USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 629 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 22 THR OG1 : rot -170:sc=-0.00186 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.306 K(o=0.3,f=-3.8!) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.2 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0326 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -175:sc= 0.871 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot -164:sc= 0.76 USER MOD Single : A 1 MET CE :methyl -151:sc= -0.0734 (180deg=-1.12) USER MOD Single : A 1 MET N :NH3+ 161:sc= 1.23 (180deg=1.1) USER MOD Single : A 2 GLN :FLIP amide:sc= 1.05 F(o=-0.015,f=1) USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= 1.14 (180deg=1.12) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0187 USER MOD Single : A 27 LYS NZ :NH3+ -179:sc= 1.17 (180deg=1.12) USER MOD Single : A 29 LYS NZ :NH3+ -176:sc= 0.00747 (180deg=0.00597) USER MOD Single : A 31 GLN : amide:sc= -0.0678 X(o=-0.068,f=-0.027) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 41 GLN : amide:sc= -0.0673 K(o=-0.067,f=-5!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0383 X(o=-0.038,f=-0.54) USER MOD Single : A 55 THR OG1 : rot -39:sc= 1.23 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.688 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 92:sc= 1.19 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.297 K(o=0.3,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.780 -4.458 -4.330 1.00 0.78 N ATOM 2 CA MET A 1 12.528 -5.012 -2.981 1.00 0.70 C ATOM 3 C MET A 1 11.107 -5.442 -2.849 1.00 0.62 C ATOM 4 O MET A 1 10.236 -5.086 -3.639 1.00 0.68 O ATOM 5 CB MET A 1 13.042 -4.043 -1.902 1.00 0.75 C ATOM 6 CG MET A 1 12.195 -2.805 -1.604 1.00 0.79 C ATOM 7 SD MET A 1 12.948 -1.719 -0.355 1.00 1.10 S ATOM 8 CE MET A 1 11.561 -0.560 -0.523 1.00 0.84 C ATOM 0 H1 MET A 1 13.645 -3.881 -4.312 1.00 0.78 H new ATOM 0 H2 MET A 1 12.897 -5.237 -5.009 1.00 0.78 H new ATOM 0 H3 MET A 1 11.975 -3.866 -4.618 1.00 0.78 H new ATOM 0 HA MET A 1 13.101 -5.926 -2.826 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.157 -4.603 -0.974 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.036 -3.707 -2.197 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.046 -2.242 -2.525 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.210 -3.119 -1.259 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.902 0.451 -0.298 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.179 -0.596 -1.543 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.768 -0.838 0.172 1.00 0.84 H new ATOM 20 N GLN A 2 10.815 -6.170 -1.756 1.00 0.59 N ATOM 21 CA GLN A 2 9.554 -6.832 -1.615 1.00 0.56 C ATOM 22 C GLN A 2 8.763 -6.187 -0.529 1.00 0.50 C ATOM 23 O GLN A 2 9.329 -5.990 0.545 1.00 0.60 O ATOM 24 CB GLN A 2 9.881 -8.308 -1.333 1.00 0.71 C ATOM 25 CG GLN A 2 8.615 -9.157 -1.199 1.00 1.15 C ATOM 26 CD GLN A 2 8.852 -10.660 -1.167 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.548 -11.189 -2.210 1.00 1.87 O flip ATOM 28 NE2 GLN A 2 8.603 -11.432 -0.243 1.00 1.72 N flip ATOM 0 H GLN A 2 11.452 -6.300 -0.970 1.00 0.59 H new ATOM 0 HA GLN A 2 8.935 -6.761 -2.509 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.500 -8.703 -2.139 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.466 -8.382 -0.416 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.095 -8.866 -0.286 1.00 1.15 H new ATOM 0 HG3 GLN A 2 7.950 -8.926 -2.032 1.00 1.15 H new ATOM 0 HE21 GLN A 2 8.084 -11.102 0.571 1.00 1.72 H new ATOM 0 HE22 GLN A 2 8.915 -12.402 -0.291 1.00 1.72 H new ATOM 37 N ILE A 3 7.449 -5.925 -0.650 1.00 0.44 N ATOM 38 CA ILE A 3 6.698 -5.473 0.481 1.00 0.42 C ATOM 39 C ILE A 3 5.429 -6.254 0.464 1.00 0.40 C ATOM 40 O ILE A 3 5.098 -6.871 -0.546 1.00 0.50 O ATOM 41 CB ILE A 3 6.376 -4.014 0.613 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.501 -3.484 -0.535 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.613 -3.149 0.901 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.488 -1.956 -0.552 1.00 0.72 C ATOM 0 H ILE A 3 6.914 -6.023 -1.513 1.00 0.44 H new ATOM 0 HA ILE A 3 7.350 -5.633 1.340 1.00 0.42 H new ATOM 0 HB ILE A 3 5.755 -3.924 1.504 1.00 0.48 H new ATOM 0 HG12 ILE A 3 5.877 -3.859 -1.487 1.00 0.55 H new ATOM 0 HG13 ILE A 3 4.483 -3.859 -0.425 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.315 -2.104 0.986 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.073 -3.472 1.835 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.330 -3.257 0.087 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.862 -1.607 -1.373 1.00 0.72 H new ATOM 0 HD12 ILE A 3 5.089 -1.585 0.392 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.504 -1.585 -0.687 1.00 0.72 H new ATOM 56 N PHE A 4 4.796 -6.299 1.650 1.00 0.37 N ATOM 57 CA PHE A 4 3.636 -7.064 1.986 1.00 0.38 C ATOM 58 C PHE A 4 2.499 -6.116 2.155 1.00 0.39 C ATOM 59 O PHE A 4 2.620 -5.026 2.713 1.00 0.60 O ATOM 60 CB PHE A 4 3.768 -8.023 3.181 1.00 0.45 C ATOM 61 CG PHE A 4 5.001 -8.841 3.003 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.017 -9.648 1.891 1.00 1.30 C ATOM 63 CD2 PHE A 4 5.957 -8.867 3.991 1.00 1.16 C ATOM 64 CE1 PHE A 4 6.139 -10.410 1.669 1.00 1.40 C ATOM 65 CE2 PHE A 4 7.005 -9.719 3.734 1.00 1.23 C ATOM 66 CZ PHE A 4 7.177 -10.432 2.571 1.00 0.85 C ATOM 0 H PHE A 4 5.128 -5.750 2.443 1.00 0.37 H new ATOM 0 HA PHE A 4 3.467 -7.755 1.160 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.819 -7.460 4.113 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.892 -8.669 3.246 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.176 -9.682 1.214 1.00 1.30 H new ATOM 0 HD2 PHE A 4 5.891 -8.271 4.889 1.00 1.16 H new ATOM 0 HE1 PHE A 4 6.207 -11.003 0.769 1.00 1.40 H new ATOM 0 HE2 PHE A 4 7.751 -9.837 4.506 1.00 1.23 H new ATOM 0 HZ PHE A 4 8.085 -10.983 2.375 1.00 0.85 H new ATOM 76 N VAL A 5 1.296 -6.567 1.758 1.00 0.35 N ATOM 77 CA VAL A 5 0.140 -5.807 2.121 1.00 0.35 C ATOM 78 C VAL A 5 -0.766 -6.746 2.840 1.00 0.35 C ATOM 79 O VAL A 5 -1.083 -7.812 2.316 1.00 0.46 O ATOM 80 CB VAL A 5 -0.555 -5.079 1.009 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.644 -4.107 1.490 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.489 -4.337 0.156 1.00 0.56 C ATOM 0 H VAL A 5 1.125 -7.413 1.214 1.00 0.35 H new ATOM 0 HA VAL A 5 0.463 -4.977 2.750 1.00 0.35 H new ATOM 0 HB VAL A 5 -1.072 -5.830 0.412 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -2.101 -3.618 0.630 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.406 -4.658 2.042 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.198 -3.354 2.140 1.00 0.58 H new ATOM 0 HG21 VAL A 5 -0.013 -3.807 -0.653 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.027 -3.623 0.779 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.194 -5.055 -0.263 1.00 0.56 H new ATOM 92 N LYS A 6 -1.324 -6.375 4.006 1.00 0.36 N ATOM 93 CA LYS A 6 -2.365 -7.114 4.650 1.00 0.39 C ATOM 94 C LYS A 6 -3.627 -6.434 4.245 1.00 0.46 C ATOM 95 O LYS A 6 -3.718 -5.209 4.172 1.00 0.53 O ATOM 96 CB LYS A 6 -2.352 -7.242 6.183 1.00 0.54 C ATOM 97 CG LYS A 6 -1.346 -8.275 6.696 1.00 1.22 C ATOM 98 CD LYS A 6 -1.883 -9.707 6.692 1.00 1.37 C ATOM 99 CE LYS A 6 -0.924 -10.623 7.456 1.00 1.93 C ATOM 100 NZ LYS A 6 0.218 -11.026 6.605 1.00 2.09 N ATOM 0 H LYS A 6 -1.043 -5.537 4.515 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.236 -8.148 4.331 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -2.120 -6.271 6.620 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -3.350 -7.515 6.526 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.447 -8.231 6.081 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -1.051 -8.009 7.711 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -2.871 -9.736 7.151 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.998 -10.059 5.667 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -0.556 -10.110 8.345 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -1.458 -11.510 7.798 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 0.807 -11.713 7.117 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.138 -11.460 5.729 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 0.788 -10.189 6.369 1.00 2.09 H new ATOM 114 N THR A 7 -4.685 -7.239 4.038 1.00 0.58 N ATOM 115 CA THR A 7 -6.041 -6.919 3.719 1.00 0.78 C ATOM 116 C THR A 7 -6.860 -6.753 4.953 1.00 0.94 C ATOM 117 O THR A 7 -6.393 -6.723 6.091 1.00 0.99 O ATOM 118 CB THR A 7 -6.720 -7.858 2.766 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.919 -9.180 3.246 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.810 -8.017 1.536 1.00 0.92 C ATOM 0 H THR A 7 -4.567 -8.250 4.105 1.00 0.58 H new ATOM 0 HA THR A 7 -5.972 -5.971 3.185 1.00 0.78 H new ATOM 0 HB THR A 7 -7.699 -7.416 2.578 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.368 -9.714 2.558 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.278 -8.696 0.823 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.660 -7.045 1.067 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.847 -8.423 1.846 1.00 0.92 H new ATOM 128 N LEU A 8 -8.199 -6.754 4.838 1.00 1.17 N ATOM 129 CA LEU A 8 -9.214 -6.692 5.844 1.00 1.39 C ATOM 130 C LEU A 8 -9.219 -7.882 6.742 1.00 1.44 C ATOM 131 O LEU A 8 -9.402 -7.700 7.945 1.00 1.60 O ATOM 132 CB LEU A 8 -10.577 -6.209 5.324 1.00 1.66 C ATOM 133 CG LEU A 8 -11.653 -5.864 6.368 1.00 2.11 C ATOM 134 CD1 LEU A 8 -11.971 -4.360 6.362 1.00 2.53 C ATOM 135 CD2 LEU A 8 -12.842 -6.798 6.091 1.00 2.43 C ATOM 0 H LEU A 8 -8.623 -6.805 3.912 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.936 -5.882 6.519 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.409 -5.325 4.710 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.980 -6.981 4.668 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.320 -6.038 7.391 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -12.735 -4.147 7.110 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -11.068 -3.796 6.595 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -12.337 -4.069 5.377 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -13.639 -6.595 6.807 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -13.211 -6.627 5.080 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.521 -7.835 6.190 1.00 2.43 H new ATOM 147 N THR A 9 -9.150 -9.072 6.120 1.00 1.41 N ATOM 148 CA THR A 9 -9.165 -10.368 6.723 1.00 1.51 C ATOM 149 C THR A 9 -7.829 -10.952 7.029 1.00 1.37 C ATOM 150 O THR A 9 -7.541 -11.643 8.005 1.00 1.62 O ATOM 151 CB THR A 9 -9.855 -11.381 5.859 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.297 -11.303 4.555 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.361 -11.099 5.729 1.00 2.08 C ATOM 0 H THR A 9 -9.077 -9.130 5.104 1.00 1.41 H new ATOM 0 HA THR A 9 -9.692 -10.178 7.658 1.00 1.51 H new ATOM 0 HB THR A 9 -9.719 -12.361 6.316 1.00 1.65 H new ATOM 0 HG1 THR A 9 -9.733 -11.959 3.973 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.820 -11.857 5.095 1.00 2.08 H new ATOM 0 HG22 THR A 9 -11.822 -11.124 6.716 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.510 -10.115 5.284 1.00 2.08 H new ATOM 161 N GLY A 10 -6.839 -10.723 6.148 1.00 1.18 N ATOM 162 CA GLY A 10 -5.517 -11.215 6.384 1.00 1.22 C ATOM 163 C GLY A 10 -4.713 -11.635 5.202 1.00 0.99 C ATOM 164 O GLY A 10 -3.570 -12.053 5.382 1.00 1.31 O ATOM 0 H GLY A 10 -6.952 -10.201 5.279 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -4.960 -10.440 6.910 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -5.592 -12.068 7.059 1.00 1.22 H new ATOM 168 N LYS A 11 -5.199 -11.614 3.948 1.00 0.73 N ATOM 169 CA LYS A 11 -4.558 -12.256 2.843 1.00 0.60 C ATOM 170 C LYS A 11 -3.394 -11.386 2.513 1.00 0.51 C ATOM 171 O LYS A 11 -3.596 -10.238 2.120 1.00 0.63 O ATOM 172 CB LYS A 11 -5.450 -12.336 1.593 1.00 0.75 C ATOM 173 CG LYS A 11 -4.720 -12.835 0.345 1.00 0.87 C ATOM 174 CD LYS A 11 -5.664 -12.909 -0.857 1.00 1.04 C ATOM 175 CE LYS A 11 -5.056 -13.334 -2.196 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.975 -12.788 -3.218 1.00 1.40 N ATOM 0 H LYS A 11 -6.064 -11.136 3.695 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.300 -13.279 3.116 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.291 -12.998 1.800 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.864 -11.348 1.390 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.888 -12.169 0.117 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.296 -13.820 0.538 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.467 -13.605 -0.614 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -6.121 -11.928 -0.989 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.048 -12.936 -2.317 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.981 -14.419 -2.270 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.655 -13.080 -4.164 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.935 -13.150 -3.050 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -5.981 -11.750 -3.160 1.00 1.40 H new ATOM 190 N THR A 12 -2.205 -12.008 2.591 1.00 0.49 N ATOM 191 CA THR A 12 -0.972 -11.370 2.245 1.00 0.48 C ATOM 192 C THR A 12 -0.802 -11.137 0.783 1.00 0.52 C ATOM 193 O THR A 12 -0.690 -12.067 -0.014 1.00 0.72 O ATOM 194 CB THR A 12 0.274 -11.996 2.798 1.00 0.64 C ATOM 195 OG1 THR A 12 0.029 -12.433 4.127 1.00 0.77 O ATOM 196 CG2 THR A 12 1.487 -11.054 2.877 1.00 0.78 C ATOM 0 H THR A 12 -2.097 -12.974 2.901 1.00 0.49 H new ATOM 0 HA THR A 12 -1.085 -10.410 2.748 1.00 0.48 H new ATOM 0 HB THR A 12 0.514 -12.804 2.106 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.882 -12.606 4.577 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.340 -11.593 3.288 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.733 -10.693 1.878 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.249 -10.207 3.520 1.00 0.78 H new ATOM 204 N ILE A 13 -0.714 -9.844 0.425 1.00 0.48 N ATOM 205 CA ILE A 13 -0.408 -9.567 -0.944 1.00 0.55 C ATOM 206 C ILE A 13 1.050 -9.274 -1.034 1.00 0.51 C ATOM 207 O ILE A 13 1.598 -8.615 -0.152 1.00 0.56 O ATOM 208 CB ILE A 13 -1.260 -8.438 -1.441 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.770 -8.728 -1.379 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.975 -8.276 -2.943 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.216 -10.073 -1.950 1.00 1.55 C ATOM 0 H ILE A 13 -0.844 -9.038 1.036 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.630 -10.422 -1.583 1.00 0.55 H new ATOM 0 HB ILE A 13 -1.025 -7.576 -0.817 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -3.088 -8.674 -0.338 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -3.294 -7.936 -1.914 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.579 -7.461 -3.342 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.081 -8.051 -3.091 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -1.225 -9.201 -3.463 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.297 -10.169 -1.853 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.939 -10.131 -3.003 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.730 -10.880 -1.402 1.00 1.55 H new ATOM 223 N THR A 14 1.744 -9.781 -2.070 1.00 0.55 N ATOM 224 CA THR A 14 3.139 -9.607 -2.331 1.00 0.54 C ATOM 225 C THR A 14 3.380 -8.670 -3.464 1.00 0.55 C ATOM 226 O THR A 14 3.097 -8.951 -4.627 1.00 0.72 O ATOM 227 CB THR A 14 3.980 -10.834 -2.519 1.00 0.67 C ATOM 228 OG1 THR A 14 3.813 -11.669 -1.384 1.00 1.08 O ATOM 229 CG2 THR A 14 5.504 -10.652 -2.618 1.00 1.03 C ATOM 0 H THR A 14 1.292 -10.358 -2.780 1.00 0.55 H new ATOM 0 HA THR A 14 3.480 -9.188 -1.384 1.00 0.54 H new ATOM 0 HB THR A 14 3.633 -11.221 -3.477 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.355 -12.478 -1.491 1.00 1.08 H new ATOM 0 HG21 THR A 14 5.979 -11.624 -2.752 1.00 1.03 H new ATOM 0 HG22 THR A 14 5.740 -10.013 -3.469 1.00 1.03 H new ATOM 0 HG23 THR A 14 5.875 -10.190 -1.703 1.00 1.03 H new ATOM 237 N LEU A 15 3.958 -7.472 -3.267 1.00 0.50 N ATOM 238 CA LEU A 15 4.328 -6.533 -4.280 1.00 0.55 C ATOM 239 C LEU A 15 5.793 -6.391 -4.511 1.00 0.52 C ATOM 240 O LEU A 15 6.570 -6.389 -3.557 1.00 0.58 O ATOM 241 CB LEU A 15 3.848 -5.154 -3.796 1.00 0.69 C ATOM 242 CG LEU A 15 2.358 -4.945 -3.479 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.299 -3.473 -3.040 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.485 -5.222 -4.715 1.00 1.55 C ATOM 0 H LEU A 15 4.183 -7.136 -2.330 1.00 0.50 H new ATOM 0 HA LEU A 15 3.886 -6.892 -5.210 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.412 -4.908 -2.896 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.127 -4.425 -4.556 1.00 0.69 H new ATOM 0 HG LEU A 15 1.975 -5.622 -2.715 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.272 -3.210 -2.787 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.936 -3.328 -2.168 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.647 -2.836 -3.854 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.436 -5.067 -4.462 1.00 1.55 H new ATOM 0 HD22 LEU A 15 1.768 -4.544 -5.520 1.00 1.55 H new ATOM 0 HD23 LEU A 15 1.631 -6.252 -5.040 1.00 1.55 H new ATOM 256 N GLU A 16 6.258 -6.177 -5.754 1.00 0.59 N ATOM 257 CA GLU A 16 7.582 -5.763 -6.100 1.00 0.63 C ATOM 258 C GLU A 16 7.597 -4.274 -6.148 1.00 0.65 C ATOM 259 O GLU A 16 6.794 -3.653 -6.843 1.00 0.81 O ATOM 260 CB GLU A 16 8.042 -6.270 -7.477 1.00 0.76 C ATOM 261 CG GLU A 16 8.157 -7.779 -7.702 1.00 1.41 C ATOM 262 CD GLU A 16 8.376 -8.227 -9.140 1.00 1.52 C ATOM 263 OE1 GLU A 16 9.517 -8.107 -9.661 1.00 1.95 O ATOM 264 OE2 GLU A 16 7.467 -8.701 -9.872 1.00 1.92 O ATOM 0 H GLU A 16 5.666 -6.302 -6.575 1.00 0.59 H new ATOM 0 HA GLU A 16 8.256 -6.178 -5.351 1.00 0.63 H new ATOM 0 HB2 GLU A 16 7.351 -5.876 -8.222 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.018 -5.830 -7.683 1.00 0.76 H new ATOM 0 HG2 GLU A 16 8.982 -8.154 -7.096 1.00 1.41 H new ATOM 0 HG3 GLU A 16 7.248 -8.252 -7.330 1.00 1.41 H new ATOM 271 N VAL A 17 8.496 -3.660 -5.359 1.00 0.61 N ATOM 272 CA VAL A 17 8.621 -2.238 -5.281 1.00 0.63 C ATOM 273 C VAL A 17 10.063 -1.863 -5.248 1.00 0.65 C ATOM 274 O VAL A 17 10.912 -2.608 -4.760 1.00 0.76 O ATOM 275 CB VAL A 17 7.926 -1.666 -4.080 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.435 -1.838 -4.413 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.404 -2.442 -2.841 1.00 0.92 C ATOM 0 H VAL A 17 9.151 -4.163 -4.761 1.00 0.61 H new ATOM 0 HA VAL A 17 8.140 -1.821 -6.166 1.00 0.63 H new ATOM 0 HB VAL A 17 8.132 -0.619 -3.858 1.00 0.70 H new ATOM 0 HG11 VAL A 17 5.832 -1.448 -3.593 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.201 -1.292 -5.327 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.214 -2.896 -4.556 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.913 -2.046 -1.952 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.154 -3.497 -2.954 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.484 -2.334 -2.738 1.00 0.92 H new ATOM 287 N GLU A 18 10.367 -0.637 -5.709 1.00 0.68 N ATOM 288 CA GLU A 18 11.628 0.012 -5.532 1.00 0.74 C ATOM 289 C GLU A 18 11.524 1.016 -4.436 1.00 0.71 C ATOM 290 O GLU A 18 10.401 1.485 -4.249 1.00 0.74 O ATOM 291 CB GLU A 18 12.015 0.775 -6.811 1.00 0.88 C ATOM 292 CG GLU A 18 12.405 -0.157 -7.960 1.00 1.16 C ATOM 293 CD GLU A 18 13.642 -0.960 -7.584 1.00 1.71 C ATOM 294 OE1 GLU A 18 14.671 -0.327 -7.224 1.00 2.33 O ATOM 295 OE2 GLU A 18 13.661 -2.211 -7.737 1.00 2.35 O ATOM 0 H GLU A 18 9.699 -0.070 -6.232 1.00 0.68 H new ATOM 0 HA GLU A 18 12.373 -0.749 -5.299 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.178 1.400 -7.124 1.00 0.88 H new ATOM 0 HB3 GLU A 18 12.848 1.443 -6.592 1.00 0.88 H new ATOM 0 HG2 GLU A 18 11.579 -0.831 -8.188 1.00 1.16 H new ATOM 0 HG3 GLU A 18 12.599 0.425 -8.861 1.00 1.16 H new ATOM 302 N PRO A 19 12.521 1.549 -3.795 1.00 0.74 N ATOM 303 CA PRO A 19 12.208 2.522 -2.788 1.00 0.74 C ATOM 304 C PRO A 19 11.963 3.872 -3.370 1.00 0.70 C ATOM 305 O PRO A 19 11.651 4.838 -2.677 1.00 0.74 O ATOM 306 CB PRO A 19 13.463 2.654 -1.927 1.00 0.86 C ATOM 307 CG PRO A 19 14.590 2.190 -2.863 1.00 0.95 C ATOM 308 CD PRO A 19 13.912 1.129 -3.744 1.00 0.82 C ATOM 0 HA PRO A 19 11.316 2.202 -2.249 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.615 3.681 -1.594 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.403 2.034 -1.032 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.982 3.015 -3.458 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.428 1.772 -2.305 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.355 1.095 -4.739 1.00 0.82 H new ATOM 0 HD3 PRO A 19 14.012 0.132 -3.316 1.00 0.82 H new ATOM 316 N SER A 20 12.235 3.998 -4.681 1.00 0.70 N ATOM 317 CA SER A 20 11.969 5.215 -5.384 1.00 0.74 C ATOM 318 C SER A 20 10.537 5.326 -5.781 1.00 0.71 C ATOM 319 O SER A 20 10.145 6.359 -6.322 1.00 0.80 O ATOM 320 CB SER A 20 12.860 5.327 -6.632 1.00 0.89 C ATOM 321 OG SER A 20 13.204 4.110 -7.277 1.00 1.45 O ATOM 0 H SER A 20 12.639 3.258 -5.254 1.00 0.70 H new ATOM 0 HA SER A 20 12.197 6.034 -4.701 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.354 5.965 -7.356 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.782 5.835 -6.348 1.00 0.89 H new ATOM 0 HG SER A 20 13.768 4.300 -8.055 1.00 1.45 H new ATOM 327 N ASP A 21 9.817 4.192 -5.731 1.00 0.70 N ATOM 328 CA ASP A 21 8.427 4.199 -6.071 1.00 0.73 C ATOM 329 C ASP A 21 7.563 5.052 -5.208 1.00 0.64 C ATOM 330 O ASP A 21 7.741 5.248 -4.008 1.00 0.66 O ATOM 331 CB ASP A 21 7.856 2.773 -6.148 1.00 0.87 C ATOM 332 CG ASP A 21 8.446 1.890 -7.238 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.974 2.490 -8.213 1.00 1.50 O ATOM 334 OD2 ASP A 21 8.303 0.639 -7.271 1.00 1.69 O ATOM 0 H ASP A 21 10.189 3.282 -5.459 1.00 0.70 H new ATOM 0 HA ASP A 21 8.401 4.661 -7.058 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.012 2.285 -5.186 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.779 2.839 -6.301 1.00 0.87 H new ATOM 339 N THR A 22 6.532 5.715 -5.762 1.00 0.63 N ATOM 340 CA THR A 22 5.586 6.550 -5.088 1.00 0.58 C ATOM 341 C THR A 22 4.429 5.712 -4.661 1.00 0.53 C ATOM 342 O THR A 22 4.249 4.600 -5.152 1.00 0.58 O ATOM 343 CB THR A 22 4.965 7.689 -5.842 1.00 0.63 C ATOM 344 OG1 THR A 22 4.444 7.253 -7.090 1.00 0.70 O ATOM 345 CG2 THR A 22 6.016 8.770 -6.145 1.00 0.75 C ATOM 0 H THR A 22 6.346 5.662 -6.764 1.00 0.63 H new ATOM 0 HA THR A 22 6.193 6.994 -4.299 1.00 0.58 H new ATOM 0 HB THR A 22 4.166 8.086 -5.216 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.189 8.031 -7.628 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.549 9.589 -6.692 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.429 9.148 -5.210 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.816 8.341 -6.748 1.00 0.75 H new ATOM 353 N ILE A 23 3.592 6.251 -3.756 1.00 0.51 N ATOM 354 CA ILE A 23 2.450 5.575 -3.226 1.00 0.48 C ATOM 355 C ILE A 23 1.387 5.480 -4.266 1.00 0.48 C ATOM 356 O ILE A 23 0.641 4.508 -4.368 1.00 0.51 O ATOM 357 CB ILE A 23 1.923 6.188 -1.962 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.041 6.299 -0.911 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.606 5.566 -1.469 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.735 5.024 -0.435 1.00 0.73 C ATOM 0 H ILE A 23 3.716 7.191 -3.380 1.00 0.51 H new ATOM 0 HA ILE A 23 2.775 4.572 -2.949 1.00 0.48 H new ATOM 0 HB ILE A 23 1.617 7.210 -2.185 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.808 6.961 -1.314 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.622 6.793 -0.035 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.290 6.063 -0.552 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.163 5.690 -2.232 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.756 4.504 -1.274 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.496 5.278 0.303 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.000 4.356 0.015 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.205 4.527 -1.284 1.00 0.73 H new ATOM 372 N GLU A 24 1.423 6.360 -5.283 1.00 0.50 N ATOM 373 CA GLU A 24 0.764 6.203 -6.542 1.00 0.53 C ATOM 374 C GLU A 24 1.149 5.044 -7.395 1.00 0.50 C ATOM 375 O GLU A 24 0.280 4.409 -7.991 1.00 0.55 O ATOM 376 CB GLU A 24 0.907 7.508 -7.344 1.00 0.64 C ATOM 377 CG GLU A 24 0.212 7.436 -8.705 1.00 0.95 C ATOM 378 CD GLU A 24 0.159 8.842 -9.285 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.214 9.516 -9.426 1.00 1.62 O ATOM 380 OE2 GLU A 24 -0.958 9.354 -9.564 1.00 1.56 O ATOM 0 H GLU A 24 1.945 7.234 -5.221 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.267 5.974 -6.271 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.487 8.333 -6.768 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.965 7.727 -7.490 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.755 6.769 -9.374 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.794 7.031 -8.597 1.00 0.95 H new ATOM 387 N ASN A 25 2.405 4.568 -7.466 1.00 0.51 N ATOM 388 CA ASN A 25 2.841 3.381 -8.136 1.00 0.52 C ATOM 389 C ASN A 25 2.500 2.155 -7.362 1.00 0.47 C ATOM 390 O ASN A 25 2.080 1.143 -7.921 1.00 0.53 O ATOM 391 CB ASN A 25 4.374 3.328 -8.250 1.00 0.64 C ATOM 392 CG ASN A 25 5.014 4.493 -8.992 1.00 1.23 C ATOM 393 OD1 ASN A 25 6.011 5.082 -8.576 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.318 4.897 -10.088 1.00 1.57 N ATOM 0 H ASN A 25 3.180 5.056 -7.016 1.00 0.51 H new ATOM 0 HA ASN A 25 2.348 3.411 -9.108 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.795 3.284 -7.245 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.652 2.402 -8.753 1.00 0.64 H new ATOM 0 HD21 ASN A 25 4.617 5.723 -10.606 1.00 1.57 H new ATOM 0 HD22 ASN A 25 3.497 4.374 -10.392 1.00 1.57 H new ATOM 401 N VAL A 26 2.465 2.250 -6.020 1.00 0.45 N ATOM 402 CA VAL A 26 2.147 1.126 -5.197 1.00 0.44 C ATOM 403 C VAL A 26 0.726 0.708 -5.356 1.00 0.40 C ATOM 404 O VAL A 26 0.427 -0.481 -5.464 1.00 0.44 O ATOM 405 CB VAL A 26 2.321 1.529 -3.763 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.795 0.527 -2.721 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.849 1.456 -3.604 1.00 0.62 C ATOM 0 H VAL A 26 2.658 3.109 -5.505 1.00 0.45 H new ATOM 0 HA VAL A 26 2.800 0.303 -5.487 1.00 0.44 H new ATOM 0 HB VAL A 26 1.800 2.471 -3.592 1.00 0.50 H new ATOM 0 HG11 VAL A 26 1.972 0.918 -1.719 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.726 0.376 -2.868 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.315 -0.424 -2.836 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.122 1.731 -2.585 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.188 0.441 -3.809 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.321 2.145 -4.305 1.00 0.62 H new ATOM 417 N LYS A 27 -0.245 1.636 -5.426 1.00 0.40 N ATOM 418 CA LYS A 27 -1.625 1.331 -5.642 1.00 0.41 C ATOM 419 C LYS A 27 -1.843 0.653 -6.950 1.00 0.38 C ATOM 420 O LYS A 27 -2.726 -0.200 -7.037 1.00 0.42 O ATOM 421 CB LYS A 27 -2.530 2.570 -5.526 1.00 0.51 C ATOM 422 CG LYS A 27 -2.363 3.210 -4.146 1.00 0.76 C ATOM 423 CD LYS A 27 -3.349 4.369 -3.987 1.00 0.82 C ATOM 424 CE LYS A 27 -3.326 5.051 -2.618 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.062 6.333 -2.552 1.00 1.11 N ATOM 0 H LYS A 27 -0.062 2.635 -5.329 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.907 0.643 -4.845 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.276 3.290 -6.304 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.571 2.287 -5.681 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.534 2.466 -3.368 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.342 3.571 -4.024 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -3.136 5.116 -4.752 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.357 3.998 -4.175 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.747 4.368 -1.880 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.289 5.228 -2.333 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.979 6.732 -1.595 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.660 7.000 -3.241 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -5.065 6.169 -2.773 1.00 1.11 H new ATOM 439 N ALA A 28 -1.123 1.166 -7.963 1.00 0.39 N ATOM 440 CA ALA A 28 -1.179 0.634 -9.289 1.00 0.39 C ATOM 441 C ALA A 28 -0.786 -0.803 -9.324 1.00 0.36 C ATOM 442 O ALA A 28 -1.284 -1.655 -10.058 1.00 0.42 O ATOM 443 CB ALA A 28 -0.337 1.503 -10.238 1.00 0.51 C ATOM 0 H ALA A 28 -0.493 1.961 -7.861 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.211 0.667 -9.637 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.384 1.092 -11.246 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.728 2.521 -10.242 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.699 1.514 -9.899 1.00 0.51 H new ATOM 449 N LYS A 29 0.242 -1.146 -8.527 1.00 0.39 N ATOM 450 CA LYS A 29 0.688 -2.487 -8.311 1.00 0.43 C ATOM 451 C LYS A 29 -0.423 -3.322 -7.776 1.00 0.44 C ATOM 452 O LYS A 29 -0.680 -4.406 -8.299 1.00 0.54 O ATOM 453 CB LYS A 29 2.033 -2.460 -7.565 1.00 0.54 C ATOM 454 CG LYS A 29 3.156 -1.839 -8.398 1.00 0.65 C ATOM 455 CD LYS A 29 4.458 -1.859 -7.594 1.00 1.08 C ATOM 456 CE LYS A 29 5.565 -1.026 -8.242 1.00 1.24 C ATOM 457 NZ LYS A 29 6.315 -1.719 -9.315 1.00 1.44 N ATOM 0 H LYS A 29 0.787 -0.456 -8.010 1.00 0.39 H new ATOM 0 HA LYS A 29 0.933 -3.013 -9.234 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.919 -1.897 -6.639 1.00 0.54 H new ATOM 0 HB3 LYS A 29 2.311 -3.477 -7.288 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.282 -2.393 -9.328 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.899 -0.815 -8.669 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.266 -1.482 -6.590 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.799 -2.889 -7.488 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.124 -0.118 -8.654 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.268 -0.716 -7.468 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 7.087 -1.107 -9.650 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.712 -2.606 -8.944 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.674 -1.931 -10.106 1.00 1.44 H new ATOM 471 N ILE A 30 -1.077 -2.913 -6.674 1.00 0.41 N ATOM 472 CA ILE A 30 -2.183 -3.503 -5.987 1.00 0.44 C ATOM 473 C ILE A 30 -3.281 -3.768 -6.960 1.00 0.45 C ATOM 474 O ILE A 30 -3.893 -4.827 -6.832 1.00 0.56 O ATOM 475 CB ILE A 30 -2.547 -2.763 -4.734 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.391 -2.770 -3.719 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.798 -3.409 -4.115 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.771 -2.016 -2.444 1.00 1.32 C ATOM 0 H ILE A 30 -0.787 -2.054 -6.207 1.00 0.41 H new ATOM 0 HA ILE A 30 -1.908 -4.479 -5.588 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.752 -1.724 -4.991 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.127 -3.798 -3.472 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.508 -2.313 -4.166 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.069 -2.877 -3.203 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.624 -3.357 -4.825 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.589 -4.452 -3.877 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.935 -2.038 -1.745 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.011 -0.982 -2.691 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.639 -2.490 -1.986 1.00 1.32 H new ATOM 490 N GLN A 31 -3.556 -2.844 -7.898 1.00 0.41 N ATOM 491 CA GLN A 31 -4.474 -2.884 -8.993 1.00 0.48 C ATOM 492 C GLN A 31 -4.065 -3.896 -10.008 1.00 0.52 C ATOM 493 O GLN A 31 -4.880 -4.783 -10.256 1.00 0.66 O ATOM 494 CB GLN A 31 -4.597 -1.497 -9.646 1.00 0.52 C ATOM 495 CG GLN A 31 -5.704 -1.413 -10.700 1.00 0.70 C ATOM 496 CD GLN A 31 -5.904 -0.048 -11.341 1.00 0.97 C ATOM 497 OE1 GLN A 31 -6.983 0.474 -11.618 1.00 1.70 O ATOM 498 NE2 GLN A 31 -4.797 0.616 -11.770 1.00 1.43 N ATOM 0 H GLN A 31 -3.065 -1.950 -7.881 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.447 -3.176 -8.598 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.788 -0.755 -8.871 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.645 -1.237 -10.109 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.486 -2.135 -11.487 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.643 -1.718 -10.239 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -3.869 0.240 -11.575 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -4.895 1.490 -12.287 1.00 1.43 H new ATOM 507 N ASP A 32 -2.833 -3.974 -10.542 1.00 0.50 N ATOM 508 CA ASP A 32 -2.285 -5.015 -11.353 1.00 0.60 C ATOM 509 C ASP A 32 -2.483 -6.384 -10.798 1.00 0.65 C ATOM 510 O ASP A 32 -3.009 -7.296 -11.434 1.00 0.81 O ATOM 511 CB ASP A 32 -0.816 -4.707 -11.688 1.00 0.67 C ATOM 512 CG ASP A 32 -0.312 -5.298 -12.996 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.057 -5.278 -14.012 1.00 1.55 O ATOM 514 OD2 ASP A 32 0.875 -5.718 -13.064 1.00 1.51 O ATOM 0 H ASP A 32 -2.153 -3.229 -10.388 1.00 0.50 H new ATOM 0 HA ASP A 32 -2.851 -5.028 -12.284 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -0.687 -3.625 -11.723 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.190 -5.076 -10.876 1.00 0.67 H new ATOM 519 N LYS A 33 -2.220 -6.540 -9.488 1.00 0.62 N ATOM 520 CA LYS A 33 -2.280 -7.748 -8.723 1.00 0.73 C ATOM 521 C LYS A 33 -3.664 -8.193 -8.394 1.00 0.69 C ATOM 522 O LYS A 33 -4.118 -9.181 -8.970 1.00 0.83 O ATOM 523 CB LYS A 33 -1.428 -7.577 -7.455 1.00 0.85 C ATOM 524 CG LYS A 33 -1.128 -8.837 -6.639 1.00 1.31 C ATOM 525 CD LYS A 33 -0.063 -9.738 -7.267 1.00 1.71 C ATOM 526 CE LYS A 33 1.213 -8.975 -7.629 1.00 2.26 C ATOM 527 NZ LYS A 33 2.299 -9.895 -8.035 1.00 2.62 N ATOM 0 H LYS A 33 -1.940 -5.746 -8.913 1.00 0.62 H new ATOM 0 HA LYS A 33 -1.876 -8.547 -9.345 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.478 -7.128 -7.744 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -1.932 -6.864 -6.803 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.801 -8.544 -5.642 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -2.048 -9.408 -6.517 1.00 1.31 H new ATOM 0 HD2 LYS A 33 0.183 -10.542 -6.573 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.470 -10.205 -8.164 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.003 -8.278 -8.440 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.538 -8.382 -6.774 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 3.149 -9.345 -8.273 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 2.515 -10.544 -7.252 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.997 -10.443 -8.866 1.00 2.62 H new ATOM 541 N GLU A 34 -4.377 -7.414 -7.563 1.00 0.63 N ATOM 542 CA GLU A 34 -5.646 -7.895 -7.114 1.00 0.67 C ATOM 543 C GLU A 34 -6.857 -7.433 -7.850 1.00 0.69 C ATOM 544 O GLU A 34 -7.930 -7.981 -7.603 1.00 0.95 O ATOM 545 CB GLU A 34 -5.757 -7.485 -5.636 1.00 0.73 C ATOM 546 CG GLU A 34 -4.863 -8.395 -4.792 1.00 0.83 C ATOM 547 CD GLU A 34 -5.385 -9.809 -4.577 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.147 -10.017 -3.596 1.00 1.37 O ATOM 549 OE2 GLU A 34 -5.058 -10.768 -5.327 1.00 1.48 O ATOM 0 H GLU A 34 -4.096 -6.497 -7.216 1.00 0.63 H new ATOM 0 HA GLU A 34 -5.650 -8.970 -7.294 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -5.457 -6.444 -5.512 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -6.792 -7.561 -5.302 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -3.884 -8.456 -5.268 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -4.716 -7.929 -3.818 1.00 0.83 H new ATOM 556 N GLY A 35 -6.751 -6.335 -8.618 1.00 0.63 N ATOM 557 CA GLY A 35 -7.848 -5.765 -9.335 1.00 0.68 C ATOM 558 C GLY A 35 -8.743 -4.806 -8.629 1.00 0.76 C ATOM 559 O GLY A 35 -9.967 -4.919 -8.693 1.00 1.12 O ATOM 0 H GLY A 35 -5.875 -5.828 -8.744 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.443 -5.256 -10.210 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.466 -6.585 -9.701 1.00 0.68 H new ATOM 563 N ILE A 36 -8.184 -3.822 -7.903 1.00 0.70 N ATOM 564 CA ILE A 36 -8.832 -2.868 -7.058 1.00 0.76 C ATOM 565 C ILE A 36 -8.520 -1.525 -7.624 1.00 0.71 C ATOM 566 O ILE A 36 -7.310 -1.365 -7.775 1.00 0.73 O ATOM 567 CB ILE A 36 -8.365 -2.953 -5.634 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.518 -4.317 -4.940 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.119 -1.929 -4.768 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.672 -4.431 -3.674 1.00 1.16 C ATOM 0 H ILE A 36 -7.174 -3.683 -7.911 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.904 -3.063 -7.034 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.295 -2.757 -5.712 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.566 -4.476 -4.687 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.234 -5.108 -5.635 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.773 -1.999 -3.737 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.931 -0.924 -5.146 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.188 -2.137 -4.806 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -7.819 -5.414 -3.226 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.620 -4.301 -3.927 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -7.973 -3.660 -2.965 1.00 1.16 H new ATOM 582 N PRO A 37 -9.397 -0.603 -7.892 1.00 0.75 N ATOM 583 CA PRO A 37 -9.001 0.719 -8.278 1.00 0.79 C ATOM 584 C PRO A 37 -8.252 1.580 -7.319 1.00 0.75 C ATOM 585 O PRO A 37 -8.438 1.243 -6.151 1.00 0.75 O ATOM 586 CB PRO A 37 -10.344 1.339 -8.658 1.00 0.95 C ATOM 587 CG PRO A 37 -11.250 0.176 -9.089 1.00 1.02 C ATOM 588 CD PRO A 37 -10.808 -0.901 -8.085 1.00 0.85 C ATOM 0 HA PRO A 37 -8.238 0.648 -9.053 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.777 1.877 -7.814 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.225 2.059 -9.467 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.309 0.419 -8.999 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.078 -0.124 -10.123 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.366 -0.837 -7.151 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.959 -1.906 -8.478 1.00 0.85 H new ATOM 596 N PRO A 38 -7.411 2.530 -7.605 1.00 0.81 N ATOM 597 CA PRO A 38 -6.537 3.106 -6.626 1.00 0.85 C ATOM 598 C PRO A 38 -7.216 4.139 -5.794 1.00 0.89 C ATOM 599 O PRO A 38 -6.821 4.304 -4.641 1.00 0.99 O ATOM 600 CB PRO A 38 -5.434 3.768 -7.451 1.00 1.01 C ATOM 601 CG PRO A 38 -6.018 3.966 -8.858 1.00 1.25 C ATOM 602 CD PRO A 38 -6.930 2.733 -8.963 1.00 0.98 C ATOM 0 HA PRO A 38 -6.177 2.348 -5.930 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.139 4.722 -7.013 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.542 3.142 -7.483 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.573 4.900 -8.948 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -5.247 3.977 -9.628 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.754 2.904 -9.656 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.383 1.863 -9.326 1.00 0.98 H new ATOM 610 N ASP A 39 -8.302 4.765 -6.282 1.00 0.96 N ATOM 611 CA ASP A 39 -9.154 5.707 -5.627 1.00 1.11 C ATOM 612 C ASP A 39 -9.709 5.129 -4.370 1.00 1.00 C ATOM 613 O ASP A 39 -9.836 5.750 -3.317 1.00 1.14 O ATOM 614 CB ASP A 39 -10.300 6.222 -6.512 1.00 1.39 C ATOM 615 CG ASP A 39 -9.551 7.198 -7.408 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.081 8.267 -6.933 1.00 2.23 O ATOM 617 OD2 ASP A 39 -9.506 6.961 -8.644 1.00 2.25 O ATOM 0 H ASP A 39 -8.613 4.590 -7.238 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.524 6.566 -5.396 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.776 5.422 -7.079 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -11.083 6.711 -5.932 1.00 1.39 H new ATOM 622 N GLN A 40 -9.876 3.798 -4.479 1.00 0.87 N ATOM 623 CA GLN A 40 -10.572 2.984 -3.530 1.00 0.84 C ATOM 624 C GLN A 40 -9.581 2.437 -2.562 1.00 0.67 C ATOM 625 O GLN A 40 -10.021 1.575 -1.802 1.00 0.80 O ATOM 626 CB GLN A 40 -11.292 1.878 -4.320 1.00 0.95 C ATOM 627 CG GLN A 40 -12.361 2.487 -5.230 1.00 1.32 C ATOM 628 CD GLN A 40 -13.238 1.450 -5.917 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.199 0.285 -5.523 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.888 1.931 -7.011 1.00 2.02 N ATOM 0 H GLN A 40 -9.508 3.264 -5.267 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.312 3.544 -2.959 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.571 1.320 -4.917 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.752 1.170 -3.631 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.992 3.152 -4.641 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -11.874 3.100 -5.989 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.844 2.925 -7.234 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.419 1.297 -7.608 1.00 2.02 H new ATOM 639 N GLN A 41 -8.292 2.818 -2.554 1.00 0.56 N ATOM 640 CA GLN A 41 -7.277 2.242 -1.727 1.00 0.51 C ATOM 641 C GLN A 41 -6.663 3.305 -0.885 1.00 0.49 C ATOM 642 O GLN A 41 -6.204 4.340 -1.367 1.00 0.65 O ATOM 643 CB GLN A 41 -6.133 1.657 -2.572 1.00 0.67 C ATOM 644 CG GLN A 41 -6.576 0.552 -3.534 1.00 0.69 C ATOM 645 CD GLN A 41 -5.293 0.107 -4.224 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.195 0.464 -3.800 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.540 -0.571 -5.376 1.00 0.61 N ATOM 0 H GLN A 41 -7.940 3.564 -3.154 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.750 1.462 -1.131 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.670 2.460 -3.145 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.368 1.260 -1.905 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -7.046 -0.274 -3.000 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.306 0.922 -4.254 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.497 -0.816 -5.628 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.768 -0.835 -5.988 1.00 0.61 H new ATOM 656 N ARG A 42 -6.655 3.040 0.433 1.00 0.47 N ATOM 657 CA ARG A 42 -5.721 3.732 1.265 1.00 0.55 C ATOM 658 C ARG A 42 -4.664 2.795 1.738 1.00 0.46 C ATOM 659 O ARG A 42 -4.981 1.612 1.853 1.00 0.52 O ATOM 660 CB ARG A 42 -6.407 4.529 2.388 1.00 0.73 C ATOM 661 CG ARG A 42 -7.093 5.788 1.853 1.00 1.04 C ATOM 662 CD ARG A 42 -8.136 6.403 2.790 1.00 1.28 C ATOM 663 NE ARG A 42 -8.421 7.816 2.415 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.478 8.496 2.949 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.553 7.896 3.539 1.00 2.34 N ATOM 666 NH2 ARG A 42 -9.526 9.837 2.700 1.00 2.78 N ATOM 0 H ARG A 42 -7.267 2.376 0.908 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.221 4.495 0.668 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.143 3.897 2.885 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -5.668 4.809 3.139 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.330 6.537 1.641 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -7.575 5.547 0.906 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -9.056 5.819 2.750 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.777 6.361 3.818 1.00 1.28 H new ATOM 0 HE ARG A 42 -7.813 8.286 1.744 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -10.599 6.879 3.600 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -11.310 8.465 3.918 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -8.796 10.278 2.141 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -10.292 10.398 3.073 1.00 2.78 H new ATOM 680 N LEU A 43 -3.437 3.288 1.987 1.00 0.46 N ATOM 681 CA LEU A 43 -2.433 2.421 2.517 1.00 0.42 C ATOM 682 C LEU A 43 -1.904 3.055 3.758 1.00 0.43 C ATOM 683 O LEU A 43 -1.832 4.280 3.842 1.00 0.55 O ATOM 684 CB LEU A 43 -1.314 2.097 1.513 1.00 0.55 C ATOM 685 CG LEU A 43 -1.817 1.575 0.155 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.680 1.547 -0.880 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.471 0.183 0.183 1.00 1.12 C ATOM 0 H LEU A 43 -3.147 4.253 1.828 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.880 1.453 2.742 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.719 2.995 1.347 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.651 1.352 1.953 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.596 2.285 -0.121 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -1.062 1.174 -1.830 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.288 2.555 -1.017 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.117 0.892 -0.528 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.790 -0.090 -0.823 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.751 -0.550 0.547 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -3.337 0.201 0.845 1.00 1.12 H new ATOM 699 N ILE A 44 -1.735 2.233 4.810 1.00 0.42 N ATOM 700 CA ILE A 44 -1.271 2.564 6.122 1.00 0.46 C ATOM 701 C ILE A 44 0.062 1.958 6.396 1.00 0.42 C ATOM 702 O ILE A 44 0.145 0.748 6.198 1.00 0.53 O ATOM 703 CB ILE A 44 -2.213 2.157 7.215 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.677 2.568 6.988 1.00 1.05 C ATOM 705 CG2 ILE A 44 -1.688 2.725 8.545 1.00 1.38 C ATOM 706 CD1 ILE A 44 -3.908 4.079 7.018 1.00 1.27 C ATOM 0 H ILE A 44 -1.945 1.238 4.731 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.202 3.652 6.127 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.234 1.067 7.230 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.008 2.179 6.025 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.298 2.100 7.752 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.361 2.439 9.354 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -0.693 2.327 8.743 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.638 3.812 8.482 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -4.964 4.289 6.850 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -3.609 4.474 7.989 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.315 4.553 6.236 1.00 1.27 H new ATOM 718 N PHE A 45 1.125 2.690 6.774 1.00 0.42 N ATOM 719 CA PHE A 45 2.355 2.153 7.270 1.00 0.46 C ATOM 720 C PHE A 45 2.520 2.560 8.694 1.00 0.68 C ATOM 721 O PHE A 45 2.468 3.756 8.979 1.00 1.50 O ATOM 722 CB PHE A 45 3.598 2.468 6.421 1.00 0.56 C ATOM 723 CG PHE A 45 4.859 1.995 7.059 1.00 0.64 C ATOM 724 CD1 PHE A 45 5.049 0.638 7.171 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.917 2.817 7.373 1.00 1.19 C ATOM 726 CE1 PHE A 45 6.275 0.104 7.491 1.00 1.20 C ATOM 727 CE2 PHE A 45 7.110 2.301 7.821 1.00 1.33 C ATOM 728 CZ PHE A 45 7.303 0.940 7.854 1.00 1.02 C ATOM 0 H PHE A 45 1.127 3.709 6.731 1.00 0.42 H new ATOM 0 HA PHE A 45 2.280 1.068 7.198 1.00 0.46 H new ATOM 0 HB2 PHE A 45 3.493 2.001 5.442 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.659 3.544 6.257 1.00 0.56 H new ATOM 0 HD1 PHE A 45 4.214 -0.026 7.003 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.808 3.886 7.266 1.00 1.19 H new ATOM 0 HE1 PHE A 45 6.429 -0.964 7.457 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.896 2.965 8.147 1.00 1.33 H new ATOM 0 HZ PHE A 45 8.254 0.532 8.162 1.00 1.02 H new ATOM 738 N ALA A 46 2.779 1.580 9.577 1.00 0.81 N ATOM 739 CA ALA A 46 2.803 1.727 10.999 1.00 0.96 C ATOM 740 C ALA A 46 1.456 2.127 11.496 1.00 0.97 C ATOM 741 O ALA A 46 0.630 1.268 11.796 1.00 1.21 O ATOM 742 CB ALA A 46 3.964 2.589 11.522 1.00 1.20 C ATOM 0 H ALA A 46 2.984 0.626 9.279 1.00 0.81 H new ATOM 0 HA ALA A 46 3.025 0.751 11.430 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.910 2.651 12.609 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.912 2.138 11.231 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.893 3.591 11.098 1.00 1.20 H new ATOM 748 N GLY A 47 1.131 3.432 11.493 1.00 0.99 N ATOM 749 CA GLY A 47 -0.148 3.914 11.911 1.00 1.10 C ATOM 750 C GLY A 47 -0.387 5.316 11.466 1.00 1.03 C ATOM 751 O GLY A 47 -0.906 6.155 12.201 1.00 1.30 O ATOM 0 H GLY A 47 1.771 4.168 11.194 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -0.928 3.268 11.509 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.218 3.861 12.997 1.00 1.10 H new ATOM 755 N LYS A 48 -0.007 5.527 10.194 1.00 0.98 N ATOM 756 CA LYS A 48 -0.091 6.751 9.459 1.00 1.05 C ATOM 757 C LYS A 48 -0.625 6.496 8.092 1.00 0.84 C ATOM 758 O LYS A 48 -0.210 5.523 7.464 1.00 0.81 O ATOM 759 CB LYS A 48 1.339 7.308 9.353 1.00 1.42 C ATOM 760 CG LYS A 48 1.661 8.500 8.447 1.00 1.61 C ATOM 761 CD LYS A 48 3.113 8.974 8.354 1.00 1.87 C ATOM 762 CE LYS A 48 3.547 9.585 9.687 1.00 2.22 C ATOM 763 NZ LYS A 48 3.109 10.984 9.887 1.00 2.55 N ATOM 0 H LYS A 48 0.393 4.775 9.633 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.757 7.454 9.959 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.650 7.582 10.361 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.979 6.485 9.035 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.328 8.250 7.439 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.057 9.344 8.782 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.763 8.137 8.099 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.214 9.710 7.556 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.153 8.974 10.499 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.634 9.544 9.755 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 3.443 11.323 10.812 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 3.506 11.583 9.135 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 2.071 11.031 9.855 1.00 2.55 H new ATOM 777 N GLN A 49 -1.561 7.347 7.636 1.00 0.84 N ATOM 778 CA GLN A 49 -2.077 7.246 6.307 1.00 0.80 C ATOM 779 C GLN A 49 -1.317 8.024 5.288 1.00 0.72 C ATOM 780 O GLN A 49 -1.204 9.245 5.382 1.00 0.83 O ATOM 781 CB GLN A 49 -3.516 7.785 6.378 1.00 1.03 C ATOM 782 CG GLN A 49 -4.299 7.564 5.082 1.00 1.67 C ATOM 783 CD GLN A 49 -5.766 7.760 5.438 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.420 6.812 5.873 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.296 8.960 5.080 1.00 2.48 N ATOM 0 H GLN A 49 -1.961 8.106 8.188 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.006 6.207 5.985 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.040 7.299 7.201 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.489 8.851 6.603 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.987 8.270 4.313 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.124 6.563 4.686 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.690 9.700 4.727 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -7.300 9.120 5.165 1.00 2.48 H new ATOM 794 N LEU A 50 -0.711 7.310 4.322 1.00 0.69 N ATOM 795 CA LEU A 50 0.248 7.836 3.401 1.00 0.66 C ATOM 796 C LEU A 50 -0.334 8.812 2.437 1.00 0.72 C ATOM 797 O LEU A 50 -1.531 8.915 2.174 1.00 0.90 O ATOM 798 CB LEU A 50 1.027 6.690 2.733 1.00 0.65 C ATOM 799 CG LEU A 50 1.552 5.612 3.696 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.268 4.497 2.916 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.322 6.042 4.957 1.00 0.74 C ATOM 0 H LEU A 50 -0.899 6.318 4.177 1.00 0.69 H new ATOM 0 HA LEU A 50 0.966 8.429 3.967 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.381 6.213 1.996 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.872 7.113 2.190 1.00 0.65 H new ATOM 0 HG LEU A 50 0.637 5.238 4.156 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.633 3.742 3.613 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.571 4.037 2.216 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.108 4.920 2.366 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.618 5.158 5.521 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.211 6.602 4.667 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.683 6.671 5.577 1.00 0.74 H new ATOM 813 N GLU A 51 0.611 9.590 1.880 1.00 0.70 N ATOM 814 CA GLU A 51 0.355 10.504 0.811 1.00 0.76 C ATOM 815 C GLU A 51 0.864 9.940 -0.470 1.00 0.77 C ATOM 816 O GLU A 51 2.017 9.533 -0.604 1.00 1.23 O ATOM 817 CB GLU A 51 1.131 11.780 1.179 1.00 0.88 C ATOM 818 CG GLU A 51 0.565 12.459 2.427 1.00 1.35 C ATOM 819 CD GLU A 51 1.424 13.684 2.706 1.00 1.46 C ATOM 820 OE1 GLU A 51 2.510 13.466 3.306 1.00 1.94 O ATOM 821 OE2 GLU A 51 1.152 14.823 2.239 1.00 1.89 O ATOM 0 H GLU A 51 1.585 9.583 2.184 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.709 10.700 0.679 1.00 0.76 H new ATOM 0 HB2 GLU A 51 2.179 11.531 1.346 1.00 0.88 H new ATOM 0 HB3 GLU A 51 1.099 12.477 0.342 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.475 12.747 2.270 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.582 11.776 3.277 1.00 1.35 H new ATOM 828 N ASP A 52 0.052 10.037 -1.538 1.00 0.66 N ATOM 829 CA ASP A 52 0.138 9.508 -2.864 1.00 0.65 C ATOM 830 C ASP A 52 1.390 9.890 -3.577 1.00 0.60 C ATOM 831 O ASP A 52 2.051 9.032 -4.160 1.00 0.62 O ATOM 832 CB ASP A 52 -0.998 9.785 -3.863 1.00 0.81 C ATOM 833 CG ASP A 52 -2.344 9.358 -3.293 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.838 10.031 -2.350 1.00 1.44 O ATOM 835 OD2 ASP A 52 -2.924 8.333 -3.738 1.00 1.56 O ATOM 0 H ASP A 52 -0.807 10.580 -1.447 1.00 0.66 H new ATOM 0 HA ASP A 52 0.084 8.452 -2.601 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.023 10.847 -4.105 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.807 9.250 -4.793 1.00 0.81 H new ATOM 840 N GLY A 53 1.733 11.190 -3.571 1.00 0.68 N ATOM 841 CA GLY A 53 2.994 11.656 -4.057 1.00 0.73 C ATOM 842 C GLY A 53 4.139 11.804 -3.115 1.00 0.72 C ATOM 843 O GLY A 53 4.912 12.760 -3.130 1.00 0.97 O ATOM 0 H GLY A 53 1.124 11.931 -3.223 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.309 10.976 -4.849 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.825 12.628 -4.520 1.00 0.73 H new ATOM 847 N ARG A 54 4.402 10.734 -2.344 1.00 0.64 N ATOM 848 CA ARG A 54 5.610 10.480 -1.622 1.00 0.63 C ATOM 849 C ARG A 54 6.096 9.148 -2.083 1.00 0.59 C ATOM 850 O ARG A 54 5.373 8.275 -2.561 1.00 0.62 O ATOM 851 CB ARG A 54 5.387 10.512 -0.102 1.00 0.69 C ATOM 852 CG ARG A 54 4.531 11.642 0.473 1.00 0.82 C ATOM 853 CD ARG A 54 5.242 12.996 0.439 1.00 1.18 C ATOM 854 NE ARG A 54 4.277 13.950 1.055 1.00 1.50 N ATOM 855 CZ ARG A 54 4.504 15.287 1.207 1.00 2.00 C ATOM 856 NH1 ARG A 54 5.668 15.882 0.813 1.00 2.48 N ATOM 857 NH2 ARG A 54 3.527 16.136 1.639 1.00 2.49 N ATOM 0 H ARG A 54 3.716 9.990 -2.216 1.00 0.64 H new ATOM 0 HA ARG A 54 6.351 11.255 -1.817 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.931 9.566 0.189 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.364 10.555 0.378 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.601 11.710 -0.091 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.263 11.402 1.502 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.178 12.965 0.997 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.489 13.287 -0.582 1.00 1.18 H new ATOM 0 HE ARG A 54 3.386 13.578 1.385 1.00 1.50 H new ATOM 0 HH11 ARG A 54 6.408 15.323 0.387 1.00 2.48 H new ATOM 0 HH12 ARG A 54 5.798 16.885 0.945 1.00 2.48 H new ATOM 0 HH21 ARG A 54 2.598 15.776 1.858 1.00 2.49 H new ATOM 0 HH22 ARG A 54 3.726 17.131 1.743 1.00 2.49 H new ATOM 871 N THR A 55 7.382 8.933 -1.751 1.00 0.63 N ATOM 872 CA THR A 55 7.949 7.652 -2.037 1.00 0.61 C ATOM 873 C THR A 55 8.142 6.796 -0.833 1.00 0.59 C ATOM 874 O THR A 55 8.052 7.204 0.323 1.00 0.64 O ATOM 875 CB THR A 55 9.281 7.672 -2.729 1.00 0.68 C ATOM 876 OG1 THR A 55 10.281 8.283 -1.928 1.00 0.75 O ATOM 877 CG2 THR A 55 9.285 8.416 -4.075 1.00 0.76 C ATOM 0 H THR A 55 8.003 9.609 -1.306 1.00 0.63 H new ATOM 0 HA THR A 55 7.191 7.243 -2.705 1.00 0.61 H new ATOM 0 HB THR A 55 9.492 6.617 -2.905 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.900 9.057 -1.464 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.285 8.382 -4.506 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.580 7.940 -4.756 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.993 9.454 -3.918 1.00 0.76 H new ATOM 885 N LEU A 56 8.355 5.478 -0.994 1.00 0.58 N ATOM 886 CA LEU A 56 8.783 4.598 0.049 1.00 0.59 C ATOM 887 C LEU A 56 9.971 5.075 0.812 1.00 0.64 C ATOM 888 O LEU A 56 10.058 4.890 2.024 1.00 0.70 O ATOM 889 CB LEU A 56 9.040 3.247 -0.638 1.00 0.60 C ATOM 890 CG LEU A 56 7.815 2.599 -1.308 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.049 1.130 -1.701 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.616 2.567 -0.346 1.00 1.03 C ATOM 0 H LEU A 56 8.224 5.006 -1.888 1.00 0.58 H new ATOM 0 HA LEU A 56 8.013 4.533 0.818 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.814 3.385 -1.393 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.437 2.553 0.103 1.00 0.60 H new ATOM 0 HG LEU A 56 7.630 3.208 -2.193 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.149 0.731 -2.168 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.880 1.069 -2.404 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.284 0.548 -0.810 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.763 2.105 -0.843 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.876 1.989 0.541 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.357 3.585 -0.053 1.00 1.03 H new ATOM 904 N SER A 57 10.947 5.712 0.141 1.00 0.68 N ATOM 905 CA SER A 57 12.115 6.288 0.731 1.00 0.75 C ATOM 906 C SER A 57 11.914 7.427 1.671 1.00 0.76 C ATOM 907 O SER A 57 12.667 7.573 2.634 1.00 0.84 O ATOM 908 CB SER A 57 12.993 6.830 -0.408 1.00 0.84 C ATOM 909 OG SER A 57 14.317 7.138 0.004 1.00 1.19 O ATOM 0 H SER A 57 10.919 5.832 -0.872 1.00 0.68 H new ATOM 0 HA SER A 57 12.545 5.480 1.323 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.031 6.093 -1.211 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.530 7.727 -0.820 1.00 0.84 H new ATOM 0 HG SER A 57 14.827 7.476 -0.761 1.00 1.19 H new ATOM 915 N ASP A 58 10.811 8.179 1.512 1.00 0.75 N ATOM 916 CA ASP A 58 10.432 9.279 2.343 1.00 0.78 C ATOM 917 C ASP A 58 10.023 8.736 3.669 1.00 0.77 C ATOM 918 O ASP A 58 10.527 9.157 4.708 1.00 0.86 O ATOM 919 CB ASP A 58 9.315 10.076 1.647 1.00 0.83 C ATOM 920 CG ASP A 58 9.989 10.718 0.443 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.902 11.548 0.700 1.00 1.86 O ATOM 922 OD2 ASP A 58 9.603 10.547 -0.744 1.00 1.90 O ATOM 0 H ASP A 58 10.145 8.009 0.759 1.00 0.75 H new ATOM 0 HA ASP A 58 11.258 9.971 2.505 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.496 9.425 1.342 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.893 10.829 2.312 1.00 0.83 H new ATOM 927 N TYR A 59 9.116 7.744 3.706 1.00 0.72 N ATOM 928 CA TYR A 59 8.601 7.090 4.869 1.00 0.73 C ATOM 929 C TYR A 59 9.552 6.102 5.452 1.00 0.76 C ATOM 930 O TYR A 59 9.166 5.387 6.374 1.00 0.89 O ATOM 931 CB TYR A 59 7.300 6.319 4.592 1.00 0.73 C ATOM 932 CG TYR A 59 6.160 7.232 4.296 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.631 8.079 5.240 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.717 7.178 2.995 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.717 9.031 4.853 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.822 8.153 2.622 1.00 0.70 C ATOM 937 CZ TYR A 59 4.292 9.023 3.546 1.00 0.74 C ATOM 938 OH TYR A 59 3.171 9.818 3.230 1.00 0.86 O ATOM 0 H TYR A 59 8.710 7.369 2.849 1.00 0.72 H new ATOM 0 HA TYR A 59 8.425 7.909 5.566 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.451 5.644 3.750 1.00 0.73 H new ATOM 0 HB3 TYR A 59 7.054 5.701 5.456 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.930 7.998 6.275 1.00 0.74 H new ATOM 0 HD2 TYR A 59 6.052 6.415 2.308 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.345 9.763 5.555 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.530 8.237 1.586 1.00 0.70 H new ATOM 0 HH TYR A 59 3.366 10.756 3.437 1.00 0.86 H new ATOM 948 N ASN A 60 10.750 6.013 4.848 1.00 0.74 N ATOM 949 CA ASN A 60 11.774 5.117 5.289 1.00 0.79 C ATOM 950 C ASN A 60 11.383 3.680 5.250 1.00 0.75 C ATOM 951 O ASN A 60 11.742 2.877 6.108 1.00 0.86 O ATOM 952 CB ASN A 60 12.656 5.531 6.479 1.00 0.95 C ATOM 953 CG ASN A 60 13.040 6.999 6.610 1.00 1.25 C ATOM 954 OD1 ASN A 60 14.066 7.471 6.124 1.00 1.84 O ATOM 955 ND2 ASN A 60 12.113 7.793 7.209 1.00 1.83 N ATOM 0 H ASN A 60 11.013 6.574 4.038 1.00 0.74 H new ATOM 0 HA ASN A 60 12.508 5.242 4.493 1.00 0.79 H new ATOM 0 HB2 ASN A 60 12.141 5.238 7.394 1.00 0.95 H new ATOM 0 HB3 ASN A 60 13.576 4.949 6.431 1.00 0.95 H new ATOM 0 HD21 ASN A 60 12.262 8.801 7.261 1.00 1.83 H new ATOM 0 HD22 ASN A 60 11.269 7.381 7.606 1.00 1.83 H new ATOM 962 N ILE A 61 10.652 3.230 4.213 1.00 0.67 N ATOM 963 CA ILE A 61 10.170 1.890 4.092 1.00 0.65 C ATOM 964 C ILE A 61 11.112 0.989 3.368 1.00 0.66 C ATOM 965 O ILE A 61 11.463 1.101 2.195 1.00 0.75 O ATOM 966 CB ILE A 61 8.893 1.888 3.305 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.830 2.508 4.229 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.345 0.531 2.835 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.657 3.039 3.406 1.00 0.82 C ATOM 0 H ILE A 61 10.387 3.825 3.428 1.00 0.67 H new ATOM 0 HA ILE A 61 10.040 1.525 5.111 1.00 0.65 H new ATOM 0 HB ILE A 61 9.113 2.426 2.383 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.476 1.761 4.940 1.00 0.70 H new ATOM 0 HG13 ILE A 61 8.271 3.318 4.810 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.420 0.685 2.280 1.00 0.72 H new ATOM 0 HG22 ILE A 61 9.078 0.046 2.191 1.00 0.72 H new ATOM 0 HG23 ILE A 61 8.148 -0.101 3.701 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.913 3.475 4.072 1.00 0.82 H new ATOM 0 HD12 ILE A 61 7.014 3.801 2.713 1.00 0.82 H new ATOM 0 HD13 ILE A 61 6.206 2.221 2.845 1.00 0.82 H new ATOM 981 N GLN A 62 11.587 -0.067 4.053 1.00 0.67 N ATOM 982 CA GLN A 62 12.543 -0.984 3.516 1.00 0.70 C ATOM 983 C GLN A 62 11.948 -2.266 3.046 1.00 0.62 C ATOM 984 O GLN A 62 10.736 -2.474 3.007 1.00 0.64 O ATOM 985 CB GLN A 62 13.650 -1.241 4.553 1.00 0.85 C ATOM 986 CG GLN A 62 14.469 -0.068 5.094 1.00 1.27 C ATOM 987 CD GLN A 62 15.265 -0.426 6.341 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.580 -1.542 6.751 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.791 0.591 7.076 1.00 2.16 N ATOM 0 H GLN A 62 11.298 -0.289 5.006 1.00 0.67 H new ATOM 0 HA GLN A 62 12.965 -0.516 2.627 1.00 0.70 H new ATOM 0 HB2 GLN A 62 13.188 -1.736 5.407 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.350 -1.951 4.113 1.00 0.85 H new ATOM 0 HG2 GLN A 62 15.153 0.279 4.320 1.00 1.27 H new ATOM 0 HG3 GLN A 62 13.799 0.761 5.322 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.593 1.559 6.823 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.384 0.385 7.880 1.00 2.16 H new ATOM 998 N LYS A 63 12.789 -3.278 2.771 1.00 0.64 N ATOM 999 CA LYS A 63 12.265 -4.563 2.425 1.00 0.62 C ATOM 1000 C LYS A 63 11.376 -5.207 3.432 1.00 0.59 C ATOM 1001 O LYS A 63 11.444 -4.933 4.630 1.00 0.66 O ATOM 1002 CB LYS A 63 13.392 -5.451 1.872 1.00 0.74 C ATOM 1003 CG LYS A 63 14.168 -6.175 2.975 1.00 0.89 C ATOM 1004 CD LYS A 63 15.558 -6.747 2.691 1.00 1.11 C ATOM 1005 CE LYS A 63 15.768 -7.818 1.618 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.205 -8.162 1.698 1.00 2.12 N ATOM 0 H LYS A 63 13.807 -3.212 2.787 1.00 0.64 H new ATOM 0 HA LYS A 63 11.544 -4.403 1.624 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.967 -6.187 1.189 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.081 -4.837 1.291 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.269 -5.480 3.808 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.544 -6.999 3.321 1.00 0.89 H new ATOM 0 HD2 LYS A 63 16.202 -5.906 2.433 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.931 -7.158 3.629 1.00 1.11 H new ATOM 0 HE2 LYS A 63 15.142 -8.691 1.804 1.00 1.47 H new ATOM 0 HE3 LYS A 63 15.506 -7.443 0.629 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.427 -8.892 0.991 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 17.776 -7.313 1.510 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 17.423 -8.523 2.649 1.00 2.12 H new ATOM 1020 N GLU A 64 10.488 -6.082 2.929 1.00 0.57 N ATOM 1021 CA GLU A 64 9.588 -6.964 3.607 1.00 0.58 C ATOM 1022 C GLU A 64 8.790 -6.301 4.676 1.00 0.56 C ATOM 1023 O GLU A 64 8.511 -6.832 5.749 1.00 0.70 O ATOM 1024 CB GLU A 64 10.284 -8.163 4.273 1.00 0.72 C ATOM 1025 CG GLU A 64 10.868 -9.119 3.230 1.00 0.96 C ATOM 1026 CD GLU A 64 11.683 -10.314 3.700 1.00 1.18 C ATOM 1027 OE1 GLU A 64 11.908 -10.456 4.931 1.00 1.69 O ATOM 1028 OE2 GLU A 64 12.014 -11.176 2.842 1.00 1.71 O ATOM 0 H GLU A 64 10.392 -6.181 1.918 1.00 0.57 H new ATOM 0 HA GLU A 64 8.937 -7.300 2.800 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.079 -7.807 4.928 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.571 -8.698 4.900 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.040 -9.500 2.633 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.499 -8.532 2.563 1.00 0.96 H new ATOM 1035 N SER A 65 8.269 -5.085 4.430 1.00 0.51 N ATOM 1036 CA SER A 65 7.490 -4.219 5.258 1.00 0.51 C ATOM 1037 C SER A 65 6.069 -4.549 4.955 1.00 0.43 C ATOM 1038 O SER A 65 5.629 -4.728 3.821 1.00 0.50 O ATOM 1039 CB SER A 65 7.735 -2.717 5.027 1.00 0.65 C ATOM 1040 OG SER A 65 9.105 -2.405 5.231 1.00 1.04 O ATOM 0 H SER A 65 8.420 -4.654 3.518 1.00 0.51 H new ATOM 0 HA SER A 65 7.768 -4.384 6.299 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.440 -2.445 4.014 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.116 -2.132 5.707 1.00 0.65 H new ATOM 0 HG SER A 65 9.584 -2.463 4.378 1.00 1.04 H new ATOM 1046 N THR A 66 5.232 -4.516 6.007 1.00 0.45 N ATOM 1047 CA THR A 66 3.860 -4.907 5.910 1.00 0.45 C ATOM 1048 C THR A 66 3.090 -3.631 5.919 1.00 0.43 C ATOM 1049 O THR A 66 3.080 -2.899 6.907 1.00 0.58 O ATOM 1050 CB THR A 66 3.405 -5.832 6.999 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.114 -7.062 6.938 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.921 -6.165 6.767 1.00 0.78 C ATOM 0 H THR A 66 5.512 -4.213 6.940 1.00 0.45 H new ATOM 0 HA THR A 66 3.702 -5.489 5.002 1.00 0.45 H new ATOM 0 HB THR A 66 3.574 -5.346 7.960 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.806 -7.653 7.656 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.572 -6.838 7.551 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.334 -5.247 6.789 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.804 -6.647 5.796 1.00 0.78 H new ATOM 1060 N LEU A 67 2.343 -3.283 4.855 1.00 0.38 N ATOM 1061 CA LEU A 67 1.396 -2.229 4.666 1.00 0.38 C ATOM 1062 C LEU A 67 0.011 -2.748 4.848 1.00 0.37 C ATOM 1063 O LEU A 67 -0.322 -3.931 4.815 1.00 0.50 O ATOM 1064 CB LEU A 67 1.584 -1.534 3.307 1.00 0.46 C ATOM 1065 CG LEU A 67 2.769 -0.554 3.311 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.072 -1.273 2.922 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.472 0.687 2.453 1.00 1.31 C ATOM 0 H LEU A 67 2.422 -3.831 3.999 1.00 0.38 H new ATOM 0 HA LEU A 67 1.570 -1.466 5.424 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.741 -2.287 2.535 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.672 -0.997 3.047 1.00 0.46 H new ATOM 0 HG LEU A 67 2.914 -0.183 4.325 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.897 -0.561 2.931 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.274 -2.072 3.636 1.00 1.40 H new ATOM 0 HD13 LEU A 67 3.970 -1.697 1.923 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.329 1.360 2.477 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.280 0.381 1.425 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.596 1.202 2.848 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.963 -1.843 5.054 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.326 -2.220 5.264 1.00 0.37 C ATOM 1081 C HIS A 68 -3.229 -1.580 4.266 1.00 0.35 C ATOM 1082 O HIS A 68 -3.246 -0.357 4.138 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.872 -1.706 6.608 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.965 -2.090 7.739 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.918 -1.310 8.186 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.085 -3.072 8.672 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.409 -1.900 9.302 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.069 -3.003 9.603 1.00 1.51 N ATOM 0 H HIS A 68 -0.802 -0.836 5.075 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.318 -3.308 5.204 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.975 -0.621 6.572 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.867 -2.115 6.781 1.00 0.49 H new ATOM 0 HD1 HIS A 68 -0.585 -0.446 7.757 1.00 1.35 H new ATOM 0 HD2 HIS A 68 -2.873 -3.810 8.683 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.427 -1.516 9.868 1.00 1.41 H new ATOM 1096 N LEU A 69 -4.026 -2.423 3.584 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.880 -1.935 2.547 1.00 0.38 C ATOM 1098 C LEU A 69 -6.222 -1.713 3.154 1.00 0.41 C ATOM 1099 O LEU A 69 -6.881 -2.638 3.624 1.00 0.56 O ATOM 1100 CB LEU A 69 -5.014 -3.026 1.471 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.870 -2.610 0.263 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.406 -1.375 -0.529 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.960 -3.794 -0.715 1.00 1.14 C ATOM 0 H LEU A 69 -4.079 -3.428 3.748 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.484 -1.020 2.107 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -4.019 -3.301 1.121 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -5.450 -3.917 1.923 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.827 -2.326 0.700 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.096 -1.191 -1.353 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.387 -0.507 0.129 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.406 -1.552 -0.926 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.565 -3.510 -1.576 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.959 -4.067 -1.049 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -6.420 -4.646 -0.214 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.639 -0.435 3.214 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.930 -0.059 3.700 1.00 0.56 C ATOM 1117 C VAL A 70 -8.636 0.261 2.428 1.00 0.55 C ATOM 1118 O VAL A 70 -8.043 0.846 1.524 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.831 1.209 4.496 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.226 1.781 4.799 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.175 1.025 5.875 1.00 0.97 C ATOM 0 H VAL A 70 -6.065 0.355 2.918 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.400 -0.815 4.329 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.225 1.866 3.872 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.125 2.700 5.377 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.742 1.996 3.863 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.801 1.053 5.372 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.139 1.984 6.391 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.759 0.318 6.464 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.162 0.643 5.748 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.937 -0.078 2.388 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.566 0.249 1.146 1.00 0.84 C ATOM 1133 C LEU A 71 -11.476 1.418 1.302 1.00 0.85 C ATOM 1134 O LEU A 71 -12.264 1.553 2.236 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.215 -1.004 0.535 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.199 -2.037 0.022 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.066 -3.103 -0.671 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.359 -1.441 -1.120 1.00 2.78 C ATOM 0 H LEU A 71 -10.498 -0.523 3.115 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.820 0.575 0.421 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.852 -1.475 1.284 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.861 -0.703 -0.289 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.559 -2.383 0.833 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.425 -3.888 -1.072 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.759 -3.534 0.051 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.628 -2.643 -1.484 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.644 -2.185 -1.472 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.015 -1.151 -1.941 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.822 -0.565 -0.757 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.391 2.351 0.336 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.185 3.540 0.351 1.00 1.10 C ATOM 1152 C ARG A 72 -13.299 3.371 -0.623 1.00 1.35 C ATOM 1153 O ARG A 72 -13.054 2.910 -1.735 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.276 4.676 -0.148 1.00 1.34 C ATOM 1155 CG ARG A 72 -11.863 6.063 0.120 1.00 1.65 C ATOM 1156 CD ARG A 72 -10.938 7.124 -0.480 1.00 1.99 C ATOM 1157 NE ARG A 72 -11.596 8.408 -0.108 1.00 2.54 N ATOM 1158 CZ ARG A 72 -11.082 9.610 -0.503 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -9.892 9.751 -1.156 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -11.848 10.737 -0.434 1.00 3.75 N ATOM 0 H ARG A 72 -10.764 2.279 -0.465 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.585 3.747 1.344 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -10.303 4.598 0.338 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -11.108 4.558 -1.218 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -12.858 6.141 -0.318 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -11.973 6.224 1.192 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -9.930 7.056 -0.071 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -10.851 7.016 -1.561 1.00 1.99 H new ATOM 0 HE ARG A 72 -12.448 8.389 0.453 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -9.330 8.928 -1.376 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -9.564 10.679 -1.424 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -12.806 10.682 -0.087 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -11.463 11.634 -0.729 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.567 3.637 -0.259 1.00 1.54 N ATOM 1175 CA LEU A 73 -15.712 3.795 -1.101 1.00 1.93 C ATOM 1176 C LEU A 73 -15.785 5.017 -1.950 1.00 2.13 C ATOM 1177 O LEU A 73 -15.019 5.969 -1.809 1.00 2.57 O ATOM 1178 CB LEU A 73 -16.959 3.475 -0.259 1.00 2.23 C ATOM 1179 CG LEU A 73 -17.275 4.346 0.970 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -17.450 5.843 0.665 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -18.427 3.626 1.691 1.00 3.14 C ATOM 0 H LEU A 73 -14.811 3.752 0.725 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.627 3.074 -1.914 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -17.823 3.516 -0.922 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -16.869 2.444 0.083 1.00 2.23 H new ATOM 0 HG LEU A 73 -16.427 4.424 1.651 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -17.670 6.379 1.588 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -16.532 6.235 0.228 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -18.273 5.977 -0.037 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -18.708 4.190 2.581 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -19.285 3.552 1.022 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -18.106 2.626 1.982 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.815 5.156 -2.803 1.00 2.32 N ATOM 1194 CA ARG A 74 -17.029 6.330 -3.591 1.00 2.55 C ATOM 1195 C ARG A 74 -18.001 7.269 -2.963 1.00 2.58 C ATOM 1196 O ARG A 74 -19.217 7.092 -2.990 1.00 3.08 O ATOM 1197 CB ARG A 74 -17.459 5.983 -5.027 1.00 3.29 C ATOM 1198 CG ARG A 74 -16.368 5.128 -5.675 1.00 4.01 C ATOM 1199 CD ARG A 74 -16.809 4.287 -6.875 1.00 4.67 C ATOM 1200 NE ARG A 74 -17.708 3.216 -6.362 1.00 5.36 N ATOM 1201 CZ ARG A 74 -18.301 2.322 -7.205 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -18.478 2.530 -8.543 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -18.594 1.046 -6.816 1.00 6.80 N ATOM 0 H ARG A 74 -17.519 4.432 -2.949 1.00 2.32 H new ATOM 0 HA ARG A 74 -16.068 6.842 -3.639 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -18.406 5.443 -5.017 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -17.617 6.894 -5.604 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -15.558 5.785 -5.993 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -15.958 4.460 -4.918 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -17.328 4.906 -7.607 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -15.945 3.854 -7.379 1.00 4.67 H new ATOM 0 HE ARG A 74 -17.884 3.150 -5.360 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -18.158 3.399 -8.971 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -18.930 1.817 -9.115 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -18.369 0.737 -5.870 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -19.038 0.402 -7.471 1.00 6.80 H new ATOM 1217 N GLY A 75 -17.522 8.361 -2.342 1.00 2.73 N ATOM 1218 CA GLY A 75 -18.380 9.264 -1.641 1.00 3.22 C ATOM 1219 C GLY A 75 -17.959 9.407 -0.219 1.00 3.16 C ATOM 1220 O GLY A 75 -18.829 9.406 0.650 1.00 3.57 O ATOM 0 H GLY A 75 -16.535 8.619 -2.326 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -18.364 10.239 -2.128 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -19.407 8.903 -1.685 1.00 3.22 H new ATOM 1224 N GLY A 76 -16.655 9.575 0.066 1.00 3.14 N ATOM 1225 CA GLY A 76 -16.121 9.926 1.346 1.00 3.37 C ATOM 1226 C GLY A 76 -14.605 9.962 1.220 1.00 3.48 C ATOM 1227 O GLY A 76 -13.904 8.950 1.486 1.00 3.87 O ATOM 1228 OXT GLY A 76 -14.062 11.095 1.119 1.00 3.70 O ATOM 0 H GLY A 76 -15.929 9.458 -0.641 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -16.501 10.896 1.666 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -16.425 9.200 2.100 1.00 3.37 H new TER 1232 GLY A 76