879 6.452 -10.173 1.00 0.53 H new ATOM 0 HG21 THR A 35 4.473 8.584 -10.308 1.00 0.50 H new ATOM 0 HG22 THR A 35 5.167 9.327 -8.847 1.00 0.50 H new ATOM 0 HG23 THR A 35 5.953 7.910 -9.584 1.00 0.50 H new ATOM 529 N ASP A 36 3.007 7.454 -5.575 1.00 0.28 N ATOM 530 CA ASP A 36 2.372 8.091 -4.423 1.00 0.22 C ATOM 531 C ASP A 36 1.337 7.244 -3.697 1.00 0.27 C ATOM 532 O ASP A 36 0.698 6.400 -4.312 1.00 0.54 O ATOM 533 CB ASP A 36 1.821 9.486 -4.764 1.00 0.39 C ATOM 534 CG ASP A 36 1.556 10.296 -3.502 1.00 1.29 C ATOM 535 OD1 ASP A 36 2.303 10.041 -2.525 1.00 2.53 O ATOM 536 OD2 ASP A 36 0.674 11.173 -3.545 1.00 2.14 O ATOM 0 H ASP A 36 2.457 6.724 -6.028 1.00 0.28 H new ATOM 0 HA ASP A 36 3.185 8.206 -3.706 1.00 0.22 H new ATOM 0 HB2 ASP A 36 2.532 10.016 -5.397 1.00 0.39 H new ATOM 0 HB3 ASP A 36 0.898 9.386 -5.336 1.00 0.39 H new ATOM 541 N ALA A 37 1.219 7.459 -2.381 1.00 0.21 N ATOM 542 CA ALA A 37 0.346 6.714 -1.481 1.00 0.29 C ATOM 543 C ALA A 37 -0.812 7.591 -0.996 1.00 0.38 C ATOM 544 O ALA A 37 -0.615 8.774 -0.727 1.00 0.70 O ATOM 545 CB ALA A 37 1.174 6.231 -0.293 1.00 0.53 C ATOM 0 H ALA A 37 1.751 8.185 -1.901 1.00 0.21 H new ATOM 0 HA ALA A 37 -0.081 5.863 -2.011 1.00 0.29 H new ATOM 0 HB1 ALA A 37 0.536 5.671 0.391 1.00 0.53 H new ATOM 0 HB2 ALA A 37 1.979 5.587 -0.648 1.00 0.53 H new ATOM 0 HB3 ALA A 37 1.599 7.089 0.227 1.00 0.53 H new ATOM 551 N ASN A 38 -2.013 7.018 -0.859 1.00 0.25 N ATOM 552 CA ASN A 38 -3.245 7.749 -0.592 1.00 0.40 C ATOM 553 C ASN A 38 -4.129 6.882 0.306 1.00 0.28 C ATOM 554 O ASN A 38 -4.758 5.934 -0.161 1.00 0.28 O ATOM 555 CB ASN A 38 -3.965 8.035 -1.918 1.00 0.71 C ATOM 556 CG ASN A 38 -3.203 9.012 -2.806 1.00 1.55 C ATOM 557 OD1 ASN A 38 -2.625 8.603 -3.809 1.00 3.78 O ATOM 558 ND2 ASN A 38 -3.192 10.297 -2.461 1.00 0.93 N ATOM 0 H ASN A 38 -2.153 6.010 -0.933 1.00 0.25 H new ATOM 0 HA ASN A 38 -3.029 8.696 -0.098 1.00 0.40 H new ATOM 0 HB2 ASN A 38 -4.110 7.099 -2.457 1.00 0.71 H new ATOM 0 HB3 ASN A 38 -4.956 8.439 -1.708 1.00 0.71 H new ATOM 0 HD21 ASN A 38 -2.693 10.975 -3.037 1.00 0.93 H new ATOM 0 HD22 ASN A 38 -3.683 10.604 -1.621 1.00 0.93 H new ATOM 565 N VAL A 39 -4.176 7.189 1.604 1.00 0.33 N ATOM 566 CA VAL A 39 -4.950 6.429 2.579 1.00 0.37 C ATOM 567 C VAL A 39 -6.414 6.888 2.593 1.00 0.36 C ATOM 568 O VAL A 39 -6.672 8.089 2.596 1.00 0.44 O ATOM 569 CB VAL A 39 -4.253 6.525 3.947 1.00 0.61 C ATOM 570 CG1 VAL A 39 -4.263 7.940 4.545 1.00 0.79 C ATOM 571 CG2 VAL A 39 -4.883 5.548 4.938 1.00 0.80 C ATOM 0 H VAL A 39 -3.673 7.979 2.008 1.00 0.33 H new ATOM 0 HA VAL A 39 -4.985 5.375 2.304 1.00 0.37 H new ATOM 0 HB VAL A 39 -3.210 6.263 3.769 1.00 0.61 H new ATOM 0 HG11 VAL A 39 -3.754 7.931 5.509 1.00 0.79 H new ATOM 0 HG12 VAL A 39 -3.749 8.624 3.870 1.00 0.79 H new ATOM 0 HG13 VAL A 39 -5.293 8.270 4.681 1.00 0.79 H new ATOM 0 HG21 VAL A 39 -4.378 5.629 5.900 1.00 0.80 H new ATOM 0 HG22 VAL A 39 -5.940 5.786 5.062 1.00 0.80 H new ATOM 0 HG23 VAL A 39 -4.782 4.531 4.560 1.00 0.80 H new ATOM 581 N ASN A 40 -7.368 5.945 2.593 1.00 0.34 N ATOM 582 CA ASN A 40 -8.799 6.239 2.544 1.00 0.44 C ATOM 583 C ASN A 40 -9.489 5.428 3.646 1.00 0.47 C ATOM 584 O ASN A 40 -10.251 4.496 3.388 1.00 0.40 O ATOM 585 CB ASN A 40 -9.350 5.900 1.142 1.00 0.38 C ATOM 586 CG ASN A 40 -9.448 7.102 0.203 1.00 1.79 C ATOM 587 OD1 ASN A 40 -9.453 8.254 0.624 1.00 2.42 O ATOM 588 ND2 ASN A 40 -9.548 6.843 -1.097 1.00 2.49 N ATOM 0 H ASN A 40 -7.160 4.947 2.628 1.00 0.34 H new ATOM 0 HA ASN A 40 -8.991 7.298 2.717 1.00 0.44 H new ATOM 0 HB2 ASN A 40 -8.710 5.146 0.684 1.00 0.38 H new ATOM 0 HB3 ASN A 40 -10.339 5.455 1.250 1.00 0.38 H new ATOM 0 HD21 ASN A 40 -9.631 7.610 -1.765 1.00 2.49 H new ATOM 0 HD22 ASN A 40 -9.542 5.878 -1.427 1.00 2.49 H new ATOM 595 N LEU A 41 -9.249 5.806 4.906 1.00 0.63 N ATOM 596 CA LEU A 41 -9.857 5.127 6.049 1.00 0.70 C ATOM 597 C LEU A 41 -11.377 5.274 6.058 1.00 0.73 C ATOM 598 O LEU A 41 -12.067 4.399 6.568 1.00 0.76 O ATOM 599 CB LEU A 41 -9.257 5.602 7.378 1.00 0.92 C ATOM 600 CG LEU A 41 -7.730 5.455 7.438 1.00 1.10 C ATOM 601 CD1 LEU A 41 -7.242 5.573 8.883 1.00 1.20 C ATOM 602 CD2 LEU A 41 -7.266 4.095 6.909 1.00 1.10 C ATOM 0 H LEU A 41 -8.636 6.581 5.158 1.00 0.63 H new ATOM 0 HA LEU A 41 -9.628 4.067 5.939 1.00 0.70 H new ATOM 0 HB2 LEU A 41 -9.522 6.648 7.536 1.00 0.92 H new ATOM 0 HB3 LEU A 41 -9.703 5.034 8.194 1.00 0.92 H new ATOM 0 HG LEU A 41 -7.316 6.249 6.816 1.00 1.10 H new ATOM 0 HD11 LEU A 41 -6.158 5.467 8.911 1.00 1.20 H new ATOM 0 HD12 LEU A 41 -7.522 6.548 9.283 1.00 1.20 H new ATOM 0 HD13 LEU A 41 -7.699 4.789 9.486 1.00 1.20 H new ATOM 0 HD21 LEU A 41 -6.179 4.033 6.969 1.00 1.10 H new ATOM 0 HD22 LEU A 41 -7.709 3.301 7.510 1.00 1.10 H new ATOM 0 HD23 LEU A 41 -7.579 3.982 5.871 1.00 1.10 H new ATOM 614 N ALA A 42 -11.905 6.327 5.425 1.00 0.74 N ATOM 615 CA ALA A 42 -13.337 6.486 5.203 1.00 0.80 C ATOM 616 C ALA A 42 -13.918 5.272 4.472 1.00 0.80 C ATOM 617 O ALA A 42 -15.115 5.009 4.562 1.00 0.83 O ATOM 618 CB ALA A 42 -13.581 7.760 4.390 1.00 0.82 C ATOM 0 H ALA A 42 -11.344 7.093 5.053 1.00 0.74 H new ATOM 0 HA ALA A 42 -13.837 6.564 6.168 1.00 0.80 H new ATOM 0 HB1 ALA A 42 -14.651 7.884 4.221 1.00 0.82 H new ATOM 0 HB2 ALA A 42 -13.198 8.621 4.938 1.00 0.82 H new ATOM 0 HB3 ALA A 42 -13.068 7.683 3.431 1.00 0.82 H new ATOM 624 N THR A 43 -13.070 4.553 3.733 1.00 0.79 N ATOM 625 CA THR A 43 -13.419 3.377 2.961 1.00 0.85 C ATOM 626 C THR A 43 -12.634 2.157 3.464 1.00 0.72 C ATOM 627 O THR A 43 -12.639 1.130 2.792 1.00 0.66 O ATOM 628 CB THR A 43 -13.118 3.714 1.491 1.00 0.88 C ATOM 629 OG1 THR A 43 -13.655 4.988 1.190 1.00 1.06 O ATOM 630 CG2 THR A 43 -13.704 2.717 0.492 1.00 1.04 C ATOM 0 H THR A 43 -12.081 4.792 3.659 1.00 0.79 H new ATOM 0 HA THR A 43 -14.472 3.115 3.067 1.00 0.85 H new ATOM 0 HB THR A 43 -12.033 3.681 1.390 1.00 0.88 H new ATOM 0 HG1 THR A 43 -13.465 5.210 0.255 1.00 1.06 H new ATOM 0 HG21 THR A 43 -13.448 3.025 -0.522 1.00 1.04 H new ATOM 0 HG22 THR A 43 -13.294 1.725 0.685 1.00 1.04 H new ATOM 0 HG23 THR A 43 -14.788 2.689 0.600 1.00 1.04 H new ATOM 638 N GLU A 44 -11.958 2.248 4.622 1.00 0.71 N ATOM 639 CA GLU A 44 -11.162 1.162 5.176 1.00 0.70 C ATOM 640 C GLU A 44 -10.260 0.519 4.111 1.00 0.55 C ATOM 641 O GLU A 44 -10.198 -0.703 3.984 1.00 0.79 O ATOM 642 CB GLU A 44 -12.110 0.181 5.881 1.00 0.99 C ATOM 643 CG GLU A 44 -12.583 0.771 7.216 1.00 0.94 C ATOM 644 CD GLU A 44 -13.315 -0.274 8.044 1.00 1.14 C ATOM 645 OE1 GLU A 44 -12.610 -0.998 8.780 1.00 2.18 O ATOM 646 OE2 GLU A 44 -14.556 -0.335 7.917 1.00 2.23 O ATOM 0 H GLU A 44 -11.955 3.090 5.198 1.00 0.71 H new ATOM 0 HA GLU A 44 -10.462 1.540 5.921 1.00 0.70 H new ATOM 0 HB2 GLU A 44 -12.968 -0.029 5.243 1.00 0.99 H new ATOM 0 HB3 GLU A 44 -11.601 -0.768 6.054 1.00 0.99 H new ATOM 0 HG2 GLU A 44 -11.727 1.149 7.775 1.00 0.94 H new ATOM 0 HG3 GLU A 44 -13.241 1.620 7.030 1.00 0.94 H new ATOM 653 N THR A 45 -9.548 1.356 3.349 1.00 0.27 N ATOM 654 CA THR A 45 -8.735 0.918 2.230 1.00 0.33 C ATOM 655 C THR A 45 -7.646 1.955 2.002 1.00 0.25 C ATOM 656 O THR A 45 -7.759 3.107 2.435 1.00 0.23 O ATOM 657 CB THR A 45 -9.637 0.671 0.993 1.00 0.58 C ATOM 658 OG1 THR A 45 -9.788 -0.720 0.839 1.00 1.32 O ATOM 659 CG2 THR A 45 -9.149 1.241 -0.345 1.00 0.42 C ATOM 0 H THR A 45 -9.526 2.364 3.500 1.00 0.27 H new ATOM 0 HA THR A 45 -8.243 -0.033 2.433 1.00 0.33 H new ATOM 0 HB THR A 45 -10.563 1.205 1.208 1.00 0.58 H new ATOM 0 HG1 THR A 45 -10.248 -0.908 -0.006 1.00 1.32 H new ATOM 0 HG21 THR A 45 -9.868 1.000 -1.127 1.00 0.42 H new ATOM 0 HG22 THR A 45 -9.050 2.324 -0.265 1.00 0.42 H new ATOM 0 HG23 THR A 45 -8.182 0.805 -0.595 1.00 0.42 H new ATOM 667 N VAL A 46 -6.580 1.530 1.333 1.00 0.36 N ATOM 668 CA VAL A 46 -5.489 2.386 0.929 1.00 0.33 C ATOM 669 C VAL A 46 -5.284 2.234 -0.573 1.00 0.31 C ATOM 670 O VAL A 46 -5.537 1.167 -1.137 1.00 0.33 O ATOM 671 CB VAL A 46 -4.262 2.025 1.765 1.00 0.38 C ATOM 672 CG1 VAL A 46 -3.756 0.604 1.481 1.00 0.46 C ATOM 673 CG2 VAL A 46 -3.120 3.011 1.537 1.00 0.40 C ATOM 0 H VAL A 46 -6.455 0.557 1.054 1.00 0.36 H new ATOM 0 HA VAL A 46 -5.696 3.441 1.110 1.00 0.33 H new ATOM 0 HB VAL A 46 -4.586 2.076 2.804 1.00 0.38 H new ATOM 0 HG11 VAL A 46 -2.883 0.398 2.101 1.00 0.46 H new ATOM 0 HG12 VAL A 46 -4.542 -0.115 1.711 1.00 0.46 H new ATOM 0 HG13 VAL A 46 -3.483 0.519 0.429 1.00 0.46 H new ATOM 0 HG21 VAL A 46 -2.264 2.724 2.147 1.00 0.40 H new ATOM 0 HG22 VAL A 46 -2.835 3.001 0.485 1.00 0.40 H new ATOM 0 HG23 VAL A 46 -3.444 4.014 1.816 1.00 0.40 H new ATOM 683 N ASN A 47 -4.873 3.329 -1.214 1.00 0.27 N ATOM 684 CA ASN A 47 -4.552 3.387 -2.625 1.00 0.28 C ATOM 685 C ASN A 47 -3.083 3.750 -2.767 1.00 0.26 C ATOM 686 O ASN A 47 -2.592 4.590 -2.016 1.00 0.27 O ATOM 687 CB ASN A 47 -5.472 4.405 -3.312 1.00 0.38 C ATOM 688 CG ASN A 47 -5.099 4.677 -4.769 1.00 1.01 C ATOM 689 OD1 ASN A 47 -5.754 4.185 -5.681 1.00 2.43 O ATOM 690 ND2 ASN A 47 -4.082 5.500 -5.017 1.00 0.67 N ATOM 0 H ASN A 47 -4.753 4.225 -0.742 1.00 0.27 H new ATOM 0 HA ASN A 47 -4.714 2.424 -3.109 1.00 0.28 H new ATOM 0 HB2 ASN A 47 -6.499 4.042 -3.270 1.00 0.38 H new ATOM 0 HB3 ASN A 47 -5.443 5.342 -2.757 1.00 0.38 H new ATOM 0 HD21 ASN A 47 -3.836 5.731 -5.980 1.00 0.67 H new ATOM 0 HD22 ASN A 47 -3.549 5.899 -4.244 1.00 0.67 H new ATOM 697 N VAL A 48 -2.388 3.150 -3.734 1.00 0.29 N ATOM 698 CA VAL A 48 -1.017 3.511 -4.050 1.00 0.24 C ATOM 699 C VAL A 48 -0.798 3.429 -5.559 1.00 0.24 C ATOM 700 O VAL A 48 -1.206 2.466 -6.209 1.00 0.34 O ATOM 701 CB VAL A 48 -0.012 2.709 -3.198 1.00 0.27 C ATOM 702 CG1 VAL A 48 -0.128 1.194 -3.381 1.00 0.36 C ATOM 703 CG2 VAL A 48 1.433 3.135 -3.482 1.00 0.29 C ATOM 0 H VAL A 48 -2.764 2.402 -4.316 1.00 0.29 H new ATOM 0 HA VAL A 48 -0.829 4.549 -3.774 1.00 0.24 H new ATOM 0 HB VAL A 48 -0.271 2.941 -2.165 1.00 0.27 H new ATOM 0 HG11 VAL A 48 0.609 0.694 -2.752 1.00 0.36 H new ATOM 0 HG12 VAL A 48 -1.129 0.869 -3.097 1.00 0.36 H new ATOM 0 HG13 VAL A 48 0.053 0.939 -4.425 1.00 0.36 H new ATOM 0 HG21 VAL A 48 2.113 2.549 -2.864 1.00 0.29 H new ATOM 0 HG22 VAL A 48 1.662 2.966 -4.534 1.00 0.29 H new ATOM 0 HG23 VAL A 48 1.553 4.193 -3.250 1.00 0.29 H new ATOM 713 N ILE A 49 -0.190 4.480 -6.108 1.00 0.25 N ATOM 714 CA ILE A 49 0.197 4.620 -7.496 1.00 0.23 C ATOM 715 C ILE A 49 1.630 4.113 -7.609 1.00 0.27 C ATOM 716 O ILE A 49 2.496 4.577 -6.862 1.00 0.37 O ATOM 717 CB ILE A 49 0.071 6.092 -7.933 1.00 0.24 C ATOM 718 CG1 ILE A 49 -1.377 6.596 -7.790 1.00 0.29 C ATOM 719 CG2 ILE A 49 0.506 6.263 -9.398 1.00 0.34 C ATOM 720 CD1 ILE A 49 -1.443 8.115 -7.626 1.00 0.72 C ATOM 0 H ILE A 49 0.057 5.301 -5.556 1.00 0.25 H new ATOM 0 HA ILE A 49 -0.451 4.043 -8.155 1.00 0.23 H new ATOM 0 HB ILE A 49 0.721 6.676 -7.282 1.00 0.24 H new ATOM 0 HG12 ILE A 49 -1.952 6.301 -8.668 1.00 0.29 H new ATOM 0 HG13 ILE A 49 -1.844 6.118 -6.929 1.00 0.29 H new ATOM 0 HG21 ILE A 49 0.409 7.310 -9.686 1.00 0.34 H new ATOM 0 HG22 ILE A 49 1.545 5.951 -9.508 1.00 0.34 H new ATOM 0 HG23 ILE A 49 -0.127 5.650 -10.039 1.00 0.34 H new ATOM 0 HD11 ILE A 49 -2.483 8.426 -7.529 1.00 0.72 H new ATOM 0 HD12 ILE A 49 -0.892 8.409 -6.733 1.00 0.72 H new ATOM 0 HD13 ILE A 49 -1.001 8.595 -8.499 1.00 0.72 H new ATOM 732 N TYR A 50 1.873 3.169 -8.521 1.00 0.21 N ATOM 733 CA TYR A 50 3.205 2.633 -8.789 1.00 0.19 C ATOM 734 C TYR A 50 3.356 2.246 -10.254 1.00 0.17 C ATOM 735 O TYR A 50 2.371 2.243 -11.000 1.00 0.20 O ATOM 736 CB TYR A 50 3.488 1.413 -7.904 1.00 0.18 C ATOM 737 CG TYR A 50 2.413 0.337 -7.951 1.00 0.20 C ATOM 738 CD1 TYR A 50 2.181 -0.400 -9.131 1.00 1.87 C ATOM 739 CD2 TYR A 50 1.689 0.020 -6.789 1.00 1.76 C ATOM 740 CE1 TYR A 50 1.212 -1.414 -9.157 1.00 1.95 C ATOM 741 CE2 TYR A 50 0.819 -1.084 -6.784 1.00 1.70 C ATOM 742 CZ TYR A 50 0.568 -1.792 -7.970 1.00 0.35 C ATOM 743 OH TYR A 50 -0.165 -2.941 -7.940 1.00 0.45 O ATOM 0 H TYR A 50 1.142 2.753 -9.098 1.00 0.21 H new ATOM 0 HA TYR A 50 3.926 3.417 -8.558 1.00 0.19 H new ATOM 0 HB2 TYR A 50 4.438 0.973 -8.207 1.00 0.18 H new ATOM 0 HB3 TYR A 50 3.605 1.747 -6.873 1.00 0.18 H new ATOM 0 HD1 TYR A 50 2.753 -0.182 -10.021 1.00 1.87 H new ATOM 0 HD2 TYR A 50 1.801 0.624 -5.901 1.00 1.76 H new ATOM 0 HE1 TYR A 50 0.963 -1.902 -10.088 1.00 1.95 H new ATOM 0 HE2 TYR A 50 0.342 -1.389 -5.864 1.00 1.70 H new ATOM 0 HH TYR A 50 -0.348 -3.188 -7.009 1.00 0.45 H new ATOM 753 N ASP A 51 4.582 1.862 -10.635 1.00 0.18 N ATOM 754 CA ASP A 51 4.935 1.479 -11.984 1.00 0.19 C ATOM 755 C ASP A 51 5.228 -0.026 -12.069 1.00 0.18 C ATOM 756 O ASP A 51 6.182 -0.482 -11.428 1.00 0.19 O ATOM 757 CB ASP A 51 6.153 2.294 -12.400 1.00 0.26 C ATOM 758 CG ASP A 51 6.372 2.125 -13.893 1.00 0.35 C ATOM 759 OD1 ASP A 51 6.582 0.957 -14.285 1.00 1.17 O ATOM 760 OD2 ASP A 51 6.267 3.136 -14.617 1.00 1.43 O ATOM 0 H ASP A 51 5.368 1.812 -9.986 1.00 0.18 H new ATOM 0 HA ASP A 51 4.103 1.680 -12.658 1.00 0.19 H new ATOM 0 HB2 ASP A 51 6.003 3.346 -12.158 1.00 0.26 H new ATOM 0 HB3 ASP A 51 7.034 1.963 -11.850 1.00 0.26 H new ATOM 765 N PRO A 52 4.481 -0.792 -12.888 1.00 0.26 N ATOM 766 CA PRO A 52 4.626 -2.237 -13.032 1.00 0.34 C ATOM 767 C PRO A 52 5.925 -2.656 -13.726 1.00 0.38 C ATOM 768 O PRO A 52 6.101 -3.839 -14.011 1.00 0.52 O ATOM 769 CB PRO A 52 3.392 -2.681 -13.822 1.00 0.51 C ATOM 770 CG PRO A 52 3.137 -1.488 -14.737 1.00 0.55 C ATOM 771 CD PRO A 52 3.514 -0.296 -13.856 1.00 0.38 C ATOM 0 HA PRO A 52 4.690 -2.716 -12.055 1.00 0.34 H new ATOM 0 HB2 PRO A 52 3.580 -3.593 -14.388 1.00 0.51 H new ATOM 0 HB3 PRO A 52 2.542 -2.880 -13.169 1.00 0.51 H new ATOM 0 HG2 PRO A 52 3.747 -1.533 -15.639 1.00 0.55 H new ATOM 0 HG3 PRO A 52 2.096 -1.440 -15.058 1.00 0.55 H new ATOM 0 HD2 PRO A 52 3.941 0.509 -14.454 1.00 0.38 H new ATOM 0 HD3 PRO A 52 2.635 0.110 -13.355 1.00 0.38 H new ATOM 779 N ALA A 53 6.842 -1.722 -13.990 1.00 0.35 N ATOM 780 CA ALA A 53 8.140 -2.048 -14.573 1.00 0.45 C ATOM 781 C ALA A 53 9.050 -2.577 -13.471 1.00 0.41 C ATOM 782 O ALA A 53 9.842 -3.492 -13.691 1.00 0.70 O ATOM 783 CB ALA A 53 8.753 -0.813 -15.238 1.00 0.54 C ATOM 0 H ALA A 53 6.705 -0.728 -13.807 1.00 0.35 H new ATOM 0 HA ALA A 53 8.019 -2.811 -15.342 1.00 0.45 H new ATOM 0 HB1 ALA A 53 9.720 -1.073 -15.668 1.00 0.54 H new ATOM 0 HB2 ALA A 53 8.090 -0.457 -16.026 1.00 0.54 H new ATOM 0 HB3 ALA A 53 8.886 -0.027 -14.494 1.00 0.54 H new ATOM 789 N GLU A 54 8.912 -1.981 -12.286 1.00 0.26 N ATOM 790 CA GLU A 54 9.665 -2.299 -11.090 1.00 0.25 C ATOM 791 C GLU A 54 8.732 -2.864 -10.018 1.00 0.28 C ATOM 792 O GLU A 54 8.965 -3.926 -9.444 1.00 0.47 O ATOM 793 CB GLU A 54 10.292 -1.000 -10.581 1.00 0.27 C ATOM 794 CG GLU A 54 11.474 -0.503 -11.421 1.00 0.43 C ATOM 795 CD GLU A 54 12.453 0.271 -10.543 1.00 1.58 C ATOM 796 OE1 GLU A 54 12.185 1.467 -10.302 1.00 2.77 O ATOM 797 OE2 GLU A 54 13.440 -0.360 -10.107 1.00 2.70 O ATOM 0 H GLU A 54 8.239 -1.230 -12.136 1.00 0.26 H new ATOM 0 HA GLU A 54 10.431 -3.043 -11.311 1.00 0.25 H new ATOM 0 HB2 GLU A 54 9.526 -0.225 -10.557 1.00 0.27 H new ATOM 0 HB3 GLU A 54 10.627 -1.149 -9.555 1.00 0.27 H new ATOM 0 HG2 GLU A 54 11.981 -1.349 -11.886 1.00 0.43 H new ATOM 0 HG3 GLU A 54 11.114 0.135 -12.228 1.00 0.43 H new ATOM 804 N THR A 55 7.683 -2.099 -9.734 1.00 0.46 N ATOM 805 CA THR A 55 6.713 -2.268 -8.676 1.00 0.30 C ATOM 806 C THR A 55 5.345 -2.796 -9.063 1.00 0.26 C ATOM 807 O THR A 55 4.616 -2.186 -9.836 1.00 0.49 O ATOM 808 CB THR A 55 6.574 -0.959 -7.933 1.00 0.52 C ATOM 809 OG1 THR A 55 7.773 -0.672 -7.256 1.00 0.90 O ATOM 810 CG2 THR A 55 5.619 -1.076 -6.768 1.00 0.68 C ATOM 0 H THR A 55 7.478 -1.272 -10.294 1.00 0.46 H new ATOM 0 HA THR A 55 7.119 -3.065 -8.053 1.00 0.30 H new ATOM 0 HB THR A 55 6.266 -0.230 -8.683 1.00 0.52 H new ATOM 0 HG1 THR A 55 8.530 -0.786 -7.868 1.00 0.90 H new ATOM 0 HG21 THR A 55 5.546 -0.115 -6.259 1.00 0.68 H new ATOM 0 HG22 THR A 55 4.635 -1.369 -7.133 1.00 0.68 H new ATOM 0 HG23 THR A 55 5.987 -1.829 -6.070 1.00 0.68 H new ATOM 818 N GLY A 56 4.909 -3.820 -8.332 1.00 0.28 N ATOM 819 CA GLY A 56 3.499 -4.040 -8.138 1.00 0.49 C ATOM 820 C GLY A 56 3.269 -4.775 -6.830 1.00 0.28 C ATOM 821 O GLY A 56 4.194 -5.018 -6.051 1.00 0.20 O ATOM 0 H GLY A 56 5.515 -4.499 -7.872 1.00 0.28 H new ATOM 0 HA2 GLY A 56 2.971 -3.087 -8.128 1.00 0.49 H new ATOM 0 HA3 GLY A 56 3.094 -4.620 -8.968 1.00 0.49 H new ATOM 825 N THR A 57 2.005 -5.141 -6.642 1.00 0.27 N ATOM 826 CA THR A 57 1.445 -5.940 -5.568 1.00 0.23 C ATOM 827 C THR A 57 2.405 -7.044 -5.097 1.00 0.21 C ATOM 828 O THR A 57 2.569 -7.231 -3.897 1.00 0.24 O ATOM 829 CB THR A 57 0.033 -6.404 -5.981 1.00 0.30 C ATOM 830 OG1 THR A 57 -0.489 -7.352 -5.083 1.00 0.58 O ATOM 831 CG2 THR A 57 -0.092 -6.901 -7.428 1.00 0.35 C ATOM 0 H THR A 57 1.282 -4.856 -7.303 1.00 0.27 H new ATOM 0 HA THR A 57 1.323 -5.338 -4.667 1.00 0.23 H new ATOM 0 HB THR A 57 -0.569 -5.497 -5.934 1.00 0.30 H new ATOM 0 HG1 THR A 57 -1.385 -7.621 -5.376 1.00 0.58 H new ATOM 0 HG21 THR A 57 -1.121 -7.204 -7.621 1.00 0.35 H new ATOM 0 HG22 THR A 57 0.185 -6.100 -8.113 1.00 0.35 H new ATOM 0 HG23 THR A 57 0.572 -7.753 -7.579 1.00 0.35 H new ATOM 839 N ALA A 58 3.100 -7.726 -6.014 1.00 0.24 N ATOM 840 CA ALA A 58 4.139 -8.695 -5.673 1.00 0.26 C ATOM 841 C ALA A 58 5.136 -8.164 -4.631 1.00 0.23 C ATOM 842 O ALA A 58 5.346 -8.781 -3.589 1.00 0.28 O ATOM 843 CB ALA A 58 4.885 -9.100 -6.949 1.00 0.30 C ATOM 0 H ALA A 58 2.954 -7.618 -7.018 1.00 0.24 H new ATOM 0 HA ALA A 58 3.647 -9.558 -5.223 1.00 0.26 H new ATOM 0 HB1 ALA A 58 5.662 -9.823 -6.702 1.00 0.30 H new ATOM 0 HB2 ALA A 58 4.184 -9.547 -7.654 1.00 0.30 H new ATOM 0 HB3 ALA A 58 5.340 -8.218 -7.400 1.00 0.30 H new ATOM 849 N ALA A 59 5.787 -7.035 -4.930 1.00 0.18 N ATOM 850 CA ALA A 59 6.809 -6.464 -4.060 1.00 0.17 C ATOM 851 C ALA A 59 6.133 -5.854 -2.844 1.00 0.19 C ATOM 852 O ALA A 59 6.640 -5.888 -1.722 1.00 0.22 O ATOM 853 CB ALA A 59 7.616 -5.416 -4.832 1.00 0.19 C ATOM 0 H ALA A 59 5.618 -6.496 -5.780 1.00 0.18 H new ATOM 0 HA ALA A 59 7.499 -7.238 -3.725 1.00 0.17 H new ATOM 0 HB1 ALA A 59 8.379 -4.991 -4.180 1.00 0.19 H new ATOM 0 HB2 ALA A 59 8.094 -5.886 -5.691 1.00 0.19 H new ATOM 0 HB3 ALA A 59 6.950 -4.624 -5.175 1.00 0.19 H new ATOM 859 N ILE A 60 4.974 -5.258 -3.111 1.00 0.20 N ATOM 860 CA ILE A 60 4.227 -4.518 -2.134 1.00 0.20 C ATOM 861 C ILE A 60 3.808 -5.435 -0.991 1.00 0.22 C ATOM 862 O ILE A 60 4.221 -5.178 0.133 1.00 0.27 O ATOM 863 CB ILE A 60 3.130 -3.724 -2.864 1.00 0.21 C ATOM 864 CG1 ILE A 60 3.665 -2.306 -3.071 1.00 0.29 C ATOM 865 CG2 ILE A 60 1.792 -3.691 -2.129 1.00 0.24 C ATOM 866 CD1 ILE A 60 2.974 -1.522 -4.186 1.00 0.62 C ATOM 0 H ILE A 60 4.532 -5.284 -4.030 1.00 0.20 H new ATOM 0 HA ILE A 60 4.818 -3.758 -1.622 1.00 0.20 H new ATOM 0 HB ILE A 60 2.915 -4.222 -3.809 1.00 0.21 H new ATOM 0 HG12 ILE A 60 3.561 -1.753 -2.138 1.00 0.29 H new ATOM 0 HG13 ILE A 60 4.731 -2.362 -3.291 1.00 0.29 H new ATOM 0 HG21 ILE A 60 1.073 -3.112 -2.709 1.00 0.24 H new ATOM 0 HG22 ILE A 60 1.421 -4.708 -2.002 1.00 0.24 H new ATOM 0 HG23 ILE A 60 1.925 -3.229 -1.151 1.00 0.24 H new ATOM 0 HD11 ILE A 60 3.417 -0.529 -4.261 1.00 0.62 H new ATOM 0 HD12 ILE A 60 3.099 -2.048 -5.132 1.00 0.62 H new ATOM 0 HD13 ILE A 60 1.912 -1.429 -3.961 1.00 0.62 H new ATOM 878 N GLN A 61 3.069 -6.520 -1.249 1.00 0.21 N ATOM 879 CA GLN A 61 2.710 -7.491 -0.217 1.00 0.24 C ATOM 880 C GLN A 61 3.928 -7.860 0.629 1.00 0.26 C ATOM 881 O GLN A 61 3.869 -7.797 1.853 1.00 0.26 O ATOM 882 CB GLN A 61 2.138 -8.777 -0.826 1.00 0.28 C ATOM 883 CG GLN A 61 0.612 -8.884 -0.808 1.00 0.34 C ATOM 884 CD GLN A 61 -0.046 -8.295 -2.042 1.00 0.38 C ATOM 885 OE1 GLN A 61 0.055 -6.985 -2.225 1.00 0.78 O flip ATOM 886 NE2 GLN A 61 -0.642 -9.022 -2.830 1.00 0.29 N flip ATOM 0 H GLN A 61 2.706 -6.746 -2.175 1.00 0.21 H new ATOM 0 HA GLN A 61 1.950 -7.019 0.406 1.00 0.24 H new ATOM 0 HB2 GLN A 61 2.479 -8.854 -1.858 1.00 0.28 H new ATOM 0 HB3 GLN A 61 2.552 -9.630 -0.289 1.00 0.28 H new ATOM 0 HG2 GLN A 61 0.329 -9.933 -0.720 1.00 0.34 H new ATOM 0 HG3 GLN A 61 0.230 -8.375 0.077 1.00 0.34 H new ATOM 0 HE21 GLN A 61 -0.698 -10.025 -2.655 1.00 0.29 H new ATOM 0 HE22 GLN A 61 -1.081 -8.623 -3.660 1.00 0.29 H new ATOM 895 N GLU A 62 5.025 -8.235 -0.032 1.00 0.27 N ATOM 896 CA GLU A 62 6.282 -8.563 0.623 1.00 0.28 C ATOM 897 C GLU A 62 6.658 -7.547 1.700 1.00 0.29 C ATOM 898 O GLU A 62 6.954 -7.904 2.847 1.00 0.35 O ATOM 899 CB GLU A 62 7.391 -8.696 -0.441 1.00 0.31 C ATOM 900 CG GLU A 62 8.261 -9.937 -0.238 1.00 0.40 C ATOM 901 CD GLU A 62 8.991 -9.855 1.093 1.00 1.16 C ATOM 902 OE1 GLU A 62 9.566 -8.790 1.414 1.00 2.17 O ATOM 903 OE2 GLU A 62 8.867 -10.782 1.918 1.00 2.34 O ATOM 0 H GLU A 62 5.061 -8.319 -1.048 1.00 0.27 H new ATOM 0 HA GLU A 62 6.162 -9.516 1.138 1.00 0.28 H new ATOM 0 HB2 GLU A 62 6.936 -8.735 -1.431 1.00 0.31 H new ATOM 0 HB3 GLU A 62 8.022 -7.807 -0.415 1.00 0.31 H new ATOM 0 HG2 GLU A 62 7.641 -10.833 -0.266 1.00 0.40 H new ATOM 0 HG3 GLU A 62 8.981 -10.022 -1.052 1.00 0.40 H new ATOM 910 N LYS A 63 6.656 -6.265 1.337 1.00 0.25 N ATOM 911 CA LYS A 63 6.943 -5.238 2.307 1.00 0.23 C ATOM 912 C LYS A 63 5.803 -5.076 3.311 1.00 0.20 C ATOM 913 O LYS A 63 6.088 -4.979 4.500 1.00 0.20 O ATOM 914 CB LYS A 63 7.377 -3.946 1.613 1.00 0.26 C ATOM 915 CG LYS A 63 8.860 -3.668 1.912 1.00 0.33 C ATOM 916 CD LYS A 63 9.760 -4.761 1.293 1.00 0.42 C ATOM 917 CE LYS A 63 10.583 -5.555 2.321 1.00 0.88 C ATOM 918 NZ LYS A 63 11.832 -4.864 2.698 1.00 2.08 N ATOM 0 H LYS A 63 6.461 -5.928 0.394 1.00 0.25 H new ATOM 0 HA LYS A 63 7.796 -5.545 2.912 1.00 0.23 H new ATOM 0 HB2 LYS A 63 7.223 -4.031 0.537 1.00 0.26 H new ATOM 0 HB3 LYS A 63 6.764 -3.113 1.958 1.00 0.26 H new ATOM 0 HG2 LYS A 63 9.139 -2.692 1.514 1.00 0.33 H new ATOM 0 HG3 LYS A 63 9.017 -3.629 2.990 1.00 0.33 H new ATOM 0 HD2 LYS A 63 9.135 -5.455 0.730 1.00 0.42 H new ATOM 0 HD3 LYS A 63 10.441 -4.295 0.581 1.00 0.42 H new ATOM 0 HE2 LYS A 63 9.980 -5.722 3.214 1.00 0.88 H new ATOM 0 HE3 LYS A 63 10.823 -6.536 1.910 1.00 0.88 H new ATOM 0 HZ1 LYS A 63 12.351 -5.439 3.392 1.00 2.08 H new ATOM 0 HZ2 LYS A 63 12.422 -4.727 1.852 1.00 2.08 H new ATOM 0 HZ3 LYS A 63 11.605 -3.939 3.115 1.00 2.08 H new ATOM 932 N ILE A 64 4.539 -5.068 2.881 1.00 0.18 N ATOM 933 CA ILE A 64 3.394 -4.908 3.763 1.00 0.17 C ATOM 934 C ILE A 64 3.464 -5.930 4.918 1.00 0.17 C ATOM 935 O ILE A 64 3.301 -5.569 6.085 1.00 0.19 O ATOM 936 CB ILE A 64 2.078 -5.040 2.976 1.00 0.18 C ATOM 937 CG1 ILE A 64 1.828 -3.934 1.940 1.00 0.21 C ATOM 938 CG2 ILE A 64 0.921 -5.050 3.973 1.00 0.20 C ATOM 939 CD1 ILE A 64 1.516 -2.572 2.549 1.00 0.32 C ATOM 0 H ILE A 64 4.285 -5.174 1.899 1.00 0.18 H new ATOM 0 HA ILE A 64 3.420 -3.907 4.194 1.00 0.17 H new ATOM 0 HB ILE A 64 2.154 -5.967 2.408 1.00 0.18 H new ATOM 0 HG12 ILE A 64 2.707 -3.842 1.302 1.00 0.21 H new ATOM 0 HG13 ILE A 64 0.999 -4.232 1.299 1.00 0.21 H new ATOM 0 HG21 ILE A 64 -0.022 -5.143 3.435 1.00 0.20 H new ATOM 0 HG22 ILE A 64 1.035 -5.893 4.654 1.00 0.20 H new ATOM 0 HG23 ILE A 64 0.924 -4.121 4.543 1.00 0.20 H new ATOM 0 HD11 ILE A 64 1.352 -1.846 1.752 1.00 0.32 H new ATOM 0 HD12 ILE A 64 0.619 -2.645 3.163 1.00 0.32 H new ATOM 0 HD13 ILE A 64 2.354 -2.249 3.167 1.00 0.32 H new ATOM 951 N GLU A 65 3.764 -7.195 4.596 1.00 0.18 N ATOM 952 CA GLU A 65 4.016 -8.234 5.587 1.00 0.22 C ATOM 953 C GLU A 65 5.026 -7.737 6.626 1.00 0.23 C ATOM 954 O GLU A 65 4.812 -7.853 7.831 1.00 0.28 O ATOM 955 CB GLU A 65 4.506 -9.491 4.857 1.00 0.28 C ATOM 956 CG GLU A 65 3.339 -10.310 4.284 1.00 0.33 C ATOM 957 CD GLU A 65 2.789 -11.309 5.297 1.00 0.40 C ATOM 958 OE1 GLU A 65 3.608 -12.113 5.794 1.00 1.63 O ATOM 959 OE2 GLU A 65 1.564 -11.260 5.544 1.00 1.30 O ATOM 0 H GLU A 65 3.838 -7.522 3.633 1.00 0.18 H new ATOM 0 HA GLU A 65 3.103 -8.481 6.128 1.00 0.22 H new ATOM 0 HB2 GLU A 65 5.179 -9.203 4.049 1.00 0.28 H new ATOM 0 HB3 GLU A 65 5.081 -10.110 5.546 1.00 0.28 H new ATOM 0 HG2 GLU A 65 2.542 -9.635 3.971 1.00 0.33 H new ATOM 0 HG3 GLU A 65 3.673 -10.843 3.394 1.00 0.33 H new ATOM 966 N LYS A 66 6.122 -7.137 6.161 1.00 0.23 N ATOM 967 CA LYS A 66 7.190 -6.639 7.011 1.00 0.27 C ATOM 968 C LYS A 66 6.767 -5.407 7.814 1.00 0.24 C ATOM 969 O LYS A 66 7.179 -5.260 8.961 1.00 0.28 O ATOM 970 CB LYS A 66 8.425 -6.334 6.158 1.00 0.36 C ATOM 971 CG LYS A 66 9.661 -7.045 6.721 1.00 0.51 C ATOM 972 CD LYS A 66 9.696 -8.536 6.345 1.00 1.50 C ATOM 973 CE LYS A 66 10.084 -8.757 4.871 1.00 2.43 C ATOM 974 NZ LYS A 66 8.968 -9.196 4.008 1.00 4.44 N ATOM 0 H LYS A 66 6.290 -6.984 5.167 1.00 0.23 H new ATOM 0 HA LYS A 66 7.431 -7.416 7.736 1.00 0.27 H new ATOM 0 HB2 LYS A 66 8.252 -6.654 5.131 1.00 0.36 H new ATOM 0 HB3 LYS A 66 8.598 -5.258 6.132 1.00 0.36 H new ATOM 0 HG2 LYS A 66 10.561 -6.557 6.347 1.00 0.51 H new ATOM 0 HG3 LYS A 66 9.672 -6.946 7.806 1.00 0.51 H new ATOM 0 HD2 LYS A 66 10.408 -9.054 6.988 1.00 1.50 H new ATOM 0 HD3 LYS A 66 8.718 -8.979 6.531 1.00 1.50 H new ATOM 0 HE2 LYS A 66 10.493 -7.829 4.472 1.00 2.43 H new ATOM 0 HE3 LYS A 66 10.879 -9.502 4.824 1.00 2.43 H new ATOM 0 HZ1 LYS A 66 9.266 -10.020 3.448 1.00 4.44 H new ATOM 0 HZ2 LYS A 66 8.153 -9.455 4.600 1.00 4.44 H new ATOM 0 HZ3 LYS A 66 8.699 -8.422 3.368 1.00 4.44 H new ATOM 988 N LEU A 67 5.953 -4.522 7.226 1.00 0.22 N ATOM 989 CA LEU A 67 5.307 -3.440 7.953 1.00 0.23 C ATOM 990 C LEU A 67 4.519 -3.994 9.149 1.00 0.22 C ATOM 991 O LEU A 67 4.288 -3.265 10.111 1.00 0.24 O ATOM 992 CB LEU A 67 4.406 -2.630 7.002 1.00 0.24 C ATOM 993 CG LEU A 67 5.097 -1.515 6.203 1.00 0.33 C ATOM 994 CD1 LEU A 67 5.661 -0.428 7.120 1.00 0.92 C ATOM 995 CD2 LEU A 67 6.167 -1.983 5.216 1.00 0.55 C ATOM 0 H LEU A 67 5.728 -4.542 6.231 1.00 0.22 H new ATOM 0 HA LEU A 67 6.068 -2.767 8.347 1.00 0.23 H new ATOM 0 HB2 LEU A 67 3.943 -3.320 6.297 1.00 0.24 H new ATOM 0 HB3 LEU A 67 3.602 -2.185 7.588 1.00 0.24 H new ATOM 0 HG LEU A 67 4.297 -1.099 5.590 1.00 0.33 H new ATOM 0 HD11 LEU A 67 6.142 0.343 6.518 1.00 0.92 H new ATOM 0 HD12 LEU A 67 4.851 0.016 7.699 1.00 0.92 H new ATOM 0 HD13 LEU A 67 6.392 -0.868 7.798 1.00 0.92 H new ATOM 0 HD21 LEU A 67 6.592 -1.120 4.704 1.00 0.55 H new ATOM 0 HD22 LEU A 67 6.954 -2.509 5.756 1.00 0.55 H new ATOM 0 HD23 LEU A 67 5.718 -2.654 4.484 1.00 0.55 H new ATOM 1007 N GLY A 68 4.137 -5.275 9.104 1.00 0.22 N ATOM 1008 CA GLY A 68 3.562 -6.000 10.223 1.00 0.26 C ATOM 1009 C GLY A 68 2.062 -6.159 10.038 1.00 0.31 C ATOM 1010 O GLY A 68 1.328 -6.226 11.022 1.00 0.39 O ATOM 0 H GLY A 68 4.225 -5.844 8.262 1.00 0.22 H new ATOM 0 HA2 GLY A 68 4.030 -6.981 10.308 1.00 0.26 H new ATOM 0 HA3 GLY A 68 3.766 -5.468 11.152 1.00 0.26 H new ATOM 1014 N TYR A 69 1.600 -6.197 8.784 1.00 0.32 N ATOM 1015 CA TYR A 69 0.185 -6.297 8.468 1.00 0.42 C ATOM 1016 C TYR A 69 0.052 -7.149 7.225 1.00 0.39 C ATOM 1017 O TYR A 69 1.043 -7.397 6.550 1.00 0.33 O ATOM 1018 CB TYR A 69 -0.382 -4.903 8.198 1.00 0.44 C ATOM 1019 CG TYR A 69 -0.121 -3.925 9.316 1.00 0.45 C ATOM 1020 CD1 TYR A 69 -1.031 -3.784 10.376 1.00 2.00 C ATOM 1021 CD2 TYR A 69 1.067 -3.179 9.315 1.00 1.95 C ATOM 1022 CE1 TYR A 69 -0.824 -2.793 11.348 1.00 2.00 C ATOM 1023 CE2 TYR A 69 1.284 -2.199 10.293 1.00 1.96 C ATOM 1024 CZ TYR A 69 0.328 -1.992 11.300 1.00 0.53 C ATOM 1025 OH TYR A 69 0.487 -0.987 12.205 1.00 0.60 O ATOM 0 H TYR A 69 2.204 -6.159 7.963 1.00 0.32 H new ATOM 0 HA TYR A 69 -0.363 -6.741 9.299 1.00 0.42 H new ATOM 0 HB2 TYR A 69 0.051 -4.514 7.276 1.00 0.44 H new ATOM 0 HB3 TYR A 69 -1.457 -4.981 8.037 1.00 0.44 H new ATOM 0 HD1 TYR A 69 -1.889 -4.437 10.443 1.00 2.00 H new ATOM 0 HD2 TYR A 69 1.816 -3.360 8.559 1.00 1.95 H new ATOM 0 HE1 TYR A 69 -1.551 -2.647 12.133 1.00 2.00 H new ATOM 0 HE2 TYR A 69 2.185 -1.604 10.272 1.00 1.96 H new ATOM 0 HH TYR A 69 1.336 -0.528 12.038 1.00 0.60 H new ATOM 1035 N HIS A 70 -1.172 -7.549 6.891 1.00 0.48 N ATOM 1036 CA HIS A 70 -1.449 -8.219 5.645 1.00 0.44 C ATOM 1037 C HIS A 70 -2.437 -7.332 4.890 1.00 0.37 C ATOM 1038 O HIS A 70 -3.408 -6.839 5.470 1.00 0.42 O ATOM 1039 CB HIS A 70 -1.931 -9.655 5.918 1.00 0.65 C ATOM 1040 CG HIS A 70 -3.352 -9.936 5.512 1.00 1.54 C ATOM 1041 ND1 HIS A 70 -3.852 -9.788 4.239 1.00 3.12 N ATOM 1042 CD2 HIS A 70 -4.418 -9.994 6.369 1.00 1.73 C ATOM 1043 CE1 HIS A 70 -5.181 -9.686 4.348 1.00 3.83 C ATOM 1044 NE2 HIS A 70 -5.582 -9.824 5.620 1.00 2.94 N ATOM 0 H HIS A 70 -1.992 -7.413 7.483 1.00 0.48 H new ATOM 0 HA HIS A 70 -0.568 -8.348 5.017 1.00 0.44 H new ATOM 0 HB2 HIS A 70 -1.275 -10.349 5.392 1.00 0.65 H new ATOM 0 HB3 HIS A 70 -1.826 -9.861 6.983 1.00 0.65 H new ATOM 0 HD1 HIS A 70 -3.311 -9.761 3.375 1.00 3.12 H new ATOM 0 HD2 HIS A 70 -4.367 -10.145 7.437 1.00 1.73 H new ATOM 0 HE1 HIS A 70 -5.848 -9.514 3.516 1.00 3.83 H new ATOM 1052 N VAL A 71 -2.179 -7.151 3.598 1.00 0.33 N ATOM 1053 CA VAL A 71 -3.121 -6.556 2.650 1.00 0.31 C ATOM 1054 C VAL A 71 -3.841 -7.668 1.875 1.00 0.37 C ATOM 1055 O VAL A 71 -3.257 -8.737 1.686 1.00 0.47 O ATOM 1056 CB VAL A 71 -2.376 -5.541 1.765 1.00 0.29 C ATOM 1057 CG1 VAL A 71 -1.331 -6.178 0.845 1.00 0.41 C ATOM 1058 CG2 VAL A 71 -3.324 -4.684 0.937 1.00 0.38 C ATOM 0 H VAL A 71 -1.292 -7.418 3.170 1.00 0.33 H new ATOM 0 HA VAL A 71 -3.903 -5.996 3.163 1.00 0.31 H new ATOM 0 HB VAL A 71 -1.848 -4.903 2.474 1.00 0.29 H new ATOM 0 HG11 VAL A 71 -0.847 -5.402 0.252 1.00 0.41 H new ATOM 0 HG12 VAL A 71 -0.583 -6.694 1.447 1.00 0.41 H new ATOM 0 HG13 VAL A 71 -1.818 -6.892 0.181 1.00 0.41 H new ATOM 0 HG21 VAL A 71 -2.747 -3.985 0.331 1.00 0.38 H new ATOM 0 HG22 VAL A 71 -3.918 -5.325 0.285 1.00 0.38 H new ATOM 0 HG23 VAL A 71 -3.986 -4.128 1.601 1.00 0.38 H new ATOM 1068 N VAL A 72 -5.108 -7.464 1.483 1.00 0.39 N ATOM 1069 CA VAL A 72 -5.814 -8.360 0.550 1.00 0.50 C ATOM 1070 C VAL A 72 -5.827 -7.723 -0.839 1.00 0.64 C ATOM 1071 O VAL A 72 -5.685 -6.514 -0.962 1.00 1.07 O ATOM 1072 CB VAL A 72 -7.281 -8.642 0.957 1.00 0.69 C ATOM 1073 CG1 VAL A 72 -7.513 -9.935 1.743 1.00 1.05 C ATOM 1074 CG2 VAL A 72 -7.922 -7.463 1.681 1.00 0.88 C ATOM 0 H VAL A 72 -5.672 -6.676 1.802 1.00 0.39 H new ATOM 0 HA VAL A 72 -5.277 -9.309 0.565 1.00 0.50 H new ATOM 0 HB VAL A 72 -7.778 -8.788 -0.002 1.00 0.69 H new ATOM 0 HG11 VAL A 72 -8.573 -10.034 1.976 1.00 1.05 H new ATOM 0 HG12 VAL A 72 -7.192 -10.787 1.144 1.00 1.05 H new ATOM 0 HG13 VAL A 72 -6.939 -9.906 2.669 1.00 1.05 H new ATOM 0 HG21 VAL A 72 -8.950 -7.713 1.944 1.00 0.88 H new ATOM 0 HG22 VAL A 72 -7.358 -7.243 2.588 1.00 0.88 H new ATOM 0 HG23 VAL A 72 -7.917 -6.589 1.029 1.00 0.88 H new