USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 381 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 48 GLN : amide:sc= -3.92! C(o=-4.2!,f=-12!) USER MOD Set 1.2: A 52 ASN :FLIP amide:sc= -0.249 F(o=-8.5!,f=-4.2) USER MOD Single : A 23 THR OG1 : rot 18:sc= 0.586 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0256 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0322 USER MOD Single : A 28 THR OG1 : rot 180:sc= -1.13 USER MOD Single : A 35 LYS NZ :NH3+ -146:sc= -2.08! (180deg=-2.69!) USER MOD Single : A 38 GLN : amide:sc= -0.309 K(o=-0.31,f=-2.3) USER MOD Single : A 39 MET CE :methyl 164:sc= -2.42! (180deg=-2.62!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl 152:sc= -9.13! (180deg=-11.3!) USER MOD Single : A 54 SER OG : rot 89:sc= 1.53! USER MOD Single : A 60 LYS NZ :NH3+ 156:sc= -0.631! (180deg=-2.18!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.241 K(o=-0.24,f=-0.83) USER MOD Single : A 71 LYS NZ :NH3+ 179:sc= -5.62! (180deg=-5.64!) USER MOD Single : A 75 SER OG : rot -120:sc= -2.33! USER MOD Single : A 77 LYS NZ :NH3+ -164:sc= 1.2 (180deg=0.848) USER MOD Single : A 78 HIS : no HE2:sc= -3.94! C(o=-3.9!,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 23 -8.849 11.611 14.956 1.00 12.87 N ATOM 2 CA THR A 23 -7.655 10.776 14.944 1.00 12.40 C ATOM 3 C THR A 23 -7.845 9.584 14.011 1.00 11.26 C ATOM 4 O THR A 23 -7.104 8.598 14.067 1.00 10.91 O ATOM 5 CB THR A 23 -7.333 10.289 16.363 1.00 13.02 C ATOM 6 OG1 THR A 23 -7.725 11.303 17.299 1.00 14.04 O ATOM 7 CG2 THR A 23 -5.850 9.991 16.516 1.00 13.11 C ATOM 0 HA THR A 23 -6.820 11.374 14.578 1.00 12.40 H new ATOM 0 HB THR A 23 -7.881 9.367 16.554 1.00 13.02 H new ATOM 0 HG1 THR A 23 -8.348 11.924 16.867 1.00 14.04 H new ATOM 0 HG21 THR A 23 -5.651 9.648 17.531 1.00 13.11 H new ATOM 0 HG22 THR A 23 -5.560 9.215 15.807 1.00 13.11 H new ATOM 0 HG23 THR A 23 -5.275 10.896 16.319 1.00 13.11 H new ATOM 13 N SER A 24 -8.839 9.696 13.141 1.00 10.84 N ATOM 14 CA SER A 24 -9.139 8.641 12.190 1.00 9.88 C ATOM 15 C SER A 24 -7.849 8.005 11.693 1.00 8.88 C ATOM 16 O SER A 24 -6.818 8.672 11.569 1.00 8.94 O ATOM 17 CB SER A 24 -9.943 9.203 11.017 1.00 10.08 C ATOM 18 OG SER A 24 -10.985 10.051 11.473 1.00 11.21 O ATOM 0 H SER A 24 -9.451 10.509 13.076 1.00 10.84 H new ATOM 0 HA SER A 24 -9.737 7.876 12.686 1.00 9.88 H new ATOM 0 HB2 SER A 24 -9.282 9.759 10.352 1.00 10.08 H new ATOM 0 HB3 SER A 24 -10.365 8.383 10.435 1.00 10.08 H new ATOM 0 HG SER A 24 -11.483 10.399 10.704 1.00 11.21 H new ATOM 24 N SER A 25 -7.911 6.724 11.395 1.00 8.15 N ATOM 25 CA SER A 25 -6.754 5.988 10.929 1.00 7.30 C ATOM 26 C SER A 25 -6.199 6.601 9.645 1.00 6.57 C ATOM 27 O SER A 25 -5.181 6.156 9.110 1.00 5.75 O ATOM 28 CB SER A 25 -7.139 4.525 10.718 1.00 6.88 C ATOM 29 OG SER A 25 -8.002 4.083 11.755 1.00 7.76 O ATOM 0 H SER A 25 -8.761 6.165 11.468 1.00 8.15 H new ATOM 0 HA SER A 25 -5.967 6.043 11.681 1.00 7.30 H new ATOM 0 HB2 SER A 25 -7.631 4.408 9.753 1.00 6.88 H new ATOM 0 HB3 SER A 25 -6.242 3.906 10.695 1.00 6.88 H new ATOM 0 HG SER A 25 -8.241 3.145 11.604 1.00 7.76 H new ATOM 35 N LEU A 26 -6.868 7.634 9.159 1.00 7.14 N ATOM 36 CA LEU A 26 -6.447 8.316 7.944 1.00 6.89 C ATOM 37 C LEU A 26 -4.951 8.587 7.952 1.00 6.55 C ATOM 38 O LEU A 26 -4.353 8.865 6.913 1.00 6.21 O ATOM 39 CB LEU A 26 -7.199 9.638 7.785 1.00 8.07 C ATOM 40 CG LEU A 26 -8.485 9.565 6.967 1.00 8.57 C ATOM 41 CD1 LEU A 26 -8.173 9.244 5.516 1.00 8.82 C ATOM 42 CD2 LEU A 26 -9.424 8.527 7.551 1.00 8.94 C ATOM 0 H LEU A 26 -7.708 8.021 9.589 1.00 7.14 H new ATOM 0 HA LEU A 26 -6.679 7.661 7.104 1.00 6.89 H new ATOM 0 HB2 LEU A 26 -7.440 10.021 8.777 1.00 8.07 H new ATOM 0 HB3 LEU A 26 -6.532 10.362 7.318 1.00 8.07 H new ATOM 0 HG LEU A 26 -8.977 10.537 7.006 1.00 8.57 H new ATOM 0 HD11 LEU A 26 -9.101 9.196 4.946 1.00 8.82 H new ATOM 0 HD12 LEU A 26 -7.533 10.022 5.101 1.00 8.82 H new ATOM 0 HD13 LEU A 26 -7.661 8.283 5.458 1.00 8.82 H new ATOM 0 HD21 LEU A 26 -10.337 8.487 6.957 1.00 8.94 H new ATOM 0 HD22 LEU A 26 -8.940 7.551 7.539 1.00 8.94 H new ATOM 0 HD23 LEU A 26 -9.671 8.797 8.578 1.00 8.94 H new ATOM 50 N GLU A 27 -4.349 8.499 9.123 1.00 6.94 N ATOM 51 CA GLU A 27 -2.924 8.735 9.257 1.00 7.02 C ATOM 52 C GLU A 27 -2.174 7.943 8.203 1.00 6.28 C ATOM 53 O GLU A 27 -1.085 8.330 7.767 1.00 6.42 O ATOM 54 CB GLU A 27 -2.465 8.297 10.646 1.00 8.04 C ATOM 55 CG GLU A 27 -3.081 6.977 11.073 1.00 8.35 C ATOM 56 CD GLU A 27 -2.359 6.342 12.238 1.00 9.32 C ATOM 57 OE1 GLU A 27 -1.883 7.086 13.116 1.00 9.75 O ATOM 58 OE2 GLU A 27 -2.254 5.101 12.281 1.00 9.81 O ATOM 0 H GLU A 27 -4.824 8.266 9.995 1.00 6.94 H new ATOM 0 HA GLU A 27 -2.719 9.797 9.123 1.00 7.02 H new ATOM 0 HB2 GLU A 27 -1.379 8.207 10.654 1.00 8.04 H new ATOM 0 HB3 GLU A 27 -2.726 9.068 11.371 1.00 8.04 H new ATOM 0 HG2 GLU A 27 -4.124 7.139 11.343 1.00 8.35 H new ATOM 0 HG3 GLU A 27 -3.074 6.288 10.228 1.00 8.35 H new ATOM 65 N THR A 28 -2.766 6.831 7.802 1.00 5.77 N ATOM 66 CA THR A 28 -2.181 5.954 6.810 1.00 5.34 C ATOM 67 C THR A 28 -3.221 4.969 6.291 1.00 4.42 C ATOM 68 O THR A 28 -3.159 4.492 5.152 1.00 4.45 O ATOM 69 CB THR A 28 -1.003 5.178 7.412 1.00 6.15 C ATOM 70 OG1 THR A 28 -0.484 5.878 8.557 1.00 6.89 O ATOM 71 CG2 THR A 28 0.092 5.012 6.389 1.00 6.42 C ATOM 0 H THR A 28 -3.668 6.513 8.158 1.00 5.77 H new ATOM 0 HA THR A 28 -1.823 6.567 5.983 1.00 5.34 H new ATOM 0 HB THR A 28 -1.359 4.194 7.719 1.00 6.15 H new ATOM 0 HG1 THR A 28 0.267 5.375 8.935 1.00 6.89 H new ATOM 0 HG21 THR A 28 0.922 4.459 6.830 1.00 6.42 H new ATOM 0 HG22 THR A 28 -0.293 4.463 5.530 1.00 6.42 H new ATOM 0 HG23 THR A 28 0.440 5.993 6.066 1.00 6.42 H new ATOM 77 N ILE A 29 -4.168 4.666 7.157 1.00 4.01 N ATOM 78 CA ILE A 29 -5.244 3.755 6.863 1.00 3.56 C ATOM 79 C ILE A 29 -6.273 4.356 5.946 1.00 3.24 C ATOM 80 O ILE A 29 -6.982 5.295 6.306 1.00 3.39 O ATOM 81 CB ILE A 29 -5.939 3.370 8.147 1.00 3.83 C ATOM 82 CG1 ILE A 29 -4.935 2.690 9.062 1.00 4.31 C ATOM 83 CG2 ILE A 29 -7.134 2.466 7.869 1.00 4.34 C ATOM 84 CD1 ILE A 29 -4.095 3.636 9.895 1.00 5.20 C ATOM 0 H ILE A 29 -4.207 5.055 8.099 1.00 4.01 H new ATOM 0 HA ILE A 29 -4.802 2.890 6.368 1.00 3.56 H new ATOM 0 HB ILE A 29 -6.323 4.265 8.637 1.00 3.83 H new ATOM 0 HG12 ILE A 29 -5.471 2.017 9.731 1.00 4.31 H new ATOM 0 HG13 ILE A 29 -4.271 2.074 8.456 1.00 4.31 H new ATOM 0 HG21 ILE A 29 -7.618 2.203 8.810 1.00 4.34 H new ATOM 0 HG22 ILE A 29 -7.845 2.989 7.229 1.00 4.34 H new ATOM 0 HG23 ILE A 29 -6.795 1.559 7.369 1.00 4.34 H new ATOM 0 HD11 ILE A 29 -3.408 3.061 10.516 1.00 5.20 H new ATOM 0 HD12 ILE A 29 -3.526 4.293 9.237 1.00 5.20 H new ATOM 0 HD13 ILE A 29 -4.746 4.235 10.532 1.00 5.20 H new ATOM 91 N GLU A 30 -6.358 3.779 4.782 1.00 3.49 N ATOM 92 CA GLU A 30 -7.296 4.190 3.774 1.00 3.95 C ATOM 93 C GLU A 30 -7.423 3.046 2.805 1.00 4.11 C ATOM 94 O GLU A 30 -6.663 2.925 1.843 1.00 4.90 O ATOM 95 CB GLU A 30 -6.818 5.471 3.112 1.00 4.63 C ATOM 96 CG GLU A 30 -6.815 6.646 4.075 1.00 4.77 C ATOM 97 CD GLU A 30 -6.332 7.929 3.442 1.00 5.42 C ATOM 98 OE1 GLU A 30 -7.133 8.624 2.790 1.00 5.89 O ATOM 99 OE2 GLU A 30 -5.142 8.260 3.595 1.00 5.77 O ATOM 0 H GLU A 30 -5.768 2.996 4.501 1.00 3.49 H new ATOM 0 HA GLU A 30 -8.276 4.415 4.194 1.00 3.95 H new ATOM 0 HB2 GLU A 30 -5.812 5.322 2.720 1.00 4.63 H new ATOM 0 HB3 GLU A 30 -7.461 5.701 2.262 1.00 4.63 H new ATOM 0 HG2 GLU A 30 -7.824 6.795 4.460 1.00 4.77 H new ATOM 0 HG3 GLU A 30 -6.180 6.407 4.928 1.00 4.77 H new ATOM 106 N GLY A 31 -8.365 2.180 3.104 1.00 3.73 N ATOM 107 CA GLY A 31 -8.555 0.996 2.321 1.00 4.17 C ATOM 108 C GLY A 31 -7.841 -0.142 2.989 1.00 3.45 C ATOM 109 O GLY A 31 -7.662 -1.215 2.416 1.00 3.82 O ATOM 0 H GLY A 31 -9.010 2.281 3.888 1.00 3.73 H new ATOM 0 HA2 GLY A 31 -9.618 0.772 2.226 1.00 4.17 H new ATOM 0 HA3 GLY A 31 -8.169 1.144 1.312 1.00 4.17 H new ATOM 113 N VAL A 32 -7.408 0.110 4.223 1.00 2.72 N ATOM 114 CA VAL A 32 -6.717 -0.875 4.998 1.00 2.24 C ATOM 115 C VAL A 32 -7.680 -1.600 5.900 1.00 2.14 C ATOM 116 O VAL A 32 -8.694 -1.052 6.334 1.00 2.77 O ATOM 117 CB VAL A 32 -5.629 -0.233 5.863 1.00 2.31 C ATOM 118 CG1 VAL A 32 -5.299 -1.128 7.035 1.00 2.61 C ATOM 119 CG2 VAL A 32 -4.402 0.084 5.037 1.00 2.78 C ATOM 0 H VAL A 32 -7.534 1.004 4.697 1.00 2.72 H new ATOM 0 HA VAL A 32 -6.256 -1.575 4.301 1.00 2.24 H new ATOM 0 HB VAL A 32 -6.004 0.711 6.258 1.00 2.31 H new ATOM 0 HG11 VAL A 32 -4.524 -0.661 7.643 1.00 2.61 H new ATOM 0 HG12 VAL A 32 -6.193 -1.279 7.640 1.00 2.61 H new ATOM 0 HG13 VAL A 32 -4.942 -2.090 6.669 1.00 2.61 H new ATOM 0 HG21 VAL A 32 -3.643 0.539 5.673 1.00 2.78 H new ATOM 0 HG22 VAL A 32 -4.008 -0.835 4.603 1.00 2.78 H new ATOM 0 HG23 VAL A 32 -4.670 0.777 4.239 1.00 2.78 H new ATOM 125 N GLY A 33 -7.348 -2.835 6.155 1.00 1.69 N ATOM 126 CA GLY A 33 -8.159 -3.680 7.005 1.00 1.86 C ATOM 127 C GLY A 33 -8.740 -4.846 6.239 1.00 1.69 C ATOM 128 O GLY A 33 -8.841 -5.954 6.762 1.00 1.88 O ATOM 0 H GLY A 33 -6.513 -3.288 5.784 1.00 1.69 H new ATOM 0 HA2 GLY A 33 -7.554 -4.052 7.832 1.00 1.86 H new ATOM 0 HA3 GLY A 33 -8.967 -3.091 7.440 1.00 1.86 H new ATOM 132 N PRO A 34 -9.133 -4.621 4.976 1.00 1.60 N ATOM 133 CA PRO A 34 -9.705 -5.668 4.140 1.00 1.62 C ATOM 134 C PRO A 34 -8.636 -6.609 3.597 1.00 1.33 C ATOM 135 O PRO A 34 -8.419 -7.698 4.128 1.00 1.51 O ATOM 136 CB PRO A 34 -10.382 -4.887 3.011 1.00 1.79 C ATOM 137 CG PRO A 34 -9.668 -3.582 2.929 1.00 1.90 C ATOM 138 CD PRO A 34 -9.053 -3.327 4.277 1.00 1.84 C ATOM 0 HA PRO A 34 -10.392 -6.313 4.688 1.00 1.62 H new ATOM 0 HB2 PRO A 34 -10.315 -5.428 2.067 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -11.442 -4.740 3.219 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -8.901 -3.611 2.155 1.00 1.90 H new ATOM 0 HG3 PRO A 34 -10.358 -2.782 2.663 1.00 1.90 H new ATOM 0 HD2 PRO A 34 -8.020 -2.991 4.184 1.00 1.84 H new ATOM 0 HD3 PRO A 34 -9.594 -2.551 4.818 1.00 1.84 H new ATOM 146 N LYS A 35 -7.968 -6.188 2.540 1.00 1.11 N ATOM 147 CA LYS A 35 -6.925 -6.998 1.938 1.00 0.99 C ATOM 148 C LYS A 35 -5.738 -6.146 1.533 1.00 0.77 C ATOM 149 O LYS A 35 -4.681 -6.663 1.226 1.00 0.72 O ATOM 150 CB LYS A 35 -7.455 -7.716 0.700 1.00 1.27 C ATOM 151 CG LYS A 35 -8.682 -8.564 0.959 1.00 1.65 C ATOM 152 CD LYS A 35 -8.345 -9.754 1.832 1.00 2.10 C ATOM 153 CE LYS A 35 -7.162 -10.535 1.279 1.00 2.80 C ATOM 154 NZ LYS A 35 -7.169 -10.587 -0.208 1.00 3.09 N ATOM 0 H LYS A 35 -8.128 -5.291 2.081 1.00 1.11 H new ATOM 0 HA LYS A 35 -6.607 -7.727 2.683 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -7.692 -6.975 -0.063 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -6.666 -8.350 0.295 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -9.450 -7.960 1.442 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -9.096 -8.909 0.012 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -8.117 -9.413 2.842 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -9.213 -10.410 1.906 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -6.234 -10.076 1.620 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -7.181 -11.550 1.677 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -6.783 -11.499 -0.525 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -8.144 -10.485 -0.554 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -6.585 -9.814 -0.585 1.00 3.09 H new ATOM 168 N ARG A 36 -5.907 -4.841 1.580 1.00 0.85 N ATOM 169 CA ARG A 36 -4.862 -3.923 1.165 1.00 0.99 C ATOM 170 C ARG A 36 -3.498 -4.329 1.701 1.00 0.92 C ATOM 171 O ARG A 36 -2.573 -4.588 0.931 1.00 0.97 O ATOM 172 CB ARG A 36 -5.216 -2.519 1.632 1.00 1.30 C ATOM 173 CG ARG A 36 -4.078 -1.763 2.292 1.00 2.08 C ATOM 174 CD ARG A 36 -4.194 -0.291 1.975 1.00 1.96 C ATOM 175 NE ARG A 36 -3.157 0.523 2.621 1.00 2.69 N ATOM 176 CZ ARG A 36 -3.270 1.841 2.844 1.00 3.46 C ATOM 177 NH1 ARG A 36 -4.335 2.502 2.391 1.00 3.76 N ATOM 178 NH2 ARG A 36 -2.317 2.499 3.505 1.00 4.32 N ATOM 0 H ARG A 36 -6.762 -4.388 1.903 1.00 0.85 H new ATOM 0 HA ARG A 36 -4.798 -3.950 0.077 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -5.567 -1.944 0.775 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -6.047 -2.583 2.335 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -4.104 -1.916 3.371 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -3.121 -2.147 1.939 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -4.135 -0.153 0.895 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -5.175 0.066 2.289 1.00 1.96 H new ATOM 0 HE ARG A 36 -2.299 0.058 2.918 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -5.062 2.006 1.876 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -4.423 3.504 2.559 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -1.495 2.000 3.845 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -2.410 3.501 3.671 1.00 4.32 H new ATOM 190 N ARG A 37 -3.374 -4.405 3.006 1.00 0.98 N ATOM 191 CA ARG A 37 -2.110 -4.777 3.616 1.00 1.15 C ATOM 192 C ARG A 37 -1.638 -6.120 3.082 1.00 0.98 C ATOM 193 O ARG A 37 -0.452 -6.324 2.806 1.00 1.10 O ATOM 194 CB ARG A 37 -2.263 -4.844 5.136 1.00 1.43 C ATOM 195 CG ARG A 37 -2.478 -3.492 5.786 1.00 1.65 C ATOM 196 CD ARG A 37 -1.163 -2.758 5.949 1.00 2.38 C ATOM 197 NE ARG A 37 -0.332 -3.369 6.985 1.00 2.87 N ATOM 198 CZ ARG A 37 0.272 -2.682 7.950 1.00 3.44 C ATOM 199 NH1 ARG A 37 0.129 -1.363 8.015 1.00 3.74 N ATOM 200 NH2 ARG A 37 1.016 -3.320 8.849 1.00 4.10 N ATOM 0 H ARG A 37 -4.127 -4.216 3.667 1.00 0.98 H new ATOM 0 HA ARG A 37 -1.366 -4.021 3.365 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -3.105 -5.492 5.379 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -1.372 -5.305 5.562 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -3.159 -2.896 5.179 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -2.950 -3.623 6.760 1.00 1.65 H new ATOM 0 HD2 ARG A 37 -0.624 -2.760 5.001 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -1.356 -1.716 6.204 1.00 2.38 H new ATOM 0 HE ARG A 37 -0.208 -4.381 6.966 1.00 2.87 H new ATOM 0 HH11 ARG A 37 -0.444 -0.878 7.325 1.00 3.74 H new ATOM 0 HH12 ARG A 37 0.592 -0.836 8.755 1.00 3.74 H new ATOM 0 HH21 ARG A 37 1.122 -4.333 8.797 1.00 4.10 H new ATOM 0 HH22 ARG A 37 1.481 -2.796 9.591 1.00 4.10 H new ATOM 212 N GLN A 38 -2.577 -7.026 2.924 1.00 0.83 N ATOM 213 CA GLN A 38 -2.268 -8.357 2.439 1.00 0.84 C ATOM 214 C GLN A 38 -1.889 -8.342 0.968 1.00 0.68 C ATOM 215 O GLN A 38 -0.956 -9.019 0.561 1.00 0.73 O ATOM 216 CB GLN A 38 -3.443 -9.300 2.666 1.00 0.91 C ATOM 217 CG GLN A 38 -3.236 -10.208 3.863 1.00 1.48 C ATOM 218 CD GLN A 38 -4.415 -11.127 4.122 1.00 1.79 C ATOM 219 OE1 GLN A 38 -5.113 -11.543 3.194 1.00 2.13 O ATOM 220 NE2 GLN A 38 -4.638 -11.461 5.382 1.00 2.29 N ATOM 0 H GLN A 38 -3.564 -6.867 3.124 1.00 0.83 H new ATOM 0 HA GLN A 38 -1.410 -8.718 3.005 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -4.351 -8.715 2.810 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -3.594 -9.908 1.774 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -2.341 -10.810 3.705 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -3.057 -9.598 4.748 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -4.037 -11.095 6.121 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -5.411 -12.085 5.615 1.00 2.29 H new ATOM 228 N MET A 39 -2.583 -7.550 0.176 1.00 0.59 N ATOM 229 CA MET A 39 -2.294 -7.496 -1.233 1.00 0.57 C ATOM 230 C MET A 39 -0.889 -6.995 -1.396 1.00 0.45 C ATOM 231 O MET A 39 -0.078 -7.585 -2.102 1.00 0.46 O ATOM 232 CB MET A 39 -3.287 -6.605 -1.964 1.00 0.72 C ATOM 233 CG MET A 39 -4.695 -7.161 -1.921 1.00 0.86 C ATOM 234 SD MET A 39 -5.799 -6.396 -3.118 1.00 1.35 S ATOM 235 CE MET A 39 -5.130 -7.051 -4.646 1.00 2.17 C ATOM 0 H MET A 39 -3.342 -6.943 0.484 1.00 0.59 H new ATOM 0 HA MET A 39 -2.387 -8.489 -1.672 1.00 0.57 H new ATOM 0 HB2 MET A 39 -3.277 -5.611 -1.518 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.975 -6.491 -3.002 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.660 -8.235 -2.104 1.00 0.86 H new ATOM 0 HG3 MET A 39 -5.103 -7.021 -0.920 1.00 0.86 H new ATOM 0 HE1 MET A 39 -5.854 -6.912 -5.449 1.00 2.17 H new ATOM 0 HE2 MET A 39 -4.207 -6.526 -4.894 1.00 2.17 H new ATOM 0 HE3 MET A 39 -4.921 -8.114 -4.526 1.00 2.17 H new ATOM 245 N LEU A 40 -0.602 -5.911 -0.704 1.00 0.43 N ATOM 246 CA LEU A 40 0.717 -5.335 -0.724 1.00 0.39 C ATOM 247 C LEU A 40 1.752 -6.416 -0.471 1.00 0.32 C ATOM 248 O LEU A 40 2.605 -6.702 -1.313 1.00 0.33 O ATOM 249 CB LEU A 40 0.801 -4.268 0.336 1.00 0.51 C ATOM 250 CG LEU A 40 -0.172 -3.133 0.107 1.00 0.73 C ATOM 251 CD1 LEU A 40 -0.149 -2.202 1.283 1.00 1.45 C ATOM 252 CD2 LEU A 40 0.173 -2.407 -1.181 1.00 0.91 C ATOM 0 H LEU A 40 -1.273 -5.413 -0.119 1.00 0.43 H new ATOM 0 HA LEU A 40 0.914 -4.889 -1.699 1.00 0.39 H new ATOM 0 HB2 LEU A 40 0.607 -4.715 1.311 1.00 0.51 H new ATOM 0 HB3 LEU A 40 1.815 -3.870 0.364 1.00 0.51 H new ATOM 0 HG LEU A 40 -1.182 -3.530 0.008 1.00 0.73 H new ATOM 0 HD11 LEU A 40 -0.851 -1.386 1.114 1.00 1.45 H new ATOM 0 HD12 LEU A 40 -0.434 -2.746 2.183 1.00 1.45 H new ATOM 0 HD13 LEU A 40 0.855 -1.797 1.407 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -0.532 -1.591 -1.339 1.00 0.91 H new ATOM 0 HD22 LEU A 40 1.184 -2.005 -1.112 1.00 0.91 H new ATOM 0 HD23 LEU A 40 0.116 -3.103 -2.018 1.00 0.91 H new ATOM 260 N LEU A 41 1.647 -7.040 0.686 1.00 0.34 N ATOM 261 CA LEU A 41 2.573 -8.088 1.056 1.00 0.37 C ATOM 262 C LEU A 41 2.599 -9.167 -0.008 1.00 0.36 C ATOM 263 O LEU A 41 3.659 -9.608 -0.435 1.00 0.45 O ATOM 264 CB LEU A 41 2.200 -8.682 2.411 1.00 0.46 C ATOM 265 CG LEU A 41 3.205 -8.391 3.516 1.00 0.61 C ATOM 266 CD1 LEU A 41 4.418 -9.291 3.368 1.00 0.99 C ATOM 267 CD2 LEU A 41 3.624 -6.935 3.462 1.00 0.91 C ATOM 0 H LEU A 41 0.931 -6.839 1.384 1.00 0.34 H new ATOM 0 HA LEU A 41 3.570 -7.655 1.136 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.226 -8.295 2.710 1.00 0.46 H new ATOM 0 HB3 LEU A 41 2.095 -9.762 2.306 1.00 0.46 H new ATOM 0 HG LEU A 41 2.739 -8.589 4.481 1.00 0.61 H new ATOM 0 HD11 LEU A 41 5.131 -9.075 4.164 1.00 0.99 H new ATOM 0 HD12 LEU A 41 4.107 -10.334 3.433 1.00 0.99 H new ATOM 0 HD13 LEU A 41 4.888 -9.112 2.401 1.00 0.99 H new ATOM 0 HD21 LEU A 41 4.343 -6.734 4.256 1.00 0.91 H new ATOM 0 HD22 LEU A 41 4.081 -6.724 2.495 1.00 0.91 H new ATOM 0 HD23 LEU A 41 2.749 -6.299 3.596 1.00 0.91 H new ATOM 275 N LYS A 42 1.434 -9.580 -0.447 1.00 0.40 N ATOM 276 CA LYS A 42 1.337 -10.601 -1.474 1.00 0.48 C ATOM 277 C LYS A 42 1.839 -10.058 -2.801 1.00 0.46 C ATOM 278 O LYS A 42 2.197 -10.812 -3.711 1.00 0.55 O ATOM 279 CB LYS A 42 -0.102 -11.090 -1.599 1.00 0.59 C ATOM 280 CG LYS A 42 -0.504 -12.052 -0.496 1.00 0.75 C ATOM 281 CD LYS A 42 0.115 -11.670 0.840 1.00 0.98 C ATOM 282 CE LYS A 42 -0.462 -12.487 1.980 1.00 1.27 C ATOM 283 NZ LYS A 42 -0.093 -13.920 1.883 1.00 1.83 N ATOM 0 H LYS A 42 0.537 -9.228 -0.112 1.00 0.40 H new ATOM 0 HA LYS A 42 1.962 -11.448 -1.190 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.773 -10.231 -1.586 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.230 -11.580 -2.564 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -1.590 -12.065 -0.403 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -0.195 -13.062 -0.764 1.00 0.75 H new ATOM 0 HD2 LYS A 42 1.194 -11.817 0.796 1.00 0.98 H new ATOM 0 HD3 LYS A 42 -0.054 -10.610 1.030 1.00 0.98 H new ATOM 0 HE2 LYS A 42 -0.107 -12.085 2.929 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -1.548 -12.392 1.980 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -0.508 -14.440 2.682 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 -0.454 -14.312 0.990 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 0.942 -14.014 1.909 1.00 1.83 H new ATOM 297 N TYR A 43 1.866 -8.742 -2.903 1.00 0.40 N ATOM 298 CA TYR A 43 2.314 -8.067 -4.109 1.00 0.42 C ATOM 299 C TYR A 43 3.823 -7.874 -4.101 1.00 0.42 C ATOM 300 O TYR A 43 4.470 -7.886 -5.151 1.00 0.55 O ATOM 301 CB TYR A 43 1.636 -6.698 -4.225 1.00 0.45 C ATOM 302 CG TYR A 43 0.722 -6.553 -5.421 1.00 0.54 C ATOM 303 CD1 TYR A 43 1.211 -6.119 -6.645 1.00 0.77 C ATOM 304 CD2 TYR A 43 -0.635 -6.837 -5.320 1.00 0.71 C ATOM 305 CE1 TYR A 43 0.374 -5.963 -7.735 1.00 0.96 C ATOM 306 CE2 TYR A 43 -1.476 -6.688 -6.406 1.00 0.86 C ATOM 307 CZ TYR A 43 -0.968 -6.252 -7.609 1.00 0.93 C ATOM 308 OH TYR A 43 -1.808 -6.100 -8.692 1.00 1.17 O ATOM 0 H TYR A 43 1.579 -8.111 -2.155 1.00 0.40 H new ATOM 0 HA TYR A 43 2.044 -8.691 -4.961 1.00 0.42 H new ATOM 0 HB2 TYR A 43 1.060 -6.513 -3.318 1.00 0.45 H new ATOM 0 HB3 TYR A 43 2.406 -5.928 -4.276 1.00 0.45 H new ATOM 0 HD1 TYR A 43 2.263 -5.899 -6.748 1.00 0.77 H new ATOM 0 HD2 TYR A 43 -1.038 -7.179 -4.378 1.00 0.71 H new ATOM 0 HE1 TYR A 43 0.769 -5.617 -8.679 1.00 0.96 H new ATOM 0 HE2 TYR A 43 -2.528 -6.913 -6.312 1.00 0.86 H new ATOM 0 HH TYR A 43 -2.721 -6.347 -8.435 1.00 1.17 H new ATOM 318 N MET A 44 4.384 -7.715 -2.912 1.00 0.34 N ATOM 319 CA MET A 44 5.816 -7.474 -2.765 1.00 0.40 C ATOM 320 C MET A 44 6.562 -8.718 -2.311 1.00 0.39 C ATOM 321 O MET A 44 7.657 -9.016 -2.789 1.00 0.52 O ATOM 322 CB MET A 44 6.026 -6.369 -1.737 1.00 0.42 C ATOM 323 CG MET A 44 5.438 -6.719 -0.378 1.00 0.44 C ATOM 324 SD MET A 44 5.038 -5.264 0.608 1.00 0.96 S ATOM 325 CE MET A 44 4.169 -4.259 -0.599 1.00 1.37 C ATOM 0 H MET A 44 3.870 -7.748 -2.031 1.00 0.34 H new ATOM 0 HA MET A 44 6.210 -7.185 -3.740 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.093 -6.176 -1.629 1.00 0.42 H new ATOM 0 HB3 MET A 44 5.570 -5.448 -2.100 1.00 0.42 H new ATOM 0 HG2 MET A 44 4.536 -7.315 -0.520 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.147 -7.340 0.170 1.00 0.44 H new ATOM 0 HE1 MET A 44 3.456 -3.612 -0.088 1.00 1.37 H new ATOM 0 HE2 MET A 44 4.886 -3.648 -1.147 1.00 1.37 H new ATOM 0 HE3 MET A 44 3.636 -4.906 -1.296 1.00 1.37 H new ATOM 335 N GLY A 45 5.962 -9.445 -1.393 1.00 0.32 N ATOM 336 CA GLY A 45 6.583 -10.631 -0.865 1.00 0.40 C ATOM 337 C GLY A 45 7.426 -10.306 0.343 1.00 0.37 C ATOM 338 O GLY A 45 8.504 -10.872 0.533 1.00 0.51 O ATOM 0 H GLY A 45 5.045 -9.232 -1.000 1.00 0.32 H new ATOM 0 HA2 GLY A 45 5.817 -11.357 -0.594 1.00 0.40 H new ATOM 0 HA3 GLY A 45 7.204 -11.094 -1.632 1.00 0.40 H new ATOM 342 N GLY A 46 6.931 -9.383 1.156 1.00 0.32 N ATOM 343 CA GLY A 46 7.644 -8.978 2.344 1.00 0.40 C ATOM 344 C GLY A 46 7.412 -7.517 2.652 1.00 0.32 C ATOM 345 O GLY A 46 7.797 -6.649 1.872 1.00 0.30 O ATOM 0 H GLY A 46 6.041 -8.906 1.009 1.00 0.32 H new ATOM 0 HA2 GLY A 46 7.321 -9.586 3.189 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.711 -9.159 2.210 1.00 0.40 H new ATOM 349 N LEU A 47 6.762 -7.237 3.772 1.00 0.33 N ATOM 350 CA LEU A 47 6.480 -5.861 4.150 1.00 0.32 C ATOM 351 C LEU A 47 7.694 -4.999 3.873 1.00 0.29 C ATOM 352 O LEU A 47 7.581 -3.854 3.443 1.00 0.30 O ATOM 353 CB LEU A 47 6.091 -5.767 5.625 1.00 0.43 C ATOM 354 CG LEU A 47 4.857 -4.912 5.915 1.00 0.67 C ATOM 355 CD1 LEU A 47 4.875 -4.424 7.354 1.00 1.30 C ATOM 356 CD2 LEU A 47 4.780 -3.742 4.946 1.00 1.21 C ATOM 0 H LEU A 47 6.422 -7.938 4.430 1.00 0.33 H new ATOM 0 HA LEU A 47 5.639 -5.503 3.557 1.00 0.32 H new ATOM 0 HB2 LEU A 47 5.914 -6.774 6.003 1.00 0.43 H new ATOM 0 HB3 LEU A 47 6.935 -5.361 6.183 1.00 0.43 H new ATOM 0 HG LEU A 47 3.968 -5.527 5.776 1.00 0.67 H new ATOM 0 HD11 LEU A 47 3.990 -3.817 7.543 1.00 1.30 H new ATOM 0 HD12 LEU A 47 4.879 -5.280 8.029 1.00 1.30 H new ATOM 0 HD13 LEU A 47 5.769 -3.824 7.524 1.00 1.30 H new ATOM 0 HD21 LEU A 47 3.896 -3.144 5.167 1.00 1.21 H new ATOM 0 HD22 LEU A 47 5.671 -3.124 5.051 1.00 1.21 H new ATOM 0 HD23 LEU A 47 4.718 -4.119 3.925 1.00 1.21 H new ATOM 364 N GLN A 48 8.859 -5.558 4.129 1.00 0.36 N ATOM 365 CA GLN A 48 10.109 -4.863 3.895 1.00 0.41 C ATOM 366 C GLN A 48 10.090 -4.243 2.516 1.00 0.36 C ATOM 367 O GLN A 48 10.356 -3.050 2.343 1.00 0.38 O ATOM 368 CB GLN A 48 11.268 -5.838 3.988 1.00 0.57 C ATOM 369 CG GLN A 48 12.619 -5.225 3.669 1.00 0.76 C ATOM 370 CD GLN A 48 12.956 -4.045 4.556 1.00 1.41 C ATOM 371 OE1 GLN A 48 12.080 -3.291 4.974 1.00 2.15 O ATOM 372 NE2 GLN A 48 14.232 -3.885 4.853 1.00 2.02 N ATOM 0 H GLN A 48 8.967 -6.501 4.503 1.00 0.36 H new ATOM 0 HA GLN A 48 10.231 -4.085 4.648 1.00 0.41 H new ATOM 0 HB2 GLN A 48 11.299 -6.255 4.995 1.00 0.57 H new ATOM 0 HB3 GLN A 48 11.087 -6.668 3.305 1.00 0.57 H new ATOM 0 HG2 GLN A 48 13.392 -5.986 3.776 1.00 0.76 H new ATOM 0 HG3 GLN A 48 12.630 -4.905 2.627 1.00 0.76 H new ATOM 0 HE21 GLN A 48 14.927 -4.535 4.484 1.00 2.02 H new ATOM 0 HE22 GLN A 48 14.523 -3.112 5.451 1.00 2.02 H new ATOM 380 N GLY A 49 9.764 -5.068 1.539 1.00 0.44 N ATOM 381 CA GLY A 49 9.704 -4.605 0.175 1.00 0.51 C ATOM 382 C GLY A 49 8.892 -3.342 0.082 1.00 0.45 C ATOM 383 O GLY A 49 9.142 -2.480 -0.760 1.00 0.55 O ATOM 0 H GLY A 49 9.539 -6.055 1.668 1.00 0.44 H new ATOM 0 HA2 GLY A 49 10.712 -4.425 -0.199 1.00 0.51 H new ATOM 0 HA3 GLY A 49 9.263 -5.375 -0.458 1.00 0.51 H new ATOM 387 N LEU A 50 7.924 -3.230 0.969 1.00 0.37 N ATOM 388 CA LEU A 50 7.074 -2.068 1.017 1.00 0.43 C ATOM 389 C LEU A 50 7.762 -0.984 1.827 1.00 0.40 C ATOM 390 O LEU A 50 7.776 0.184 1.453 1.00 0.56 O ATOM 391 CB LEU A 50 5.734 -2.437 1.636 1.00 0.46 C ATOM 392 CG LEU A 50 4.857 -1.260 2.009 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.713 -0.315 0.832 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.495 -1.738 2.481 1.00 0.59 C ATOM 0 H LEU A 50 7.709 -3.939 1.670 1.00 0.37 H new ATOM 0 HA LEU A 50 6.893 -1.695 0.009 1.00 0.43 H new ATOM 0 HB2 LEU A 50 5.189 -3.070 0.936 1.00 0.46 H new ATOM 0 HB3 LEU A 50 5.915 -3.034 2.530 1.00 0.46 H new ATOM 0 HG LEU A 50 5.332 -0.720 2.828 1.00 0.53 H new ATOM 0 HD11 LEU A 50 4.080 0.526 1.116 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.696 0.054 0.539 1.00 0.70 H new ATOM 0 HD13 LEU A 50 4.259 -0.844 -0.006 1.00 0.70 H new ATOM 0 HD21 LEU A 50 2.879 -0.878 2.745 1.00 0.59 H new ATOM 0 HD22 LEU A 50 3.010 -2.301 1.683 1.00 0.59 H new ATOM 0 HD23 LEU A 50 3.617 -2.379 3.355 1.00 0.59 H new ATOM 402 N ARG A 51 8.348 -1.391 2.932 1.00 0.31 N ATOM 403 CA ARG A 51 9.059 -0.476 3.800 1.00 0.40 C ATOM 404 C ARG A 51 10.087 0.274 2.989 1.00 0.42 C ATOM 405 O ARG A 51 10.446 1.410 3.291 1.00 0.61 O ATOM 406 CB ARG A 51 9.739 -1.255 4.912 1.00 0.46 C ATOM 407 CG ARG A 51 8.745 -1.901 5.852 1.00 0.70 C ATOM 408 CD ARG A 51 8.724 -1.206 7.204 1.00 0.88 C ATOM 409 NE ARG A 51 7.591 -1.633 8.024 1.00 1.60 N ATOM 410 CZ ARG A 51 7.595 -2.736 8.770 1.00 2.23 C ATOM 411 NH1 ARG A 51 8.668 -3.515 8.802 1.00 2.53 N ATOM 412 NH2 ARG A 51 6.526 -3.055 9.494 1.00 3.08 N ATOM 0 H ARG A 51 8.346 -2.359 3.253 1.00 0.31 H new ATOM 0 HA ARG A 51 8.360 0.234 4.243 1.00 0.40 H new ATOM 0 HB2 ARG A 51 10.376 -2.024 4.476 1.00 0.46 H new ATOM 0 HB3 ARG A 51 10.388 -0.586 5.477 1.00 0.46 H new ATOM 0 HG2 ARG A 51 7.750 -1.868 5.409 1.00 0.70 H new ATOM 0 HG3 ARG A 51 9.000 -2.952 5.986 1.00 0.70 H new ATOM 0 HD2 ARG A 51 9.654 -1.415 7.733 1.00 0.88 H new ATOM 0 HD3 ARG A 51 8.678 -0.127 7.056 1.00 0.88 H new ATOM 0 HE ARG A 51 6.751 -1.054 8.025 1.00 1.60 H new ATOM 0 HH11 ARG A 51 9.493 -3.270 8.254 1.00 2.53 H new ATOM 0 HH12 ARG A 51 8.668 -4.359 9.374 1.00 2.53 H new ATOM 0 HH21 ARG A 51 5.702 -2.454 9.478 1.00 3.08 H new ATOM 0 HH22 ARG A 51 6.530 -3.900 10.065 1.00 3.08 H new ATOM 424 N ASN A 52 10.574 -0.400 1.966 1.00 0.40 N ATOM 425 CA ASN A 52 11.556 0.182 1.071 1.00 0.51 C ATOM 426 C ASN A 52 10.839 0.853 -0.085 1.00 0.47 C ATOM 427 O ASN A 52 11.238 1.921 -0.551 1.00 0.65 O ATOM 428 CB ASN A 52 12.526 -0.876 0.544 1.00 0.68 C ATOM 429 CG ASN A 52 13.496 -1.370 1.601 1.00 1.02 C ATOM 430 OD1 ASN A 52 12.995 -1.623 2.800 1.00 1.76 O flip ATOM 431 ND2 ASN A 52 14.688 -1.537 1.338 1.00 1.39 N flip ATOM 0 H ASN A 52 10.305 -1.356 1.733 1.00 0.40 H new ATOM 0 HA ASN A 52 12.139 0.918 1.625 1.00 0.51 H new ATOM 0 HB2 ASN A 52 11.957 -1.722 0.157 1.00 0.68 H new ATOM 0 HB3 ASN A 52 13.089 -0.461 -0.292 1.00 0.68 H new ATOM 0 HD21 ASN A 52 15.037 -1.331 0.402 1.00 1.39 H new ATOM 0 HD22 ASN A 52 15.325 -1.881 2.056 1.00 1.39 H new ATOM 437 N ALA A 53 9.757 0.230 -0.521 1.00 0.39 N ATOM 438 CA ALA A 53 8.969 0.752 -1.623 1.00 0.35 C ATOM 439 C ALA A 53 8.256 2.033 -1.227 1.00 0.32 C ATOM 440 O ALA A 53 7.596 2.100 -0.195 1.00 0.50 O ATOM 441 CB ALA A 53 7.946 -0.277 -2.077 1.00 0.38 C ATOM 0 H ALA A 53 9.404 -0.642 -0.126 1.00 0.39 H new ATOM 0 HA ALA A 53 9.652 0.971 -2.444 1.00 0.35 H new ATOM 0 HB1 ALA A 53 7.363 0.129 -2.904 1.00 0.38 H new ATOM 0 HB2 ALA A 53 8.460 -1.181 -2.405 1.00 0.38 H new ATOM 0 HB3 ALA A 53 7.280 -0.519 -1.248 1.00 0.38 H new ATOM 447 N SER A 54 8.386 3.050 -2.049 1.00 0.27 N ATOM 448 CA SER A 54 7.737 4.300 -1.788 1.00 0.28 C ATOM 449 C SER A 54 6.545 4.410 -2.708 1.00 0.22 C ATOM 450 O SER A 54 6.220 3.465 -3.426 1.00 0.26 O ATOM 451 CB SER A 54 8.704 5.466 -2.010 1.00 0.38 C ATOM 452 OG SER A 54 8.032 6.716 -1.946 1.00 0.86 O ATOM 0 H SER A 54 8.939 3.028 -2.906 1.00 0.27 H new ATOM 0 HA SER A 54 7.410 4.342 -0.749 1.00 0.28 H new ATOM 0 HB2 SER A 54 9.492 5.436 -1.257 1.00 0.38 H new ATOM 0 HB3 SER A 54 9.187 5.360 -2.981 1.00 0.38 H new ATOM 0 HG SER A 54 8.024 7.036 -1.020 1.00 0.86 H new ATOM 458 N VAL A 55 5.916 5.556 -2.707 1.00 0.23 N ATOM 459 CA VAL A 55 4.769 5.773 -3.549 1.00 0.23 C ATOM 460 C VAL A 55 5.051 5.222 -4.933 1.00 0.24 C ATOM 461 O VAL A 55 4.188 4.645 -5.596 1.00 0.28 O ATOM 462 CB VAL A 55 4.463 7.267 -3.650 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.752 7.567 -4.946 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.645 7.723 -2.458 1.00 0.35 C ATOM 0 H VAL A 55 6.179 6.355 -2.131 1.00 0.23 H new ATOM 0 HA VAL A 55 3.908 5.263 -3.116 1.00 0.23 H new ATOM 0 HB VAL A 55 5.402 7.820 -3.642 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.540 8.634 -5.006 1.00 0.37 H new ATOM 0 HG12 VAL A 55 4.385 7.275 -5.784 1.00 0.37 H new ATOM 0 HG13 VAL A 55 2.817 7.008 -4.986 1.00 0.37 H new ATOM 0 HG21 VAL A 55 3.436 8.789 -2.546 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.706 7.171 -2.429 1.00 0.35 H new ATOM 0 HG23 VAL A 55 4.204 7.538 -1.541 1.00 0.35 H new ATOM 470 N GLU A 56 6.286 5.410 -5.347 1.00 0.28 N ATOM 471 CA GLU A 56 6.760 4.960 -6.638 1.00 0.36 C ATOM 472 C GLU A 56 6.452 3.483 -6.859 1.00 0.35 C ATOM 473 O GLU A 56 5.958 3.094 -7.912 1.00 0.46 O ATOM 474 CB GLU A 56 8.263 5.196 -6.713 1.00 0.43 C ATOM 475 CG GLU A 56 9.012 4.710 -5.481 1.00 0.55 C ATOM 476 CD GLU A 56 10.349 5.393 -5.315 1.00 1.07 C ATOM 477 OE1 GLU A 56 11.352 4.884 -5.860 1.00 1.37 O ATOM 478 OE2 GLU A 56 10.403 6.451 -4.649 1.00 1.90 O ATOM 0 H GLU A 56 6.997 5.885 -4.790 1.00 0.28 H new ATOM 0 HA GLU A 56 6.248 5.522 -7.419 1.00 0.36 H new ATOM 0 HB2 GLU A 56 8.659 4.690 -7.593 1.00 0.43 H new ATOM 0 HB3 GLU A 56 8.450 6.262 -6.846 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.403 4.888 -4.595 1.00 0.55 H new ATOM 0 HG3 GLU A 56 9.163 3.633 -5.552 1.00 0.55 H new ATOM 485 N GLU A 57 6.756 2.664 -5.869 1.00 0.29 N ATOM 486 CA GLU A 57 6.531 1.238 -5.971 1.00 0.34 C ATOM 487 C GLU A 57 5.124 0.888 -5.544 1.00 0.30 C ATOM 488 O GLU A 57 4.431 0.108 -6.196 1.00 0.36 O ATOM 489 CB GLU A 57 7.510 0.500 -5.067 1.00 0.39 C ATOM 490 CG GLU A 57 8.592 -0.258 -5.808 1.00 0.71 C ATOM 491 CD GLU A 57 8.151 -0.681 -7.194 1.00 1.09 C ATOM 492 OE1 GLU A 57 8.326 0.106 -8.149 1.00 1.59 O ATOM 493 OE2 GLU A 57 7.641 -1.815 -7.339 1.00 1.54 O ATOM 0 H GLU A 57 7.161 2.966 -4.983 1.00 0.29 H new ATOM 0 HA GLU A 57 6.677 0.942 -7.010 1.00 0.34 H new ATOM 0 HB2 GLU A 57 7.981 1.219 -4.397 1.00 0.39 H new ATOM 0 HB3 GLU A 57 6.954 -0.200 -4.444 1.00 0.39 H new ATOM 0 HG2 GLU A 57 9.481 0.367 -5.887 1.00 0.71 H new ATOM 0 HG3 GLU A 57 8.873 -1.141 -5.233 1.00 0.71 H new ATOM 500 N ILE A 58 4.723 1.461 -4.435 1.00 0.24 N ATOM 501 CA ILE A 58 3.421 1.220 -3.883 1.00 0.24 C ATOM 502 C ILE A 58 2.342 1.545 -4.897 1.00 0.27 C ATOM 503 O ILE A 58 1.293 0.910 -4.939 1.00 0.36 O ATOM 504 CB ILE A 58 3.227 2.064 -2.626 1.00 0.21 C ATOM 505 CG1 ILE A 58 4.174 1.581 -1.530 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.792 1.990 -2.169 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.470 2.628 -0.488 1.00 0.30 C ATOM 0 H ILE A 58 5.295 2.108 -3.892 1.00 0.24 H new ATOM 0 HA ILE A 58 3.343 0.164 -3.623 1.00 0.24 H new ATOM 0 HB ILE A 58 3.459 3.105 -2.850 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.739 0.708 -1.043 1.00 0.27 H new ATOM 0 HG13 ILE A 58 5.110 1.258 -1.986 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.664 2.595 -1.272 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.139 2.366 -2.957 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.534 0.954 -1.948 1.00 0.26 H new ATOM 0 HD11 ILE A 58 5.149 2.216 0.259 1.00 0.30 H new ATOM 0 HD12 ILE A 58 4.934 3.493 -0.963 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.542 2.934 -0.006 1.00 0.30 H new ATOM 514 N ALA A 59 2.614 2.523 -5.732 1.00 0.24 N ATOM 515 CA ALA A 59 1.665 2.934 -6.748 1.00 0.28 C ATOM 516 C ALA A 59 1.570 1.900 -7.861 1.00 0.34 C ATOM 517 O ALA A 59 1.289 2.239 -9.012 1.00 0.43 O ATOM 518 CB ALA A 59 2.062 4.287 -7.309 1.00 0.29 C ATOM 0 H ALA A 59 3.487 3.051 -5.729 1.00 0.24 H new ATOM 0 HA ALA A 59 0.681 3.016 -6.287 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.344 4.589 -8.072 1.00 0.29 H new ATOM 0 HB2 ALA A 59 2.071 5.025 -6.507 1.00 0.29 H new ATOM 0 HB3 ALA A 59 3.056 4.220 -7.752 1.00 0.29 H new ATOM 524 N LYS A 60 1.801 0.638 -7.525 1.00 0.34 N ATOM 525 CA LYS A 60 1.740 -0.427 -8.507 1.00 0.42 C ATOM 526 C LYS A 60 0.857 -1.541 -7.993 1.00 0.42 C ATOM 527 O LYS A 60 1.108 -2.723 -8.250 1.00 0.51 O ATOM 528 CB LYS A 60 3.134 -0.975 -8.795 1.00 0.49 C ATOM 529 CG LYS A 60 3.941 -0.163 -9.790 1.00 0.61 C ATOM 530 CD LYS A 60 4.326 1.194 -9.231 1.00 0.60 C ATOM 531 CE LYS A 60 5.423 1.839 -10.063 1.00 0.75 C ATOM 532 NZ LYS A 60 6.779 1.400 -9.634 1.00 1.10 N ATOM 0 H LYS A 60 2.032 0.331 -6.580 1.00 0.34 H new ATOM 0 HA LYS A 60 1.325 -0.024 -9.431 1.00 0.42 H new ATOM 0 HB2 LYS A 60 3.688 -1.031 -7.858 1.00 0.49 H new ATOM 0 HB3 LYS A 60 3.039 -1.994 -9.171 1.00 0.49 H new ATOM 0 HG2 LYS A 60 4.842 -0.713 -10.062 1.00 0.61 H new ATOM 0 HG3 LYS A 60 3.362 -0.029 -10.704 1.00 0.61 H new ATOM 0 HD2 LYS A 60 3.451 1.844 -9.211 1.00 0.60 H new ATOM 0 HD3 LYS A 60 4.664 1.083 -8.201 1.00 0.60 H new ATOM 0 HE2 LYS A 60 5.276 1.588 -11.114 1.00 0.75 H new ATOM 0 HE3 LYS A 60 5.350 2.923 -9.981 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 7.446 1.510 -10.424 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 7.094 1.981 -8.831 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 6.746 0.401 -9.346 1.00 1.10 H new ATOM 546 N VAL A 61 -0.167 -1.160 -7.257 1.00 0.39 N ATOM 547 CA VAL A 61 -1.092 -2.123 -6.693 1.00 0.43 C ATOM 548 C VAL A 61 -2.544 -1.689 -6.940 1.00 0.50 C ATOM 549 O VAL A 61 -2.785 -0.610 -7.480 1.00 0.58 O ATOM 550 CB VAL A 61 -0.811 -2.335 -5.185 1.00 0.43 C ATOM 551 CG1 VAL A 61 -0.356 -3.762 -4.925 1.00 0.54 C ATOM 552 CG2 VAL A 61 0.242 -1.372 -4.680 1.00 0.35 C ATOM 0 H VAL A 61 -0.380 -0.188 -7.035 1.00 0.39 H new ATOM 0 HA VAL A 61 -0.943 -3.080 -7.194 1.00 0.43 H new ATOM 0 HB VAL A 61 -1.741 -2.146 -4.649 1.00 0.43 H new ATOM 0 HG11 VAL A 61 -0.163 -3.894 -3.860 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -1.135 -4.456 -5.241 1.00 0.54 H new ATOM 0 HG13 VAL A 61 0.557 -3.961 -5.487 1.00 0.54 H new ATOM 0 HG21 VAL A 61 0.416 -1.547 -3.618 1.00 0.35 H new ATOM 0 HG22 VAL A 61 1.170 -1.527 -5.230 1.00 0.35 H new ATOM 0 HG23 VAL A 61 -0.101 -0.348 -4.827 1.00 0.35 H new ATOM 558 N PRO A 62 -3.523 -2.506 -6.530 1.00 0.56 N ATOM 559 CA PRO A 62 -4.955 -2.243 -6.748 1.00 0.66 C ATOM 560 C PRO A 62 -5.355 -0.814 -6.417 1.00 0.71 C ATOM 561 O PRO A 62 -5.418 -0.431 -5.250 1.00 1.49 O ATOM 562 CB PRO A 62 -5.654 -3.222 -5.791 1.00 0.75 C ATOM 563 CG PRO A 62 -4.569 -3.746 -4.916 1.00 0.72 C ATOM 564 CD PRO A 62 -3.334 -3.723 -5.755 1.00 0.62 C ATOM 0 HA PRO A 62 -5.225 -2.375 -7.796 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -6.425 -2.720 -5.206 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -6.143 -4.028 -6.338 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -4.450 -3.129 -4.026 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -4.793 -4.757 -4.575 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -2.429 -3.685 -5.149 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -3.255 -4.605 -6.391 1.00 0.62 H new ATOM 572 N GLY A 63 -5.616 -0.024 -7.446 1.00 0.68 N ATOM 573 CA GLY A 63 -6.004 1.359 -7.241 1.00 0.65 C ATOM 574 C GLY A 63 -4.887 2.173 -6.628 1.00 0.48 C ATOM 575 O GLY A 63 -4.875 3.403 -6.702 1.00 0.52 O ATOM 0 H GLY A 63 -5.567 -0.315 -8.422 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -6.293 1.800 -8.195 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -6.880 1.398 -6.593 1.00 0.65 H new ATOM 579 N ILE A 64 -3.944 1.476 -6.028 1.00 0.39 N ATOM 580 CA ILE A 64 -2.813 2.096 -5.400 1.00 0.30 C ATOM 581 C ILE A 64 -1.953 2.781 -6.446 1.00 0.39 C ATOM 582 O ILE A 64 -1.035 2.184 -7.007 1.00 0.41 O ATOM 583 CB ILE A 64 -1.992 1.048 -4.645 1.00 0.30 C ATOM 584 CG1 ILE A 64 -2.936 0.071 -3.929 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.055 1.725 -3.669 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.285 -0.748 -2.834 1.00 0.42 C ATOM 0 H ILE A 64 -3.948 0.458 -5.966 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.166 2.843 -4.689 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.385 0.481 -5.351 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -3.763 0.635 -3.499 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.363 -0.608 -4.667 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.476 0.970 -3.137 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.379 2.385 -4.212 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -1.634 2.308 -2.953 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -3.026 -1.409 -2.385 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -1.476 -1.344 -3.257 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -1.883 -0.081 -2.071 1.00 0.42 H new ATOM 593 N SER A 65 -2.292 4.024 -6.730 1.00 0.58 N ATOM 594 CA SER A 65 -1.581 4.821 -7.710 1.00 0.80 C ATOM 595 C SER A 65 -0.951 6.042 -7.052 1.00 0.98 C ATOM 596 O SER A 65 0.257 6.257 -7.131 1.00 1.90 O ATOM 597 CB SER A 65 -2.552 5.259 -8.800 1.00 0.75 C ATOM 598 OG SER A 65 -2.273 4.629 -10.044 1.00 1.17 O ATOM 0 H SER A 65 -3.071 4.511 -6.286 1.00 0.58 H new ATOM 0 HA SER A 65 -0.784 4.220 -8.148 1.00 0.80 H new ATOM 0 HB2 SER A 65 -3.571 5.023 -8.494 1.00 0.75 H new ATOM 0 HB3 SER A 65 -2.498 6.341 -8.921 1.00 0.75 H new ATOM 0 HG SER A 65 -2.917 4.934 -10.717 1.00 1.17 H new ATOM 604 N GLN A 66 -1.778 6.840 -6.408 1.00 0.76 N ATOM 605 CA GLN A 66 -1.304 8.037 -5.736 1.00 0.75 C ATOM 606 C GLN A 66 -1.895 8.114 -4.341 1.00 0.61 C ATOM 607 O GLN A 66 -1.173 8.170 -3.346 1.00 0.69 O ATOM 608 CB GLN A 66 -1.684 9.281 -6.535 1.00 0.79 C ATOM 609 CG GLN A 66 -1.007 10.553 -6.047 1.00 1.07 C ATOM 610 CD GLN A 66 0.507 10.466 -6.082 1.00 1.20 C ATOM 611 OE1 GLN A 66 1.091 9.773 -6.920 1.00 2.04 O ATOM 612 NE2 GLN A 66 1.152 11.176 -5.173 1.00 1.26 N ATOM 0 H GLN A 66 -2.783 6.683 -6.335 1.00 0.76 H new ATOM 0 HA GLN A 66 -0.218 7.990 -5.661 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -1.426 9.122 -7.582 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -2.765 9.415 -6.489 1.00 0.79 H new ATOM 0 HG2 GLN A 66 -1.332 11.391 -6.663 1.00 1.07 H new ATOM 0 HG3 GLN A 66 -1.330 10.763 -5.027 1.00 1.07 H new ATOM 0 HE21 GLN A 66 0.630 11.736 -4.498 1.00 1.26 H new ATOM 0 HE22 GLN A 66 2.172 11.164 -5.146 1.00 1.26 H new ATOM 620 N GLY A 67 -3.214 8.080 -4.265 1.00 0.48 N ATOM 621 CA GLY A 67 -3.865 8.142 -2.972 1.00 0.48 C ATOM 622 C GLY A 67 -3.424 7.000 -2.090 1.00 0.41 C ATOM 623 O GLY A 67 -2.784 7.201 -1.056 1.00 0.55 O ATOM 0 H GLY A 67 -3.842 8.011 -5.066 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -3.632 9.091 -2.489 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -4.947 8.108 -3.103 1.00 0.48 H new ATOM 627 N LEU A 68 -3.721 5.793 -2.527 1.00 0.27 N ATOM 628 CA LEU A 68 -3.350 4.611 -1.785 1.00 0.24 C ATOM 629 C LEU A 68 -1.841 4.519 -1.698 1.00 0.19 C ATOM 630 O LEU A 68 -1.283 4.266 -0.633 1.00 0.19 O ATOM 631 CB LEU A 68 -3.913 3.362 -2.461 1.00 0.27 C ATOM 632 CG LEU A 68 -4.482 2.318 -1.507 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.498 2.022 -0.396 1.00 0.39 C ATOM 634 CD2 LEU A 68 -5.810 2.787 -0.941 1.00 0.42 C ATOM 0 H LEU A 68 -4.221 5.607 -3.397 1.00 0.27 H new ATOM 0 HA LEU A 68 -3.765 4.678 -0.779 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.697 3.664 -3.155 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.123 2.900 -3.053 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.654 1.396 -2.063 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -3.921 1.275 0.275 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.570 1.642 -0.823 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.293 2.936 0.162 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -6.203 2.031 -0.262 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -5.665 3.721 -0.399 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.517 2.946 -1.755 1.00 0.42 H new ATOM 642 N ALA A 69 -1.184 4.751 -2.819 1.00 0.19 N ATOM 643 CA ALA A 69 0.264 4.695 -2.861 1.00 0.18 C ATOM 644 C ALA A 69 0.843 5.443 -1.674 1.00 0.15 C ATOM 645 O ALA A 69 1.627 4.897 -0.902 1.00 0.20 O ATOM 646 CB ALA A 69 0.797 5.257 -4.170 1.00 0.24 C ATOM 0 H ALA A 69 -1.628 4.979 -3.709 1.00 0.19 H new ATOM 0 HA ALA A 69 0.573 3.651 -2.804 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.886 5.202 -4.173 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.402 4.676 -5.003 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.486 6.297 -4.273 1.00 0.24 H new ATOM 652 N GLU A 70 0.451 6.696 -1.531 1.00 0.18 N ATOM 653 CA GLU A 70 0.921 7.493 -0.417 1.00 0.21 C ATOM 654 C GLU A 70 0.449 6.856 0.876 1.00 0.21 C ATOM 655 O GLU A 70 1.231 6.612 1.794 1.00 0.25 O ATOM 656 CB GLU A 70 0.389 8.924 -0.514 1.00 0.28 C ATOM 657 CG GLU A 70 0.846 9.667 -1.753 1.00 0.39 C ATOM 658 CD GLU A 70 0.902 11.160 -1.542 1.00 0.67 C ATOM 659 OE1 GLU A 70 -0.139 11.828 -1.721 1.00 0.81 O ATOM 660 OE2 GLU A 70 1.981 11.674 -1.185 1.00 1.10 O ATOM 0 H GLU A 70 -0.185 7.178 -2.166 1.00 0.18 H new ATOM 0 HA GLU A 70 2.010 7.532 -0.439 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -0.701 8.898 -0.499 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.706 9.480 0.368 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.832 9.307 -2.046 1.00 0.39 H new ATOM 0 HG3 GLU A 70 0.168 9.445 -2.577 1.00 0.39 H new ATOM 667 N LYS A 71 -0.841 6.555 0.917 1.00 0.23 N ATOM 668 CA LYS A 71 -1.457 5.954 2.078 1.00 0.28 C ATOM 669 C LYS A 71 -0.607 4.799 2.585 1.00 0.30 C ATOM 670 O LYS A 71 -0.466 4.585 3.789 1.00 0.41 O ATOM 671 CB LYS A 71 -2.859 5.464 1.709 1.00 0.32 C ATOM 672 CG LYS A 71 -3.880 6.573 1.463 1.00 0.52 C ATOM 673 CD LYS A 71 -3.268 7.969 1.511 1.00 0.42 C ATOM 674 CE LYS A 71 -4.095 8.963 0.715 1.00 0.56 C ATOM 675 NZ LYS A 71 -5.498 9.037 1.199 1.00 1.08 N ATOM 0 H LYS A 71 -1.485 6.723 0.144 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.534 6.696 2.873 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.789 4.848 0.812 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -3.227 4.822 2.509 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -4.346 6.420 0.490 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.671 6.503 2.210 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -3.195 8.301 2.547 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.253 7.937 1.114 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -3.637 9.950 0.781 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -4.089 8.678 -0.337 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -6.022 9.739 0.639 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -5.950 8.106 1.097 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -5.505 9.318 2.200 1.00 1.08 H new ATOM 689 N ILE A 72 -0.046 4.048 1.655 1.00 0.23 N ATOM 690 CA ILE A 72 0.801 2.921 2.001 1.00 0.25 C ATOM 691 C ILE A 72 2.209 3.398 2.295 1.00 0.24 C ATOM 692 O ILE A 72 2.851 2.947 3.238 1.00 0.29 O ATOM 693 CB ILE A 72 0.852 1.894 0.870 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.557 1.518 0.445 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.619 0.659 1.303 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.592 0.476 -0.639 1.00 0.34 C ATOM 0 H ILE A 72 -0.162 4.198 0.653 1.00 0.23 H new ATOM 0 HA ILE A 72 0.374 2.448 2.885 1.00 0.25 H new ATOM 0 HB ILE A 72 1.371 2.338 0.020 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -1.105 1.149 1.312 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -1.075 2.412 0.097 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.644 -0.060 0.484 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.638 0.939 1.571 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.127 0.209 2.166 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.628 0.253 -0.896 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -0.072 0.851 -1.521 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -0.102 -0.432 -0.287 1.00 0.34 H new ATOM 703 N PHE A 73 2.683 4.322 1.487 1.00 0.22 N ATOM 704 CA PHE A 73 4.011 4.867 1.680 1.00 0.25 C ATOM 705 C PHE A 73 4.182 5.246 3.144 1.00 0.31 C ATOM 706 O PHE A 73 5.094 4.781 3.830 1.00 0.41 O ATOM 707 CB PHE A 73 4.207 6.082 0.771 1.00 0.28 C ATOM 708 CG PHE A 73 5.331 6.988 1.185 1.00 0.34 C ATOM 709 CD1 PHE A 73 5.150 7.916 2.197 1.00 0.54 C ATOM 710 CD2 PHE A 73 6.564 6.914 0.560 1.00 0.54 C ATOM 711 CE1 PHE A 73 6.178 8.755 2.579 1.00 0.66 C ATOM 712 CE2 PHE A 73 7.596 7.747 0.936 1.00 0.66 C ATOM 713 CZ PHE A 73 7.405 8.669 1.949 1.00 0.64 C ATOM 0 H PHE A 73 2.172 4.710 0.694 1.00 0.22 H new ATOM 0 HA PHE A 73 4.765 4.124 1.419 1.00 0.25 H new ATOM 0 HB2 PHE A 73 4.391 5.735 -0.246 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.282 6.657 0.748 1.00 0.28 H new ATOM 0 HD1 PHE A 73 4.193 7.984 2.693 1.00 0.54 H new ATOM 0 HD2 PHE A 73 6.719 6.195 -0.231 1.00 0.54 H new ATOM 0 HE1 PHE A 73 6.024 9.476 3.368 1.00 0.66 H new ATOM 0 HE2 PHE A 73 8.553 7.680 0.440 1.00 0.66 H new ATOM 0 HZ PHE A 73 8.213 9.320 2.247 1.00 0.64 H new ATOM 723 N TRP A 74 3.258 6.057 3.620 1.00 0.34 N ATOM 724 CA TRP A 74 3.261 6.523 4.993 1.00 0.45 C ATOM 725 C TRP A 74 3.114 5.358 5.963 1.00 0.48 C ATOM 726 O TRP A 74 3.300 5.508 7.169 1.00 0.64 O ATOM 727 CB TRP A 74 2.135 7.533 5.199 1.00 0.59 C ATOM 728 CG TRP A 74 2.371 8.824 4.489 1.00 0.71 C ATOM 729 CD1 TRP A 74 1.985 9.144 3.221 1.00 0.90 C ATOM 730 CD2 TRP A 74 3.047 9.971 5.004 1.00 0.88 C ATOM 731 NE1 TRP A 74 2.386 10.421 2.915 1.00 1.04 N ATOM 732 CE2 TRP A 74 3.038 10.951 3.996 1.00 1.04 C ATOM 733 CE3 TRP A 74 3.661 10.259 6.221 1.00 1.09 C ATOM 734 CZ2 TRP A 74 3.617 12.203 4.171 1.00 1.31 C ATOM 735 CZ3 TRP A 74 4.235 11.504 6.394 1.00 1.42 C ATOM 736 CH2 TRP A 74 4.208 12.462 5.375 1.00 1.50 C ATOM 0 H TRP A 74 2.481 6.413 3.063 1.00 0.34 H new ATOM 0 HA TRP A 74 4.216 7.008 5.193 1.00 0.45 H new ATOM 0 HB2 TRP A 74 1.198 7.099 4.851 1.00 0.59 H new ATOM 0 HB3 TRP A 74 2.019 7.727 6.265 1.00 0.59 H new ATOM 0 HD1 TRP A 74 1.443 8.489 2.555 1.00 0.90 H new ATOM 0 HE1 TRP A 74 2.225 10.897 2.027 1.00 1.04 H new ATOM 0 HE3 TRP A 74 3.688 9.525 7.012 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 3.600 12.943 3.384 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 4.713 11.742 7.333 1.00 1.42 H new ATOM 0 HH2 TRP A 74 4.664 13.426 5.544 1.00 1.50 H new ATOM 747 N SER A 75 2.749 4.199 5.444 1.00 0.52 N ATOM 748 CA SER A 75 2.577 3.022 6.281 1.00 0.67 C ATOM 749 C SER A 75 3.926 2.539 6.817 1.00 0.76 C ATOM 750 O SER A 75 4.004 1.984 7.915 1.00 1.22 O ATOM 751 CB SER A 75 1.881 1.901 5.501 1.00 0.84 C ATOM 752 OG SER A 75 0.643 2.335 4.943 1.00 1.00 O ATOM 0 H SER A 75 2.566 4.046 4.452 1.00 0.52 H new ATOM 0 HA SER A 75 1.947 3.296 7.127 1.00 0.67 H new ATOM 0 HB2 SER A 75 2.537 1.552 4.703 1.00 0.84 H new ATOM 0 HB3 SER A 75 1.704 1.053 6.163 1.00 0.84 H new ATOM 0 HG SER A 75 -0.087 1.786 5.299 1.00 1.00 H new ATOM 758 N LEU A 76 4.984 2.719 6.033 1.00 0.64 N ATOM 759 CA LEU A 76 6.314 2.308 6.450 1.00 0.84 C ATOM 760 C LEU A 76 7.386 3.295 6.006 1.00 1.07 C ATOM 761 O LEU A 76 8.320 3.591 6.752 1.00 1.45 O ATOM 762 CB LEU A 76 6.650 0.921 5.918 1.00 0.92 C ATOM 763 CG LEU A 76 5.980 0.502 4.607 1.00 0.74 C ATOM 764 CD1 LEU A 76 4.505 0.226 4.829 1.00 1.19 C ATOM 765 CD2 LEU A 76 6.179 1.553 3.526 1.00 1.31 C ATOM 0 H LEU A 76 4.944 3.146 5.108 1.00 0.64 H new ATOM 0 HA LEU A 76 6.303 2.284 7.540 1.00 0.84 H new ATOM 0 HB2 LEU A 76 7.730 0.862 5.781 1.00 0.92 H new ATOM 0 HB3 LEU A 76 6.385 0.191 6.683 1.00 0.92 H new ATOM 0 HG LEU A 76 6.454 -0.418 4.264 1.00 0.74 H new ATOM 0 HD11 LEU A 76 4.044 -0.071 3.887 1.00 1.19 H new ATOM 0 HD12 LEU A 76 4.391 -0.577 5.557 1.00 1.19 H new ATOM 0 HD13 LEU A 76 4.019 1.127 5.203 1.00 1.19 H new ATOM 0 HD21 LEU A 76 5.692 1.227 2.607 1.00 1.31 H new ATOM 0 HD22 LEU A 76 5.743 2.497 3.852 1.00 1.31 H new ATOM 0 HD23 LEU A 76 7.245 1.689 3.343 1.00 1.31 H new ATOM 773 N LYS A 77 7.247 3.808 4.801 1.00 1.10 N ATOM 774 CA LYS A 77 8.208 4.748 4.248 1.00 1.55 C ATOM 775 C LYS A 77 8.339 5.994 5.112 1.00 1.37 C ATOM 776 O LYS A 77 9.165 6.868 4.835 1.00 1.74 O ATOM 777 CB LYS A 77 7.799 5.132 2.831 1.00 2.28 C ATOM 778 CG LYS A 77 7.873 3.984 1.843 1.00 2.99 C ATOM 779 CD LYS A 77 9.274 3.399 1.781 1.00 3.04 C ATOM 780 CE LYS A 77 10.234 4.332 1.059 1.00 3.86 C ATOM 781 NZ LYS A 77 11.652 3.928 1.241 1.00 4.42 N ATOM 0 H LYS A 77 6.470 3.588 4.178 1.00 1.10 H new ATOM 0 HA LYS A 77 9.182 4.259 4.227 1.00 1.55 H new ATOM 0 HB2 LYS A 77 6.780 5.519 2.849 1.00 2.28 H new ATOM 0 HB3 LYS A 77 8.442 5.941 2.483 1.00 2.28 H new ATOM 0 HG2 LYS A 77 7.165 3.207 2.131 1.00 2.99 H new ATOM 0 HG3 LYS A 77 7.578 4.333 0.853 1.00 2.99 H new ATOM 0 HD2 LYS A 77 9.637 3.212 2.792 1.00 3.04 H new ATOM 0 HD3 LYS A 77 9.246 2.437 1.270 1.00 3.04 H new ATOM 0 HE2 LYS A 77 9.995 4.345 -0.004 1.00 3.86 H new ATOM 0 HE3 LYS A 77 10.097 5.348 1.428 1.00 3.86 H new ATOM 0 HZ1 LYS A 77 12.275 4.717 0.974 1.00 4.42 H new ATOM 0 HZ2 LYS A 77 11.817 3.678 2.237 1.00 4.42 H new ATOM 0 HZ3 LYS A 77 11.859 3.105 0.639 1.00 4.42 H new ATOM 795 N HIS A 78 7.543 6.077 6.159 1.00 1.66 N ATOM 796 CA HIS A 78 7.596 7.222 7.046 1.00 2.18 C ATOM 797 C HIS A 78 7.571 6.773 8.494 1.00 2.90 C ATOM 798 O HIS A 78 6.468 6.682 9.071 1.00 3.54 O ATOM 799 CB HIS A 78 6.430 8.165 6.779 1.00 2.51 C ATOM 800 CG HIS A 78 6.368 9.297 7.756 1.00 3.19 C ATOM 801 ND1 HIS A 78 5.827 9.174 9.013 1.00 3.85 N ATOM 802 CD2 HIS A 78 6.796 10.578 7.659 1.00 3.87 C ATOM 803 CE1 HIS A 78 5.921 10.322 9.650 1.00 4.66 C ATOM 804 NE2 HIS A 78 6.504 11.191 8.851 1.00 4.69 N ATOM 805 OXT HIS A 78 8.655 6.491 9.052 1.00 3.32 O ATOM 0 H HIS A 78 6.855 5.369 6.416 1.00 1.66 H new ATOM 0 HA HIS A 78 8.528 7.754 6.855 1.00 2.18 H new ATOM 0 HB2 HIS A 78 6.516 8.566 5.769 1.00 2.51 H new ATOM 0 HB3 HIS A 78 5.497 7.603 6.820 1.00 2.51 H new ATOM 0 HD1 HIS A 78 5.415 8.322 9.395 1.00 3.85 H new ATOM 0 HD2 HIS A 78 7.276 11.031 6.805 1.00 3.87 H new ATOM 0 HE1 HIS A 78 5.579 10.518 10.655 1.00 4.66 H new TER 814 HIS A 78