USER MOD reduce.3.24.130724 H: found=0, std=0, add=581, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 581 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 46 THR OG1 : rot 178:sc= -0.224 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 26 MET CE :methyl -154:sc= -1.01 (180deg=-1.91) USER MOD Set 2.2: A 28 MET CE :methyl -177:sc= -4.96! (180deg=-5.12!) USER MOD Set 2.3: A 44 MET CE :methyl 153:sc= -0.833 (180deg=-2.47!) USER MOD Set 3.1: A 5 ASN : amide:sc= 0.242 K(o=1.4,f=-9.8!) USER MOD Set 3.2: A 22 LYS NZ :NH3+ -171:sc= 1.12 (180deg=0) USER MOD Set 4.1: A 16 SER OG : rot 83:sc= 0.976 USER MOD Set 4.2: A 36 MET CE :methyl -115:sc= -1.06 (180deg=-3.2) USER MOD Set 5.1: A 3 MET CE :methyl -117:sc= -3.08! (180deg=-5.19!) USER MOD Set 5.2: A 19 HIS : no HD1:sc= 1.04 K(o=-2,f=-9.3!) USER MOD Single : A 1 VAL N :NH3+ -136:sc= -0.0331 (180deg=-0.32) USER MOD Single : A 4 SER OG : rot -120:sc= 1.3 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 1.08 K(o=1.1,f=-0.022) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -163:sc= 1.19 (180deg=0.863) USER MOD Single : A 30 ASN : amide:sc= -2.43! C(o=-2.4!,f=-11!) USER MOD Single : A 31 LYS NZ :NH3+ 136:sc= 1.15 (180deg=-0.549!) USER MOD Single : A 34 LYS NZ :NH3+ -137:sc= -1.16 (180deg=-3.16!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0455 X(o=-0.046,f=0) USER MOD Single : A 38 MET CE :methyl -177:sc= -0.0748 (180deg=-0.094) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl 155:sc= -4.36! (180deg=-8.64!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -3.96! K(o=-4!,f=-0.37) USER MOD Single : A 68 LYS NZ :NH3+ 124:sc= 1.24 (180deg=0.527) USER MOD Single : A 70 HIS : no HD1:sc= -0.0114 X(o=-0.011,f=-0.12) USER MOD Single : A 71 SER OG : rot 110:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.313 0.067 6.830 1.00 2.07 N ATOM 2 CA VAL A 1 7.943 -0.310 7.245 1.00 1.62 C ATOM 3 C VAL A 1 7.996 -1.423 8.270 1.00 1.59 C ATOM 4 O VAL A 1 8.257 -2.578 7.944 1.00 1.89 O ATOM 5 CB VAL A 1 7.071 -0.756 6.044 1.00 1.38 C ATOM 6 CG1 VAL A 1 5.664 -1.135 6.494 1.00 1.33 C ATOM 7 CG2 VAL A 1 7.011 0.338 4.994 1.00 1.88 C ATOM 0 H1 VAL A 1 9.393 1.103 6.797 1.00 2.07 H new ATOM 0 H2 VAL A 1 9.999 -0.311 7.514 1.00 2.07 H new ATOM 0 H3 VAL A 1 9.511 -0.326 5.888 1.00 2.07 H new ATOM 0 HA VAL A 1 7.484 0.577 7.682 1.00 1.62 H new ATOM 0 HB VAL A 1 7.535 -1.639 5.605 1.00 1.38 H new ATOM 0 HG11 VAL A 1 5.076 -1.443 5.629 1.00 1.33 H new ATOM 0 HG12 VAL A 1 5.719 -1.957 7.207 1.00 1.33 H new ATOM 0 HG13 VAL A 1 5.189 -0.275 6.967 1.00 1.33 H new ATOM 0 HG21 VAL A 1 6.394 0.007 4.158 1.00 1.88 H new ATOM 0 HG22 VAL A 1 6.578 1.238 5.430 1.00 1.88 H new ATOM 0 HG23 VAL A 1 8.018 0.556 4.638 1.00 1.88 H new ATOM 19 N ASP A 2 7.762 -1.056 9.516 1.00 1.46 N ATOM 20 CA ASP A 2 7.813 -1.997 10.620 1.00 1.49 C ATOM 21 C ASP A 2 6.410 -2.420 11.025 1.00 1.38 C ATOM 22 O ASP A 2 6.213 -3.010 12.084 1.00 2.02 O ATOM 23 CB ASP A 2 8.539 -1.370 11.812 1.00 1.67 C ATOM 24 CG ASP A 2 7.828 -0.154 12.368 1.00 2.47 C ATOM 25 OD1 ASP A 2 7.568 0.796 11.595 1.00 2.86 O ATOM 26 OD2 ASP A 2 7.519 -0.149 13.577 1.00 3.19 O ATOM 0 H ASP A 2 7.532 -0.101 9.791 1.00 1.46 H new ATOM 0 HA ASP A 2 8.362 -2.882 10.297 1.00 1.49 H new ATOM 0 HB2 ASP A 2 8.642 -2.116 12.600 1.00 1.67 H new ATOM 0 HB3 ASP A 2 9.547 -1.087 11.508 1.00 1.67 H new ATOM 31 N MET A 3 5.445 -2.135 10.150 1.00 1.15 N ATOM 32 CA MET A 3 4.041 -2.454 10.394 1.00 1.05 C ATOM 33 C MET A 3 3.533 -1.767 11.662 1.00 1.07 C ATOM 34 O MET A 3 2.580 -2.224 12.297 1.00 1.14 O ATOM 35 CB MET A 3 3.862 -3.971 10.489 1.00 1.24 C ATOM 36 CG MET A 3 4.297 -4.714 9.232 1.00 1.36 C ATOM 37 SD MET A 3 2.991 -4.864 7.993 1.00 1.67 S ATOM 38 CE MET A 3 2.901 -3.195 7.354 1.00 2.13 C ATOM 0 H MET A 3 5.616 -1.677 9.254 1.00 1.15 H new ATOM 0 HA MET A 3 3.450 -2.081 9.558 1.00 1.05 H new ATOM 0 HB2 MET A 3 4.434 -4.344 11.338 1.00 1.24 H new ATOM 0 HB3 MET A 3 2.814 -4.193 10.689 1.00 1.24 H new ATOM 0 HG2 MET A 3 5.148 -4.196 8.790 1.00 1.36 H new ATOM 0 HG3 MET A 3 4.640 -5.711 9.509 1.00 1.36 H new ATOM 0 HE1 MET A 3 1.917 -2.777 7.567 1.00 2.13 H new ATOM 0 HE2 MET A 3 3.667 -2.582 7.829 1.00 2.13 H new ATOM 0 HE3 MET A 3 3.064 -3.209 6.276 1.00 2.13 H new ATOM 48 N SER A 4 4.157 -0.652 12.003 1.00 1.15 N ATOM 49 CA SER A 4 3.789 0.104 13.186 1.00 1.28 C ATOM 50 C SER A 4 2.420 0.757 13.023 1.00 1.07 C ATOM 51 O SER A 4 1.566 0.687 13.906 1.00 1.18 O ATOM 52 CB SER A 4 4.838 1.176 13.451 1.00 1.60 C ATOM 53 OG SER A 4 5.215 1.812 12.241 1.00 2.47 O ATOM 0 H SER A 4 4.928 -0.248 11.471 1.00 1.15 H new ATOM 0 HA SER A 4 3.738 -0.585 14.029 1.00 1.28 H new ATOM 0 HB2 SER A 4 4.444 1.914 14.149 1.00 1.60 H new ATOM 0 HB3 SER A 4 5.713 0.728 13.921 1.00 1.60 H new ATOM 0 HG SER A 4 6.176 1.689 12.093 1.00 2.47 H new ATOM 59 N ASN A 5 2.211 1.375 11.874 1.00 0.92 N ATOM 60 CA ASN A 5 1.030 2.195 11.667 1.00 0.84 C ATOM 61 C ASN A 5 0.053 1.578 10.680 1.00 0.63 C ATOM 62 O ASN A 5 -0.747 2.286 10.083 1.00 0.61 O ATOM 63 CB ASN A 5 1.433 3.597 11.205 1.00 1.04 C ATOM 64 CG ASN A 5 1.897 4.465 12.360 1.00 1.37 C ATOM 65 OD1 ASN A 5 1.440 4.304 13.494 1.00 1.95 O ATOM 66 ND2 ASN A 5 2.801 5.391 12.086 1.00 1.83 N ATOM 0 H ASN A 5 2.841 1.325 11.073 1.00 0.92 H new ATOM 0 HA ASN A 5 0.516 2.259 12.626 1.00 0.84 H new ATOM 0 HB2 ASN A 5 2.231 3.520 10.466 1.00 1.04 H new ATOM 0 HB3 ASN A 5 0.586 4.073 10.711 1.00 1.04 H new ATOM 0 HD21 ASN A 5 3.144 6.003 12.826 1.00 1.83 H new ATOM 0 HD22 ASN A 5 3.155 5.493 11.135 1.00 1.83 H new ATOM 73 N VAL A 6 0.088 0.265 10.533 1.00 0.58 N ATOM 74 CA VAL A 6 -0.866 -0.416 9.664 1.00 0.45 C ATOM 75 C VAL A 6 -2.090 -0.859 10.462 1.00 0.46 C ATOM 76 O VAL A 6 -1.970 -1.520 11.495 1.00 0.57 O ATOM 77 CB VAL A 6 -0.229 -1.622 8.934 1.00 0.47 C ATOM 78 CG1 VAL A 6 0.468 -2.543 9.915 1.00 1.05 C ATOM 79 CG2 VAL A 6 -1.268 -2.390 8.125 1.00 1.12 C ATOM 0 H VAL A 6 0.758 -0.349 10.997 1.00 0.58 H new ATOM 0 HA VAL A 6 -1.178 0.296 8.900 1.00 0.45 H new ATOM 0 HB VAL A 6 0.516 -1.231 8.241 1.00 0.47 H new ATOM 0 HG11 VAL A 6 0.907 -3.383 9.377 1.00 1.05 H new ATOM 0 HG12 VAL A 6 1.253 -1.994 10.434 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -0.255 -2.916 10.641 1.00 1.05 H new ATOM 0 HG21 VAL A 6 -0.790 -3.231 7.624 1.00 1.12 H new ATOM 0 HG22 VAL A 6 -2.047 -2.760 8.791 1.00 1.12 H new ATOM 0 HG23 VAL A 6 -1.711 -1.729 7.381 1.00 1.12 H new ATOM 89 N VAL A 7 -3.266 -0.468 9.992 1.00 0.41 N ATOM 90 CA VAL A 7 -4.507 -0.783 10.689 1.00 0.48 C ATOM 91 C VAL A 7 -5.224 -1.968 10.058 1.00 0.44 C ATOM 92 O VAL A 7 -5.939 -2.704 10.740 1.00 0.58 O ATOM 93 CB VAL A 7 -5.467 0.421 10.723 1.00 0.58 C ATOM 94 CG1 VAL A 7 -4.962 1.481 11.686 1.00 1.33 C ATOM 95 CG2 VAL A 7 -5.646 1.006 9.331 1.00 1.12 C ATOM 0 H VAL A 7 -3.388 0.067 9.132 1.00 0.41 H new ATOM 0 HA VAL A 7 -4.222 -1.040 11.709 1.00 0.48 H new ATOM 0 HB VAL A 7 -6.438 0.072 11.075 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -5.654 2.323 11.696 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.891 1.058 12.688 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -3.978 1.824 11.366 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -6.328 1.855 9.378 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -4.680 1.337 8.948 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -6.058 0.246 8.667 1.00 1.12 H new ATOM 105 N LYS A 8 -5.034 -2.155 8.760 1.00 0.35 N ATOM 106 CA LYS A 8 -5.705 -3.225 8.045 1.00 0.40 C ATOM 107 C LYS A 8 -4.981 -3.519 6.743 1.00 0.32 C ATOM 108 O LYS A 8 -4.382 -2.630 6.141 1.00 0.39 O ATOM 109 CB LYS A 8 -7.164 -2.847 7.783 1.00 0.57 C ATOM 110 CG LYS A 8 -8.026 -4.015 7.335 1.00 0.84 C ATOM 111 CD LYS A 8 -9.507 -3.698 7.467 1.00 0.84 C ATOM 112 CE LYS A 8 -9.905 -2.491 6.635 1.00 1.38 C ATOM 113 NZ LYS A 8 -11.315 -2.094 6.876 1.00 1.76 N ATOM 0 H LYS A 8 -4.421 -1.579 8.183 1.00 0.35 H new ATOM 0 HA LYS A 8 -5.688 -4.127 8.657 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -7.589 -2.421 8.692 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -7.197 -2.069 7.021 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -7.797 -4.261 6.298 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -7.787 -4.895 7.932 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -10.092 -4.563 7.155 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -9.746 -3.512 8.514 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -9.247 -1.655 6.871 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -9.767 -2.717 5.578 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -11.548 -1.267 6.290 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -11.945 -2.883 6.627 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -11.441 -1.853 7.880 1.00 1.76 H new ATOM 127 N THR A 9 -5.027 -4.770 6.326 1.00 0.33 N ATOM 128 CA THR A 9 -4.350 -5.203 5.118 1.00 0.29 C ATOM 129 C THR A 9 -5.309 -5.977 4.219 1.00 0.32 C ATOM 130 O THR A 9 -5.943 -6.938 4.659 1.00 0.47 O ATOM 131 CB THR A 9 -3.137 -6.089 5.465 1.00 0.33 C ATOM 132 OG1 THR A 9 -2.250 -5.379 6.337 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.390 -6.516 4.211 1.00 0.36 C ATOM 0 H THR A 9 -5.532 -5.511 6.812 1.00 0.33 H new ATOM 0 HA THR A 9 -4.001 -4.317 4.588 1.00 0.29 H new ATOM 0 HB THR A 9 -3.504 -6.985 5.965 1.00 0.33 H new ATOM 0 HG1 THR A 9 -1.482 -5.947 6.556 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.540 -7.140 4.488 1.00 0.36 H new ATOM 0 HG22 THR A 9 -3.060 -7.082 3.564 1.00 0.36 H new ATOM 0 HG23 THR A 9 -2.034 -5.633 3.681 1.00 0.36 H new ATOM 141 N TYR A 10 -5.429 -5.548 2.970 1.00 0.26 N ATOM 142 CA TYR A 10 -6.279 -6.238 2.012 1.00 0.28 C ATOM 143 C TYR A 10 -5.432 -7.155 1.148 1.00 0.26 C ATOM 144 O TYR A 10 -4.372 -6.750 0.666 1.00 0.31 O ATOM 145 CB TYR A 10 -7.018 -5.257 1.094 1.00 0.32 C ATOM 146 CG TYR A 10 -7.650 -4.075 1.788 1.00 0.31 C ATOM 147 CD1 TYR A 10 -8.632 -4.243 2.751 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.263 -2.786 1.460 1.00 0.36 C ATOM 149 CE1 TYR A 10 -9.207 -3.150 3.374 1.00 0.42 C ATOM 150 CE2 TYR A 10 -7.829 -1.690 2.070 1.00 0.35 C ATOM 151 CZ TYR A 10 -8.802 -1.875 3.031 1.00 0.34 C ATOM 152 OH TYR A 10 -9.381 -0.787 3.644 1.00 0.35 O ATOM 0 H TYR A 10 -4.950 -4.728 2.598 1.00 0.26 H new ATOM 0 HA TYR A 10 -7.015 -6.807 2.580 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.317 -4.886 0.347 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -7.796 -5.802 0.559 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -8.952 -5.239 3.018 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.501 -2.638 0.709 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -9.969 -3.293 4.125 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.514 -0.693 1.799 1.00 0.35 H new ATOM 0 HH TYR A 10 -8.984 0.037 3.291 1.00 0.35 H new ATOM 162 N ASP A 11 -5.881 -8.381 0.958 1.00 0.29 N ATOM 163 CA ASP A 11 -5.204 -9.287 0.046 1.00 0.31 C ATOM 164 C ASP A 11 -5.798 -9.115 -1.341 1.00 0.29 C ATOM 165 O ASP A 11 -7.017 -9.172 -1.514 1.00 0.33 O ATOM 166 CB ASP A 11 -5.336 -10.739 0.499 1.00 0.41 C ATOM 167 CG ASP A 11 -4.354 -11.649 -0.217 1.00 1.11 C ATOM 168 OD1 ASP A 11 -3.146 -11.595 0.086 1.00 1.75 O ATOM 169 OD2 ASP A 11 -4.781 -12.415 -1.103 1.00 1.55 O ATOM 0 H ASP A 11 -6.704 -8.771 1.418 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.141 -9.046 0.034 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -5.169 -10.800 1.574 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -6.353 -11.086 0.314 1.00 0.41 H new ATOM 174 N LEU A 12 -4.942 -8.883 -2.318 1.00 0.27 N ATOM 175 CA LEU A 12 -5.390 -8.592 -3.666 1.00 0.28 C ATOM 176 C LEU A 12 -5.433 -9.853 -4.511 1.00 0.31 C ATOM 177 O LEU A 12 -4.509 -10.667 -4.481 1.00 0.35 O ATOM 178 CB LEU A 12 -4.481 -7.550 -4.330 1.00 0.30 C ATOM 179 CG LEU A 12 -4.649 -6.106 -3.845 1.00 0.38 C ATOM 180 CD1 LEU A 12 -6.118 -5.734 -3.751 1.00 0.84 C ATOM 181 CD2 LEU A 12 -3.959 -5.897 -2.513 1.00 0.67 C ATOM 0 H LEU A 12 -3.929 -8.891 -2.202 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.399 -8.186 -3.597 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.444 -7.847 -4.171 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.659 -7.574 -5.405 1.00 0.30 H new ATOM 0 HG LEU A 12 -4.177 -5.451 -4.577 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -6.211 -4.705 -3.405 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -6.581 -5.830 -4.733 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.618 -6.400 -3.048 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -4.094 -4.864 -2.192 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.391 -6.567 -1.770 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -2.895 -6.109 -2.617 1.00 0.67 H new ATOM 193 N GLN A 13 -6.506 -9.985 -5.285 1.00 0.39 N ATOM 194 CA GLN A 13 -6.689 -11.125 -6.182 1.00 0.48 C ATOM 195 C GLN A 13 -5.595 -11.184 -7.240 1.00 0.51 C ATOM 196 O GLN A 13 -5.371 -12.217 -7.870 1.00 0.61 O ATOM 197 CB GLN A 13 -8.052 -11.033 -6.860 1.00 0.66 C ATOM 198 CG GLN A 13 -9.210 -11.375 -5.940 1.00 0.90 C ATOM 199 CD GLN A 13 -10.552 -11.175 -6.607 1.00 0.94 C ATOM 200 OE1 GLN A 13 -11.073 -12.079 -7.254 1.00 1.77 O ATOM 201 NE2 GLN A 13 -11.126 -9.999 -6.435 1.00 1.12 N ATOM 0 H GLN A 13 -7.270 -9.310 -5.310 1.00 0.39 H new ATOM 0 HA GLN A 13 -6.632 -12.035 -5.585 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -8.190 -10.023 -7.245 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -8.069 -11.706 -7.718 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -9.119 -12.412 -5.615 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -9.156 -10.755 -5.045 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -10.656 -9.277 -5.889 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -12.040 -9.812 -6.848 1.00 1.12 H new ATOM 210 N ASP A 14 -4.923 -10.060 -7.427 1.00 0.54 N ATOM 211 CA ASP A 14 -3.818 -9.958 -8.369 1.00 0.71 C ATOM 212 C ASP A 14 -2.629 -10.779 -7.903 1.00 0.68 C ATOM 213 O ASP A 14 -1.841 -11.277 -8.709 1.00 0.90 O ATOM 214 CB ASP A 14 -3.419 -8.490 -8.531 1.00 0.87 C ATOM 215 CG ASP A 14 -2.058 -8.311 -9.184 1.00 1.26 C ATOM 216 OD1 ASP A 14 -1.967 -8.429 -10.422 1.00 1.84 O ATOM 217 OD2 ASP A 14 -1.073 -8.063 -8.451 1.00 1.58 O ATOM 0 H ASP A 14 -5.127 -9.192 -6.931 1.00 0.54 H new ATOM 0 HA ASP A 14 -4.141 -10.354 -9.332 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -4.173 -7.979 -9.130 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -3.411 -8.011 -7.552 1.00 0.87 H new ATOM 222 N GLY A 15 -2.526 -10.954 -6.598 1.00 0.51 N ATOM 223 CA GLY A 15 -1.365 -11.596 -6.036 1.00 0.60 C ATOM 224 C GLY A 15 -0.566 -10.636 -5.191 1.00 0.50 C ATOM 225 O GLY A 15 0.548 -10.934 -4.764 1.00 0.68 O ATOM 0 H GLY A 15 -3.228 -10.662 -5.918 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -1.675 -12.447 -5.430 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -0.739 -11.987 -6.838 1.00 0.60 H new ATOM 229 N SER A 16 -1.143 -9.471 -4.952 1.00 0.37 N ATOM 230 CA SER A 16 -0.520 -8.461 -4.126 1.00 0.31 C ATOM 231 C SER A 16 -1.226 -8.365 -2.777 1.00 0.23 C ATOM 232 O SER A 16 -2.177 -9.102 -2.513 1.00 0.26 O ATOM 233 CB SER A 16 -0.552 -7.113 -4.841 1.00 0.41 C ATOM 234 OG SER A 16 0.113 -7.179 -6.094 1.00 0.91 O ATOM 0 H SER A 16 -2.054 -9.203 -5.325 1.00 0.37 H new ATOM 0 HA SER A 16 0.518 -8.742 -3.949 1.00 0.31 H new ATOM 0 HB2 SER A 16 -1.586 -6.803 -4.991 1.00 0.41 H new ATOM 0 HB3 SER A 16 -0.080 -6.356 -4.215 1.00 0.41 H new ATOM 0 HG SER A 16 -0.499 -7.537 -6.771 1.00 0.91 H new ATOM 240 N LYS A 17 -0.759 -7.467 -1.924 1.00 0.21 N ATOM 241 CA LYS A 17 -1.377 -7.252 -0.628 1.00 0.22 C ATOM 242 C LYS A 17 -1.076 -5.839 -0.156 1.00 0.28 C ATOM 243 O LYS A 17 0.085 -5.445 -0.060 1.00 0.52 O ATOM 244 CB LYS A 17 -0.840 -8.266 0.381 1.00 0.28 C ATOM 245 CG LYS A 17 -1.850 -8.679 1.440 1.00 0.66 C ATOM 246 CD LYS A 17 -1.300 -9.777 2.336 1.00 0.84 C ATOM 247 CE LYS A 17 -2.376 -10.348 3.247 1.00 1.06 C ATOM 248 NZ LYS A 17 -1.850 -11.438 4.111 1.00 1.30 N ATOM 0 H LYS A 17 0.050 -6.874 -2.108 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.456 -7.382 -0.715 1.00 0.22 H new ATOM 0 HB2 LYS A 17 -0.507 -9.155 -0.155 1.00 0.28 H new ATOM 0 HB3 LYS A 17 0.036 -7.844 0.874 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -2.118 -7.813 2.046 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -2.764 -9.025 0.957 1.00 0.66 H new ATOM 0 HD2 LYS A 17 -0.883 -10.574 1.721 1.00 0.84 H new ATOM 0 HD3 LYS A 17 -0.484 -9.380 2.940 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -2.782 -9.553 3.872 1.00 1.06 H new ATOM 0 HE3 LYS A 17 -3.199 -10.729 2.642 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -2.614 -11.800 4.717 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 -1.486 -12.208 3.515 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -1.082 -11.069 4.707 1.00 1.30 H new ATOM 262 N VAL A 18 -2.106 -5.089 0.174 1.00 0.20 N ATOM 263 CA VAL A 18 -1.934 -3.689 0.509 1.00 0.23 C ATOM 264 C VAL A 18 -2.079 -3.471 2.014 1.00 0.21 C ATOM 265 O VAL A 18 -3.084 -3.853 2.616 1.00 0.25 O ATOM 266 CB VAL A 18 -2.930 -2.798 -0.270 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.369 -3.201 -0.011 1.00 0.31 C ATOM 268 CG2 VAL A 18 -2.711 -1.330 0.053 1.00 0.34 C ATOM 0 H VAL A 18 -3.069 -5.423 0.218 1.00 0.20 H new ATOM 0 HA VAL A 18 -0.926 -3.399 0.214 1.00 0.23 H new ATOM 0 HB VAL A 18 -2.737 -2.947 -1.332 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.036 -2.551 -0.577 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.519 -4.235 -0.323 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.587 -3.108 1.053 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -3.423 -0.724 -0.507 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -2.856 -1.167 1.121 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -1.696 -1.044 -0.223 1.00 0.34 H new ATOM 278 N HIS A 19 -1.069 -2.870 2.623 1.00 0.22 N ATOM 279 CA HIS A 19 -1.074 -2.647 4.064 1.00 0.22 C ATOM 280 C HIS A 19 -1.464 -1.205 4.340 1.00 0.23 C ATOM 281 O HIS A 19 -0.646 -0.301 4.196 1.00 0.31 O ATOM 282 CB HIS A 19 0.304 -2.929 4.682 1.00 0.29 C ATOM 283 CG HIS A 19 1.111 -3.970 3.966 1.00 0.28 C ATOM 284 ND1 HIS A 19 0.775 -5.306 3.927 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.246 -3.850 3.238 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.669 -5.962 3.206 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.571 -5.099 2.775 1.00 0.39 N ATOM 0 H HIS A 19 -0.236 -2.528 2.145 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.793 -3.331 4.515 1.00 0.22 H new ATOM 0 HB2 HIS A 19 0.874 -2.000 4.705 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.166 -3.244 5.716 1.00 0.29 H new ATOM 0 HD2 HIS A 19 2.795 -2.938 3.055 1.00 0.32 H new ATOM 0 HE1 HIS A 19 1.662 -7.023 3.004 1.00 0.39 H new ATOM 0 HE2 HIS A 19 3.378 -5.325 2.193 1.00 0.39 H new ATOM 296 N VAL A 20 -2.707 -0.989 4.720 1.00 0.20 N ATOM 297 CA VAL A 20 -3.231 0.361 4.875 1.00 0.27 C ATOM 298 C VAL A 20 -2.823 0.938 6.222 1.00 0.29 C ATOM 299 O VAL A 20 -2.954 0.284 7.259 1.00 0.35 O ATOM 300 CB VAL A 20 -4.764 0.381 4.745 1.00 0.35 C ATOM 301 CG1 VAL A 20 -5.257 1.779 4.429 1.00 0.57 C ATOM 302 CG2 VAL A 20 -5.219 -0.599 3.674 1.00 0.73 C ATOM 0 H VAL A 20 -3.377 -1.729 4.928 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.809 0.974 4.079 1.00 0.27 H new ATOM 0 HB VAL A 20 -5.193 0.075 5.699 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -6.343 1.771 4.341 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -4.963 2.458 5.229 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -4.820 2.115 3.489 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -6.306 -0.573 3.595 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.778 -0.322 2.716 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.899 -1.606 3.943 1.00 0.73 H new ATOM 312 N PHE A 21 -2.330 2.163 6.199 1.00 0.34 N ATOM 313 CA PHE A 21 -1.762 2.776 7.378 1.00 0.41 C ATOM 314 C PHE A 21 -2.692 3.842 7.951 1.00 0.50 C ATOM 315 O PHE A 21 -3.600 4.323 7.270 1.00 0.57 O ATOM 316 CB PHE A 21 -0.395 3.375 7.044 1.00 0.46 C ATOM 317 CG PHE A 21 0.582 2.362 6.502 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.069 1.333 7.302 1.00 0.46 C ATOM 319 CD2 PHE A 21 1.005 2.430 5.188 1.00 0.45 C ATOM 320 CE1 PHE A 21 1.954 0.405 6.798 1.00 0.50 C ATOM 321 CE2 PHE A 21 1.891 1.504 4.681 1.00 0.49 C ATOM 322 CZ PHE A 21 2.365 0.490 5.486 1.00 0.52 C ATOM 0 H PHE A 21 -2.313 2.754 5.368 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.637 2.006 8.140 1.00 0.41 H new ATOM 0 HB2 PHE A 21 -0.524 4.173 6.313 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.024 3.830 7.941 1.00 0.46 H new ATOM 0 HD1 PHE A 21 0.749 1.261 8.331 1.00 0.46 H new ATOM 0 HD2 PHE A 21 0.636 3.219 4.550 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.325 -0.388 7.431 1.00 0.50 H new ATOM 0 HE2 PHE A 21 2.214 1.573 3.653 1.00 0.49 H new ATOM 0 HZ PHE A 21 3.058 -0.237 5.088 1.00 0.52 H new ATOM 332 N LYS A 22 -2.439 4.210 9.205 1.00 0.56 N ATOM 333 CA LYS A 22 -3.279 5.147 9.956 1.00 0.69 C ATOM 334 C LYS A 22 -3.354 6.517 9.286 1.00 0.82 C ATOM 335 O LYS A 22 -4.302 7.270 9.499 1.00 1.03 O ATOM 336 CB LYS A 22 -2.732 5.308 11.377 1.00 0.78 C ATOM 337 CG LYS A 22 -2.583 3.990 12.117 1.00 0.90 C ATOM 338 CD LYS A 22 -1.746 4.141 13.375 1.00 1.14 C ATOM 339 CE LYS A 22 -1.436 2.789 14.004 1.00 1.17 C ATOM 340 NZ LYS A 22 -0.404 2.901 15.067 1.00 1.77 N ATOM 0 H LYS A 22 -1.639 3.865 9.735 1.00 0.56 H new ATOM 0 HA LYS A 22 -4.287 4.732 9.983 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -1.762 5.803 11.331 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -3.396 5.961 11.943 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -3.569 3.608 12.380 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -2.121 3.254 11.459 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -0.815 4.654 13.134 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -2.277 4.765 14.094 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -2.348 2.366 14.425 1.00 1.17 H new ATOM 0 HE3 LYS A 22 -1.091 2.100 13.233 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 -0.108 1.950 15.366 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 0.419 3.420 14.699 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -0.799 3.412 15.882 1.00 1.77 H new ATOM 354 N ASP A 23 -2.353 6.829 8.475 1.00 0.84 N ATOM 355 CA ASP A 23 -2.279 8.123 7.796 1.00 1.06 C ATOM 356 C ASP A 23 -3.341 8.235 6.718 1.00 1.15 C ATOM 357 O ASP A 23 -3.595 9.315 6.183 1.00 1.40 O ATOM 358 CB ASP A 23 -0.911 8.307 7.145 1.00 1.14 C ATOM 359 CG ASP A 23 0.226 7.926 8.061 1.00 1.26 C ATOM 360 OD1 ASP A 23 0.663 8.777 8.861 1.00 1.41 O ATOM 361 OD2 ASP A 23 0.684 6.768 7.977 1.00 1.83 O ATOM 0 H ASP A 23 -1.575 6.203 8.268 1.00 0.84 H new ATOM 0 HA ASP A 23 -2.442 8.895 8.548 1.00 1.06 H new ATOM 0 HB2 ASP A 23 -0.860 7.703 6.239 1.00 1.14 H new ATOM 0 HB3 ASP A 23 -0.795 9.347 6.842 1.00 1.14 H new ATOM 366 N GLY A 24 -3.944 7.106 6.388 1.00 1.05 N ATOM 367 CA GLY A 24 -4.911 7.064 5.316 1.00 1.21 C ATOM 368 C GLY A 24 -4.294 6.547 4.042 1.00 1.09 C ATOM 369 O GLY A 24 -4.979 6.348 3.042 1.00 1.27 O ATOM 0 H GLY A 24 -3.779 6.211 6.848 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -5.747 6.426 5.602 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -5.315 8.063 5.148 1.00 1.21 H new ATOM 373 N LYS A 25 -2.988 6.311 4.090 1.00 0.85 N ATOM 374 CA LYS A 25 -2.266 5.809 2.940 1.00 0.76 C ATOM 375 C LYS A 25 -2.236 4.302 2.992 1.00 0.55 C ATOM 376 O LYS A 25 -2.517 3.712 4.033 1.00 0.49 O ATOM 377 CB LYS A 25 -0.852 6.360 2.886 1.00 0.92 C ATOM 378 CG LYS A 25 0.030 5.942 4.044 1.00 1.38 C ATOM 379 CD LYS A 25 1.478 6.186 3.696 1.00 1.95 C ATOM 380 CE LYS A 25 2.421 5.694 4.779 1.00 2.74 C ATOM 381 NZ LYS A 25 2.384 6.552 5.996 1.00 3.23 N ATOM 0 H LYS A 25 -2.411 6.462 4.918 1.00 0.85 H new ATOM 0 HA LYS A 25 -2.781 6.138 2.037 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -0.385 6.037 1.955 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -0.901 7.449 2.857 1.00 0.92 H new ATOM 0 HG2 LYS A 25 -0.238 6.503 4.939 1.00 1.38 H new ATOM 0 HG3 LYS A 25 -0.127 4.887 4.271 1.00 1.38 H new ATOM 0 HD2 LYS A 25 1.713 5.685 2.757 1.00 1.95 H new ATOM 0 HD3 LYS A 25 1.636 7.253 3.536 1.00 1.95 H new ATOM 0 HE2 LYS A 25 2.157 4.672 5.050 1.00 2.74 H new ATOM 0 HE3 LYS A 25 3.438 5.667 4.387 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 3.224 6.364 6.579 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 2.375 7.553 5.715 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 1.527 6.339 6.545 1.00 3.23 H new ATOM 395 N MET A 26 -1.896 3.677 1.889 1.00 0.53 N ATOM 396 CA MET A 26 -1.947 2.238 1.803 1.00 0.43 C ATOM 397 C MET A 26 -0.668 1.713 1.188 1.00 0.50 C ATOM 398 O MET A 26 -0.359 1.988 0.028 1.00 0.90 O ATOM 399 CB MET A 26 -3.148 1.809 0.964 1.00 0.52 C ATOM 400 CG MET A 26 -4.410 2.606 1.247 1.00 0.54 C ATOM 401 SD MET A 26 -5.832 2.003 0.323 1.00 0.84 S ATOM 402 CE MET A 26 -5.125 1.906 -1.316 1.00 1.06 C ATOM 0 H MET A 26 -1.581 4.144 1.039 1.00 0.53 H new ATOM 0 HA MET A 26 -2.052 1.824 2.806 1.00 0.43 H new ATOM 0 HB2 MET A 26 -2.896 1.908 -0.092 1.00 0.52 H new ATOM 0 HB3 MET A 26 -3.348 0.753 1.146 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.630 2.564 2.314 1.00 0.54 H new ATOM 0 HG3 MET A 26 -4.237 3.653 0.998 1.00 0.54 H new ATOM 0 HE1 MET A 26 -5.916 2.005 -2.060 1.00 1.06 H new ATOM 0 HE2 MET A 26 -4.400 2.709 -1.448 1.00 1.06 H new ATOM 0 HE3 MET A 26 -4.628 0.944 -1.441 1.00 1.06 H new ATOM 412 N GLY A 27 0.065 0.935 1.960 1.00 0.39 N ATOM 413 CA GLY A 27 1.320 0.409 1.492 1.00 0.45 C ATOM 414 C GLY A 27 1.129 -0.671 0.467 1.00 0.37 C ATOM 415 O GLY A 27 0.794 -1.810 0.800 1.00 0.42 O ATOM 0 H GLY A 27 -0.190 0.658 2.908 1.00 0.39 H new ATOM 0 HA2 GLY A 27 1.914 1.216 1.062 1.00 0.45 H new ATOM 0 HA3 GLY A 27 1.884 0.012 2.336 1.00 0.45 H new ATOM 419 N MET A 28 1.325 -0.302 -0.779 1.00 0.45 N ATOM 420 CA MET A 28 1.158 -1.220 -1.877 1.00 0.48 C ATOM 421 C MET A 28 2.358 -2.141 -1.995 1.00 0.46 C ATOM 422 O MET A 28 3.472 -1.703 -2.280 1.00 0.57 O ATOM 423 CB MET A 28 0.945 -0.446 -3.171 1.00 0.62 C ATOM 424 CG MET A 28 0.760 -1.326 -4.388 1.00 0.73 C ATOM 425 SD MET A 28 -0.955 -1.757 -4.763 1.00 0.76 S ATOM 426 CE MET A 28 -1.617 -2.239 -3.182 1.00 0.41 C ATOM 0 H MET A 28 1.603 0.639 -1.056 1.00 0.45 H new ATOM 0 HA MET A 28 0.279 -1.837 -1.687 1.00 0.48 H new ATOM 0 HB2 MET A 28 0.069 0.193 -3.061 1.00 0.62 H new ATOM 0 HB3 MET A 28 1.800 0.210 -3.336 1.00 0.62 H new ATOM 0 HG2 MET A 28 1.189 -0.820 -5.253 1.00 0.73 H new ATOM 0 HG3 MET A 28 1.327 -2.246 -4.243 1.00 0.73 H new ATOM 0 HE1 MET A 28 -2.647 -2.573 -3.306 1.00 0.41 H new ATOM 0 HE2 MET A 28 -1.019 -3.051 -2.769 1.00 0.41 H new ATOM 0 HE3 MET A 28 -1.591 -1.388 -2.502 1.00 0.41 H new ATOM 436 N GLU A 29 2.115 -3.410 -1.740 1.00 0.41 N ATOM 437 CA GLU A 29 3.112 -4.447 -1.869 1.00 0.45 C ATOM 438 C GLU A 29 2.378 -5.690 -2.319 1.00 0.50 C ATOM 439 O GLU A 29 1.158 -5.661 -2.475 1.00 0.80 O ATOM 440 CB GLU A 29 3.792 -4.689 -0.514 1.00 0.52 C ATOM 441 CG GLU A 29 4.942 -5.672 -0.512 1.00 0.90 C ATOM 442 CD GLU A 29 5.580 -5.769 0.858 1.00 1.66 C ATOM 443 OE1 GLU A 29 4.866 -6.051 1.836 1.00 2.22 O ATOM 444 OE2 GLU A 29 6.815 -5.577 0.958 1.00 2.06 O ATOM 0 H GLU A 29 1.205 -3.753 -1.433 1.00 0.41 H new ATOM 0 HA GLU A 29 3.888 -4.170 -2.583 1.00 0.45 H new ATOM 0 HB2 GLU A 29 4.157 -3.733 -0.138 1.00 0.52 H new ATOM 0 HB3 GLU A 29 3.038 -5.042 0.190 1.00 0.52 H new ATOM 0 HG2 GLU A 29 4.584 -6.655 -0.819 1.00 0.90 H new ATOM 0 HG3 GLU A 29 5.689 -5.362 -1.243 1.00 0.90 H new ATOM 451 N ASN A 30 3.083 -6.755 -2.574 1.00 0.49 N ATOM 452 CA ASN A 30 2.429 -8.030 -2.686 1.00 0.57 C ATOM 453 C ASN A 30 2.691 -8.801 -1.406 1.00 0.57 C ATOM 454 O ASN A 30 3.571 -8.431 -0.635 1.00 0.72 O ATOM 455 CB ASN A 30 2.867 -8.795 -3.941 1.00 0.74 C ATOM 456 CG ASN A 30 4.364 -9.023 -4.053 1.00 0.87 C ATOM 457 OD1 ASN A 30 5.077 -9.115 -3.063 1.00 1.56 O ATOM 458 ND2 ASN A 30 4.839 -9.123 -5.277 1.00 1.08 N ATOM 0 H ASN A 30 4.094 -6.769 -2.707 1.00 0.49 H new ATOM 0 HA ASN A 30 1.355 -7.889 -2.808 1.00 0.57 H new ATOM 0 HB2 ASN A 30 2.364 -9.762 -3.955 1.00 0.74 H new ATOM 0 HB3 ASN A 30 2.530 -8.247 -4.821 1.00 0.74 H new ATOM 0 HD21 ASN A 30 5.835 -9.283 -5.426 1.00 1.08 H new ATOM 0 HD22 ASN A 30 4.211 -9.040 -6.076 1.00 1.08 H new ATOM 465 N LYS A 31 1.931 -9.848 -1.155 1.00 0.60 N ATOM 466 CA LYS A 31 2.092 -10.600 0.094 1.00 0.67 C ATOM 467 C LYS A 31 3.439 -11.304 0.129 1.00 0.81 C ATOM 468 O LYS A 31 3.855 -11.839 1.154 1.00 0.99 O ATOM 469 CB LYS A 31 0.963 -11.612 0.306 1.00 0.82 C ATOM 470 CG LYS A 31 0.737 -12.573 -0.848 1.00 0.89 C ATOM 471 CD LYS A 31 -0.103 -11.937 -1.937 1.00 1.58 C ATOM 472 CE LYS A 31 -1.063 -12.935 -2.564 1.00 2.00 C ATOM 473 NZ LYS A 31 -2.087 -13.410 -1.595 1.00 2.72 N ATOM 0 H LYS A 31 1.206 -10.200 -1.780 1.00 0.60 H new ATOM 0 HA LYS A 31 2.046 -9.878 0.909 1.00 0.67 H new ATOM 0 HB2 LYS A 31 1.178 -12.191 1.204 1.00 0.82 H new ATOM 0 HB3 LYS A 31 0.037 -11.067 0.492 1.00 0.82 H new ATOM 0 HG2 LYS A 31 1.698 -12.882 -1.260 1.00 0.89 H new ATOM 0 HG3 LYS A 31 0.242 -13.473 -0.483 1.00 0.89 H new ATOM 0 HD2 LYS A 31 -0.667 -11.102 -1.520 1.00 1.58 H new ATOM 0 HD3 LYS A 31 0.550 -11.527 -2.708 1.00 1.58 H new ATOM 0 HE2 LYS A 31 -1.559 -12.473 -3.418 1.00 2.00 H new ATOM 0 HE3 LYS A 31 -0.501 -13.788 -2.945 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 -3.021 -13.418 -2.053 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 -1.847 -14.372 -1.280 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 -2.110 -12.772 -0.774 1.00 2.72 H new ATOM 487 N PHE A 32 4.108 -11.293 -1.007 1.00 0.88 N ATOM 488 CA PHE A 32 5.436 -11.855 -1.126 1.00 1.15 C ATOM 489 C PHE A 32 6.493 -10.837 -0.681 1.00 1.25 C ATOM 490 O PHE A 32 7.644 -11.200 -0.440 1.00 1.58 O ATOM 491 CB PHE A 32 5.672 -12.275 -2.575 1.00 1.33 C ATOM 492 CG PHE A 32 4.542 -13.094 -3.124 1.00 1.42 C ATOM 493 CD1 PHE A 32 4.308 -14.378 -2.654 1.00 1.57 C ATOM 494 CD2 PHE A 32 3.729 -12.592 -4.126 1.00 1.55 C ATOM 495 CE1 PHE A 32 3.281 -15.140 -3.173 1.00 1.72 C ATOM 496 CE2 PHE A 32 2.703 -13.353 -4.649 1.00 1.79 C ATOM 497 CZ PHE A 32 2.423 -14.590 -4.110 1.00 1.84 C ATOM 0 H PHE A 32 3.745 -10.894 -1.873 1.00 0.88 H new ATOM 0 HA PHE A 32 5.519 -12.728 -0.479 1.00 1.15 H new ATOM 0 HB2 PHE A 32 5.805 -11.386 -3.191 1.00 1.33 H new ATOM 0 HB3 PHE A 32 6.597 -12.848 -2.638 1.00 1.33 H new ATOM 0 HD1 PHE A 32 4.935 -14.785 -1.875 1.00 1.57 H new ATOM 0 HD2 PHE A 32 3.899 -11.594 -4.502 1.00 1.55 H new ATOM 0 HE1 PHE A 32 3.147 -16.162 -2.849 1.00 1.72 H new ATOM 0 HE2 PHE A 32 2.121 -12.980 -5.479 1.00 1.79 H new ATOM 0 HZ PHE A 32 1.538 -15.128 -4.417 1.00 1.84 H new ATOM 507 N GLY A 33 6.094 -9.563 -0.577 1.00 1.02 N ATOM 508 CA GLY A 33 7.014 -8.519 -0.157 1.00 1.13 C ATOM 509 C GLY A 33 8.066 -8.227 -1.207 1.00 1.18 C ATOM 510 O GLY A 33 9.146 -7.726 -0.898 1.00 1.33 O ATOM 0 H GLY A 33 5.147 -9.240 -0.778 1.00 1.02 H new ATOM 0 HA2 GLY A 33 6.454 -7.608 0.057 1.00 1.13 H new ATOM 0 HA3 GLY A 33 7.502 -8.819 0.770 1.00 1.13 H new ATOM 514 N LYS A 34 7.743 -8.537 -2.452 1.00 1.09 N ATOM 515 CA LYS A 34 8.656 -8.310 -3.553 1.00 1.16 C ATOM 516 C LYS A 34 8.536 -6.862 -4.007 1.00 1.09 C ATOM 517 O LYS A 34 7.490 -6.240 -3.818 1.00 1.06 O ATOM 518 CB LYS A 34 8.343 -9.269 -4.703 1.00 1.21 C ATOM 519 CG LYS A 34 9.411 -9.316 -5.785 1.00 1.70 C ATOM 520 CD LYS A 34 10.778 -9.717 -5.239 1.00 1.87 C ATOM 521 CE LYS A 34 10.825 -11.163 -4.751 1.00 1.99 C ATOM 522 NZ LYS A 34 10.210 -11.341 -3.407 1.00 2.39 N ATOM 0 H LYS A 34 6.850 -8.948 -2.723 1.00 1.09 H new ATOM 0 HA LYS A 34 9.680 -8.498 -3.228 1.00 1.16 H new ATOM 0 HB2 LYS A 34 8.208 -10.272 -4.298 1.00 1.21 H new ATOM 0 HB3 LYS A 34 7.395 -8.978 -5.156 1.00 1.21 H new ATOM 0 HG2 LYS A 34 9.110 -10.024 -6.558 1.00 1.70 H new ATOM 0 HG3 LYS A 34 9.486 -8.338 -6.260 1.00 1.70 H new ATOM 0 HD2 LYS A 34 11.529 -9.577 -6.017 1.00 1.87 H new ATOM 0 HD3 LYS A 34 11.044 -9.053 -4.416 1.00 1.87 H new ATOM 0 HE2 LYS A 34 10.308 -11.800 -5.469 1.00 1.99 H new ATOM 0 HE3 LYS A 34 11.862 -11.496 -4.717 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 10.808 -11.967 -2.832 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 10.126 -10.416 -2.939 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 9.266 -11.764 -3.511 1.00 2.39 H new ATOM 536 N SER A 35 9.593 -6.334 -4.604 1.00 1.24 N ATOM 537 CA SER A 35 9.627 -4.929 -4.974 1.00 1.24 C ATOM 538 C SER A 35 8.629 -4.642 -6.092 1.00 1.03 C ATOM 539 O SER A 35 8.816 -5.054 -7.239 1.00 1.11 O ATOM 540 CB SER A 35 11.043 -4.523 -5.394 1.00 1.52 C ATOM 541 OG SER A 35 11.158 -3.113 -5.532 1.00 2.05 O ATOM 0 H SER A 35 10.436 -6.856 -4.842 1.00 1.24 H new ATOM 0 HA SER A 35 9.342 -4.336 -4.105 1.00 1.24 H new ATOM 0 HB2 SER A 35 11.760 -4.877 -4.653 1.00 1.52 H new ATOM 0 HB3 SER A 35 11.296 -5.005 -6.338 1.00 1.52 H new ATOM 0 HG SER A 35 12.073 -2.884 -5.799 1.00 2.05 H new ATOM 547 N MET A 36 7.557 -3.955 -5.735 1.00 0.86 N ATOM 548 CA MET A 36 6.538 -3.550 -6.687 1.00 0.70 C ATOM 549 C MET A 36 6.203 -2.085 -6.451 1.00 0.69 C ATOM 550 O MET A 36 6.477 -1.544 -5.378 1.00 0.94 O ATOM 551 CB MET A 36 5.288 -4.440 -6.550 1.00 0.58 C ATOM 552 CG MET A 36 4.645 -4.386 -5.174 1.00 0.87 C ATOM 553 SD MET A 36 3.263 -3.233 -5.089 1.00 0.90 S ATOM 554 CE MET A 36 1.880 -4.319 -5.432 1.00 0.45 C ATOM 0 H MET A 36 7.369 -3.662 -4.776 1.00 0.86 H new ATOM 0 HA MET A 36 6.911 -3.670 -7.704 1.00 0.70 H new ATOM 0 HB2 MET A 36 4.554 -4.136 -7.296 1.00 0.58 H new ATOM 0 HB3 MET A 36 5.561 -5.471 -6.773 1.00 0.58 H new ATOM 0 HG2 MET A 36 4.297 -5.383 -4.902 1.00 0.87 H new ATOM 0 HG3 MET A 36 5.397 -4.099 -4.439 1.00 0.87 H new ATOM 0 HE1 MET A 36 1.415 -4.030 -6.375 1.00 0.45 H new ATOM 0 HE2 MET A 36 2.234 -5.348 -5.502 1.00 0.45 H new ATOM 0 HE3 MET A 36 1.148 -4.241 -4.628 1.00 0.45 H new ATOM 564 N ASN A 37 5.634 -1.449 -7.452 1.00 0.61 N ATOM 565 CA ASN A 37 5.373 -0.019 -7.403 1.00 0.63 C ATOM 566 C ASN A 37 4.041 0.285 -8.059 1.00 0.51 C ATOM 567 O ASN A 37 3.580 -0.471 -8.921 1.00 0.64 O ATOM 568 CB ASN A 37 6.495 0.743 -8.114 1.00 0.87 C ATOM 569 CG ASN A 37 6.774 0.189 -9.499 1.00 1.13 C ATOM 570 OD1 ASN A 37 6.194 0.628 -10.491 1.00 1.92 O ATOM 571 ND2 ASN A 37 7.669 -0.789 -9.569 1.00 1.15 N ATOM 0 H ASN A 37 5.340 -1.900 -8.318 1.00 0.61 H new ATOM 0 HA ASN A 37 5.336 0.300 -6.361 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.224 1.796 -8.193 1.00 0.87 H new ATOM 0 HB3 ASN A 37 7.404 0.692 -7.514 1.00 0.87 H new ATOM 0 HD21 ASN A 37 7.899 -1.206 -10.471 1.00 1.15 H new ATOM 0 HD22 ASN A 37 8.127 -1.123 -8.721 1.00 1.15 H new ATOM 578 N MET A 38 3.414 1.374 -7.646 1.00 0.50 N ATOM 579 CA MET A 38 2.139 1.757 -8.216 1.00 0.52 C ATOM 580 C MET A 38 1.979 3.258 -8.330 1.00 0.58 C ATOM 581 O MET A 38 2.187 4.004 -7.372 1.00 0.63 O ATOM 582 CB MET A 38 0.976 1.184 -7.418 1.00 0.54 C ATOM 583 CG MET A 38 0.307 0.039 -8.139 1.00 0.74 C ATOM 584 SD MET A 38 -1.483 0.053 -7.977 1.00 0.73 S ATOM 585 CE MET A 38 -1.867 -1.496 -8.792 1.00 0.76 C ATOM 0 H MET A 38 3.766 2.002 -6.924 1.00 0.50 H new ATOM 0 HA MET A 38 2.126 1.338 -9.222 1.00 0.52 H new ATOM 0 HB2 MET A 38 1.336 0.841 -6.448 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.245 1.970 -7.227 1.00 0.54 H new ATOM 0 HG2 MET A 38 0.570 0.080 -9.196 1.00 0.74 H new ATOM 0 HG3 MET A 38 0.694 -0.903 -7.750 1.00 0.74 H new ATOM 0 HE1 MET A 38 -2.948 -1.628 -8.832 1.00 0.76 H new ATOM 0 HE2 MET A 38 -1.465 -1.484 -9.805 1.00 0.76 H new ATOM 0 HE3 MET A 38 -1.422 -2.320 -8.235 1.00 0.76 H new ATOM 595 N PRO A 39 1.597 3.702 -9.529 1.00 0.67 N ATOM 596 CA PRO A 39 1.250 5.095 -9.799 1.00 0.79 C ATOM 597 C PRO A 39 -0.144 5.443 -9.280 1.00 0.70 C ATOM 598 O PRO A 39 -0.801 4.630 -8.623 1.00 0.79 O ATOM 599 CB PRO A 39 1.271 5.158 -11.324 1.00 0.99 C ATOM 600 CG PRO A 39 0.894 3.781 -11.752 1.00 1.06 C ATOM 601 CD PRO A 39 1.486 2.859 -10.732 1.00 0.75 C ATOM 0 HA PRO A 39 1.928 5.797 -9.313 1.00 0.79 H new ATOM 0 HB2 PRO A 39 0.567 5.899 -11.702 1.00 0.99 H new ATOM 0 HB3 PRO A 39 2.257 5.435 -11.698 1.00 0.99 H new ATOM 0 HG2 PRO A 39 -0.189 3.669 -11.798 1.00 1.06 H new ATOM 0 HG3 PRO A 39 1.280 3.562 -12.748 1.00 1.06 H new ATOM 0 HD2 PRO A 39 0.849 1.992 -10.557 1.00 0.75 H new ATOM 0 HD3 PRO A 39 2.458 2.481 -11.049 1.00 0.75 H new ATOM 609 N GLU A 40 -0.607 6.639 -9.598 1.00 0.75 N ATOM 610 CA GLU A 40 -1.920 7.088 -9.165 1.00 0.81 C ATOM 611 C GLU A 40 -2.980 6.752 -10.205 1.00 0.68 C ATOM 612 O GLU A 40 -2.778 6.948 -11.404 1.00 0.79 O ATOM 613 CB GLU A 40 -1.933 8.597 -8.870 1.00 1.09 C ATOM 614 CG GLU A 40 -1.335 9.469 -9.970 1.00 1.50 C ATOM 615 CD GLU A 40 0.180 9.405 -10.018 1.00 2.02 C ATOM 616 OE1 GLU A 40 0.836 10.071 -9.191 1.00 2.41 O ATOM 617 OE2 GLU A 40 0.723 8.674 -10.866 1.00 2.58 O ATOM 0 H GLU A 40 -0.092 7.319 -10.156 1.00 0.75 H new ATOM 0 HA GLU A 40 -2.153 6.559 -8.241 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -2.963 8.910 -8.697 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -1.385 8.777 -7.945 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -1.737 9.156 -10.933 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -1.645 10.503 -9.816 1.00 1.50 H new ATOM 624 N GLY A 41 -4.100 6.222 -9.737 1.00 0.68 N ATOM 625 CA GLY A 41 -5.216 5.950 -10.622 1.00 0.66 C ATOM 626 C GLY A 41 -5.373 4.476 -10.922 1.00 0.58 C ATOM 627 O GLY A 41 -6.305 4.070 -11.616 1.00 0.76 O ATOM 0 H GLY A 41 -4.257 5.975 -8.760 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -6.134 6.325 -10.169 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -5.076 6.494 -11.556 1.00 0.66 H new ATOM 631 N LYS A 42 -4.456 3.675 -10.402 1.00 0.50 N ATOM 632 CA LYS A 42 -4.503 2.231 -10.587 1.00 0.47 C ATOM 633 C LYS A 42 -5.650 1.616 -9.795 1.00 0.40 C ATOM 634 O LYS A 42 -6.173 2.232 -8.867 1.00 0.43 O ATOM 635 CB LYS A 42 -3.182 1.609 -10.160 1.00 0.58 C ATOM 636 CG LYS A 42 -2.056 1.811 -11.156 1.00 0.78 C ATOM 637 CD LYS A 42 -2.274 0.968 -12.397 1.00 1.21 C ATOM 638 CE LYS A 42 -1.117 1.097 -13.371 1.00 1.43 C ATOM 639 NZ LYS A 42 -1.255 0.166 -14.520 1.00 2.29 N ATOM 0 H LYS A 42 -3.666 4.002 -9.846 1.00 0.50 H new ATOM 0 HA LYS A 42 -4.671 2.027 -11.644 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -2.885 2.033 -9.201 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -3.329 0.540 -10.004 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -1.994 2.863 -11.433 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -1.105 1.546 -10.694 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -2.395 -0.077 -12.111 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -3.199 1.273 -12.887 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -1.064 2.122 -13.738 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -0.180 0.896 -12.851 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 -0.446 0.285 -15.162 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -1.280 -0.814 -14.172 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -2.136 0.374 -15.032 1.00 2.29 H new ATOM 653 N VAL A 43 -6.020 0.394 -10.155 1.00 0.42 N ATOM 654 CA VAL A 43 -7.172 -0.274 -9.565 1.00 0.41 C ATOM 655 C VAL A 43 -6.775 -1.626 -8.977 1.00 0.39 C ATOM 656 O VAL A 43 -6.231 -2.479 -9.679 1.00 0.54 O ATOM 657 CB VAL A 43 -8.284 -0.488 -10.617 1.00 0.46 C ATOM 658 CG1 VAL A 43 -9.516 -1.107 -9.980 1.00 0.50 C ATOM 659 CG2 VAL A 43 -8.640 0.821 -11.308 1.00 0.51 C ATOM 0 H VAL A 43 -5.533 -0.159 -10.860 1.00 0.42 H new ATOM 0 HA VAL A 43 -7.549 0.368 -8.769 1.00 0.41 H new ATOM 0 HB VAL A 43 -7.904 -1.177 -11.371 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -10.286 -1.249 -10.739 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -9.255 -2.071 -9.544 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -9.893 -0.446 -9.200 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -9.425 0.643 -12.043 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -8.993 1.539 -10.568 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -7.758 1.220 -11.808 1.00 0.51 H new ATOM 669 N MET A 44 -7.026 -1.805 -7.688 1.00 0.31 N ATOM 670 CA MET A 44 -6.816 -3.093 -7.037 1.00 0.31 C ATOM 671 C MET A 44 -8.146 -3.640 -6.551 1.00 0.29 C ATOM 672 O MET A 44 -8.959 -2.892 -6.024 1.00 0.40 O ATOM 673 CB MET A 44 -5.884 -2.974 -5.830 1.00 0.39 C ATOM 674 CG MET A 44 -4.504 -2.430 -6.133 1.00 0.49 C ATOM 675 SD MET A 44 -4.367 -0.663 -5.810 1.00 0.59 S ATOM 676 CE MET A 44 -5.043 -0.555 -4.156 1.00 0.69 C ATOM 0 H MET A 44 -7.376 -1.073 -7.070 1.00 0.31 H new ATOM 0 HA MET A 44 -6.361 -3.758 -7.771 1.00 0.31 H new ATOM 0 HB2 MET A 44 -6.356 -2.330 -5.088 1.00 0.39 H new ATOM 0 HB3 MET A 44 -5.777 -3.959 -5.375 1.00 0.39 H new ATOM 0 HG2 MET A 44 -3.768 -2.963 -5.532 1.00 0.49 H new ATOM 0 HG3 MET A 44 -4.263 -2.624 -7.178 1.00 0.49 H new ATOM 0 HE1 MET A 44 -4.614 0.306 -3.643 1.00 0.69 H new ATOM 0 HE2 MET A 44 -6.126 -0.442 -4.212 1.00 0.69 H new ATOM 0 HE3 MET A 44 -4.801 -1.463 -3.604 1.00 0.69 H new ATOM 686 N GLU A 45 -8.372 -4.933 -6.716 1.00 0.32 N ATOM 687 CA GLU A 45 -9.576 -5.547 -6.181 1.00 0.29 C ATOM 688 C GLU A 45 -9.213 -6.561 -5.103 1.00 0.27 C ATOM 689 O GLU A 45 -8.454 -7.505 -5.351 1.00 0.35 O ATOM 690 CB GLU A 45 -10.405 -6.212 -7.282 1.00 0.39 C ATOM 691 CG GLU A 45 -11.807 -6.571 -6.821 1.00 0.39 C ATOM 692 CD GLU A 45 -12.642 -7.227 -7.897 1.00 0.52 C ATOM 693 OE1 GLU A 45 -12.990 -6.542 -8.878 1.00 0.75 O ATOM 694 OE2 GLU A 45 -12.951 -8.431 -7.776 1.00 0.73 O ATOM 0 H GLU A 45 -7.747 -5.571 -7.209 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.186 -4.759 -5.739 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -10.469 -5.541 -8.139 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -9.896 -7.114 -7.621 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.739 -7.241 -5.964 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.312 -5.667 -6.480 1.00 0.39 H new ATOM 701 N THR A 46 -9.735 -6.343 -3.904 1.00 0.22 N ATOM 702 CA THR A 46 -9.477 -7.226 -2.774 1.00 0.26 C ATOM 703 C THR A 46 -10.165 -8.572 -2.984 1.00 0.31 C ATOM 704 O THR A 46 -10.993 -8.714 -3.885 1.00 0.31 O ATOM 705 CB THR A 46 -9.983 -6.597 -1.459 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.415 -6.576 -1.451 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.456 -5.179 -1.306 1.00 0.33 C ATOM 0 H THR A 46 -10.345 -5.555 -3.687 1.00 0.22 H new ATOM 0 HA THR A 46 -8.399 -7.374 -2.705 1.00 0.26 H new ATOM 0 HB THR A 46 -9.620 -7.199 -0.626 1.00 0.32 H new ATOM 0 HG1 THR A 46 -11.732 -6.207 -0.600 1.00 0.37 H new ATOM 0 HG21 THR A 46 -9.824 -4.753 -0.373 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.366 -5.195 -1.293 1.00 0.33 H new ATOM 0 HG23 THR A 46 -9.800 -4.571 -2.143 1.00 0.33 H new ATOM 715 N ARG A 47 -9.846 -9.555 -2.147 1.00 0.46 N ATOM 716 CA ARG A 47 -10.484 -10.869 -2.236 1.00 0.55 C ATOM 717 C ARG A 47 -11.957 -10.799 -1.833 1.00 0.48 C ATOM 718 O ARG A 47 -12.687 -11.785 -1.935 1.00 0.53 O ATOM 719 CB ARG A 47 -9.757 -11.890 -1.362 1.00 0.82 C ATOM 720 CG ARG A 47 -8.354 -12.210 -1.841 1.00 1.00 C ATOM 721 CD ARG A 47 -7.734 -13.326 -1.022 1.00 0.98 C ATOM 722 NE ARG A 47 -8.387 -14.616 -1.257 1.00 1.56 N ATOM 723 CZ ARG A 47 -8.371 -15.630 -0.390 1.00 2.17 C ATOM 724 NH1 ARG A 47 -7.823 -15.476 0.812 1.00 2.46 N ATOM 725 NH2 ARG A 47 -8.926 -16.793 -0.715 1.00 3.05 N ATOM 0 H ARG A 47 -9.154 -9.470 -1.403 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.424 -11.189 -3.276 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -9.706 -11.511 -0.341 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -10.340 -12.810 -1.331 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -8.383 -12.500 -2.891 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -7.732 -11.318 -1.774 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -6.675 -13.408 -1.266 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -7.799 -13.076 0.037 1.00 0.98 H new ATOM 0 HE ARG A 47 -8.885 -14.747 -2.138 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -7.413 -14.580 1.074 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -7.813 -16.254 1.471 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -9.365 -16.911 -1.628 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -8.913 -17.567 -0.051 1.00 3.05 H new ATOM 739 N ASP A 48 -12.385 -9.634 -1.368 1.00 0.45 N ATOM 740 CA ASP A 48 -13.772 -9.422 -0.990 1.00 0.50 C ATOM 741 C ASP A 48 -14.563 -8.897 -2.186 1.00 0.41 C ATOM 742 O ASP A 48 -15.794 -8.897 -2.191 1.00 0.54 O ATOM 743 CB ASP A 48 -13.841 -8.427 0.173 1.00 0.63 C ATOM 744 CG ASP A 48 -15.255 -8.153 0.639 1.00 1.33 C ATOM 745 OD1 ASP A 48 -15.784 -8.943 1.449 1.00 1.66 O ATOM 746 OD2 ASP A 48 -15.840 -7.139 0.211 1.00 2.02 O ATOM 0 H ASP A 48 -11.786 -8.818 -1.244 1.00 0.45 H new ATOM 0 HA ASP A 48 -14.209 -10.369 -0.672 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -13.258 -8.814 1.009 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -13.377 -7.489 -0.132 1.00 0.63 H new ATOM 751 N GLY A 49 -13.836 -8.475 -3.212 1.00 0.30 N ATOM 752 CA GLY A 49 -14.460 -7.858 -4.364 1.00 0.34 C ATOM 753 C GLY A 49 -14.491 -6.352 -4.232 1.00 0.33 C ATOM 754 O GLY A 49 -15.348 -5.681 -4.804 1.00 0.46 O ATOM 0 H GLY A 49 -12.820 -8.550 -3.266 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -13.916 -8.135 -5.267 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.476 -8.236 -4.476 1.00 0.34 H new ATOM 758 N THR A 50 -13.551 -5.827 -3.464 1.00 0.27 N ATOM 759 CA THR A 50 -13.475 -4.401 -3.209 1.00 0.30 C ATOM 760 C THR A 50 -12.421 -3.752 -4.096 1.00 0.27 C ATOM 761 O THR A 50 -11.224 -3.973 -3.909 1.00 0.27 O ATOM 762 CB THR A 50 -13.118 -4.135 -1.737 1.00 0.34 C ATOM 763 OG1 THR A 50 -13.868 -5.016 -0.882 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.399 -2.688 -1.360 1.00 0.41 C ATOM 0 H THR A 50 -12.824 -6.374 -3.003 1.00 0.27 H new ATOM 0 HA THR A 50 -14.452 -3.971 -3.432 1.00 0.30 H new ATOM 0 HB THR A 50 -12.052 -4.323 -1.606 1.00 0.34 H new ATOM 0 HG1 THR A 50 -13.634 -4.842 0.054 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.138 -2.527 -0.314 1.00 0.41 H new ATOM 0 HG22 THR A 50 -12.804 -2.026 -1.989 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.457 -2.473 -1.507 1.00 0.41 H new ATOM 772 N LYS A 51 -12.868 -2.974 -5.066 1.00 0.30 N ATOM 773 CA LYS A 51 -11.961 -2.270 -5.948 1.00 0.32 C ATOM 774 C LYS A 51 -11.581 -0.917 -5.370 1.00 0.32 C ATOM 775 O LYS A 51 -12.433 -0.062 -5.123 1.00 0.41 O ATOM 776 CB LYS A 51 -12.566 -2.112 -7.340 1.00 0.41 C ATOM 777 CG LYS A 51 -12.105 -3.189 -8.309 1.00 0.58 C ATOM 778 CD LYS A 51 -12.552 -2.907 -9.733 1.00 0.63 C ATOM 779 CE LYS A 51 -14.065 -3.006 -9.881 1.00 0.91 C ATOM 780 NZ LYS A 51 -14.500 -2.895 -11.301 1.00 1.29 N ATOM 0 H LYS A 51 -13.856 -2.815 -5.261 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.053 -2.866 -6.039 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -13.653 -2.139 -7.264 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -12.299 -1.133 -7.738 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -11.018 -3.262 -8.279 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -12.498 -4.155 -7.991 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -12.222 -1.910 -10.027 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -12.073 -3.614 -10.411 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -14.407 -3.956 -9.471 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -14.538 -2.218 -9.295 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -15.536 -2.968 -11.353 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -14.197 -1.978 -11.686 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -14.071 -3.662 -11.857 1.00 1.29 H new ATOM 794 N ILE A 52 -10.291 -0.741 -5.151 1.00 0.28 N ATOM 795 CA ILE A 52 -9.758 0.467 -4.554 1.00 0.30 C ATOM 796 C ILE A 52 -8.773 1.132 -5.510 1.00 0.28 C ATOM 797 O ILE A 52 -7.894 0.471 -6.066 1.00 0.34 O ATOM 798 CB ILE A 52 -9.058 0.145 -3.218 1.00 0.34 C ATOM 799 CG1 ILE A 52 -10.045 -0.522 -2.257 1.00 0.46 C ATOM 800 CG2 ILE A 52 -8.472 1.404 -2.594 1.00 0.37 C ATOM 801 CD1 ILE A 52 -9.412 -1.021 -0.976 1.00 0.44 C ATOM 0 H ILE A 52 -9.581 -1.436 -5.384 1.00 0.28 H new ATOM 0 HA ILE A 52 -10.584 1.151 -4.359 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.237 -0.545 -3.415 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -10.832 0.190 -2.008 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -10.522 -1.360 -2.765 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -7.984 1.150 -1.653 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -7.742 1.842 -3.275 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.270 2.123 -2.407 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -10.175 -1.481 -0.348 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -8.645 -1.758 -1.212 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -8.960 -0.184 -0.444 1.00 0.44 H new ATOM 813 N ILE A 53 -8.936 2.429 -5.705 1.00 0.38 N ATOM 814 CA ILE A 53 -8.098 3.175 -6.628 1.00 0.40 C ATOM 815 C ILE A 53 -6.870 3.735 -5.902 1.00 0.43 C ATOM 816 O ILE A 53 -6.964 4.227 -4.774 1.00 0.56 O ATOM 817 CB ILE A 53 -8.880 4.329 -7.320 1.00 0.50 C ATOM 818 CG1 ILE A 53 -9.994 3.780 -8.229 1.00 0.61 C ATOM 819 CG2 ILE A 53 -7.944 5.212 -8.135 1.00 0.61 C ATOM 820 CD1 ILE A 53 -11.209 3.253 -7.491 1.00 0.85 C ATOM 0 H ILE A 53 -9.645 2.990 -5.233 1.00 0.38 H new ATOM 0 HA ILE A 53 -7.773 2.482 -7.404 1.00 0.40 H new ATOM 0 HB ILE A 53 -9.335 4.929 -6.532 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -10.313 4.570 -8.909 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -9.582 2.979 -8.843 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -8.516 6.010 -8.608 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -7.190 5.646 -7.479 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -7.455 4.613 -8.903 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -11.941 2.887 -8.211 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -10.909 2.438 -6.832 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -11.651 4.054 -6.899 1.00 0.85 H new ATOM 832 N MET A 54 -5.720 3.654 -6.562 1.00 0.45 N ATOM 833 CA MET A 54 -4.449 4.115 -5.999 1.00 0.56 C ATOM 834 C MET A 54 -4.293 5.634 -6.163 1.00 0.57 C ATOM 835 O MET A 54 -3.191 6.136 -6.379 1.00 0.87 O ATOM 836 CB MET A 54 -3.297 3.399 -6.711 1.00 0.68 C ATOM 837 CG MET A 54 -2.005 3.328 -5.906 1.00 0.74 C ATOM 838 SD MET A 54 -1.990 1.976 -4.706 1.00 0.72 S ATOM 839 CE MET A 54 -0.394 2.234 -3.932 1.00 0.88 C ATOM 0 H MET A 54 -5.639 3.268 -7.502 1.00 0.45 H new ATOM 0 HA MET A 54 -4.433 3.884 -4.934 1.00 0.56 H new ATOM 0 HB2 MET A 54 -3.613 2.385 -6.958 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.096 3.909 -7.653 1.00 0.68 H new ATOM 0 HG2 MET A 54 -1.164 3.208 -6.589 1.00 0.74 H new ATOM 0 HG3 MET A 54 -1.858 4.272 -5.382 1.00 0.74 H new ATOM 0 HE1 MET A 54 -0.404 1.812 -2.927 1.00 0.88 H new ATOM 0 HE2 MET A 54 0.380 1.745 -4.523 1.00 0.88 H new ATOM 0 HE3 MET A 54 -0.186 3.302 -3.874 1.00 0.88 H new ATOM 849 N LYS A 55 -5.397 6.361 -6.055 1.00 0.71 N ATOM 850 CA LYS A 55 -5.382 7.814 -6.191 1.00 0.78 C ATOM 851 C LYS A 55 -6.402 8.433 -5.241 1.00 1.43 C ATOM 852 O LYS A 55 -7.370 7.776 -4.853 1.00 2.27 O ATOM 853 CB LYS A 55 -5.692 8.220 -7.638 1.00 1.18 C ATOM 854 CG LYS A 55 -5.569 9.714 -7.900 1.00 1.66 C ATOM 855 CD LYS A 55 -5.951 10.069 -9.328 1.00 2.11 C ATOM 856 CE LYS A 55 -5.904 11.573 -9.559 1.00 2.40 C ATOM 857 NZ LYS A 55 -6.371 11.942 -10.922 1.00 2.84 N ATOM 0 H LYS A 55 -6.320 5.967 -5.873 1.00 0.71 H new ATOM 0 HA LYS A 55 -4.388 8.181 -5.935 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -5.016 7.687 -8.307 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -6.704 7.900 -7.886 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -6.209 10.259 -7.206 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -4.545 10.034 -7.707 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -5.273 9.572 -10.022 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -6.954 9.698 -9.541 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -6.524 12.074 -8.815 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -4.884 11.930 -9.416 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -6.323 12.974 -11.038 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -5.764 11.485 -11.632 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -7.353 11.625 -11.050 1.00 2.84 H new ATOM 871 N GLY A 56 -6.178 9.682 -4.854 1.00 1.46 N ATOM 872 CA GLY A 56 -7.093 10.357 -3.952 1.00 2.18 C ATOM 873 C GLY A 56 -6.789 10.053 -2.501 1.00 2.19 C ATOM 874 O GLY A 56 -6.458 10.944 -1.723 1.00 2.50 O ATOM 0 H GLY A 56 -5.378 10.241 -5.149 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -7.036 11.433 -4.116 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -8.115 10.054 -4.179 1.00 2.18 H new ATOM 878 N ASN A 57 -6.874 8.779 -2.149 1.00 2.02 N ATOM 879 CA ASN A 57 -6.596 8.339 -0.791 1.00 2.15 C ATOM 880 C ASN A 57 -5.163 7.849 -0.692 1.00 1.68 C ATOM 881 O ASN A 57 -4.673 7.527 0.384 1.00 1.87 O ATOM 882 CB ASN A 57 -7.582 7.244 -0.337 1.00 2.49 C ATOM 883 CG ASN A 57 -7.737 6.082 -1.319 1.00 2.39 C ATOM 884 OD1 ASN A 57 -8.817 5.503 -1.432 1.00 2.99 O ATOM 885 ND2 ASN A 57 -6.667 5.703 -2.008 1.00 2.01 N ATOM 0 H ASN A 57 -7.135 8.029 -2.789 1.00 2.02 H new ATOM 0 HA ASN A 57 -6.728 9.190 -0.122 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -7.250 6.849 0.623 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -8.559 7.698 -0.174 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -6.728 4.913 -2.651 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -5.784 6.201 -1.894 1.00 2.01 H new ATOM 892 N GLU A 58 -4.489 7.807 -1.832 1.00 1.20 N ATOM 893 CA GLU A 58 -3.116 7.363 -1.870 1.00 0.96 C ATOM 894 C GLU A 58 -2.287 8.315 -2.701 1.00 1.36 C ATOM 895 O GLU A 58 -2.190 8.193 -3.923 1.00 2.18 O ATOM 896 CB GLU A 58 -2.993 5.934 -2.386 1.00 0.98 C ATOM 897 CG GLU A 58 -1.572 5.404 -2.307 1.00 1.73 C ATOM 898 CD GLU A 58 -0.918 5.698 -0.965 1.00 2.85 C ATOM 899 OE1 GLU A 58 -0.562 6.854 -0.725 1.00 3.54 O ATOM 900 OE2 GLU A 58 -0.753 4.761 -0.149 1.00 3.43 O ATOM 0 H GLU A 58 -4.875 8.076 -2.737 1.00 1.20 H new ATOM 0 HA GLU A 58 -2.735 7.363 -0.849 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -3.651 5.285 -1.808 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -3.334 5.895 -3.420 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -1.579 4.327 -2.477 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -0.976 5.849 -3.104 1.00 1.73 H new ATOM 907 N ILE A 59 -1.736 9.295 -2.017 1.00 1.30 N ATOM 908 CA ILE A 59 -0.902 10.298 -2.648 1.00 1.88 C ATOM 909 C ILE A 59 0.565 10.134 -2.221 1.00 2.09 C ATOM 910 O ILE A 59 1.478 10.636 -2.880 1.00 2.60 O ATOM 911 CB ILE A 59 -1.392 11.721 -2.283 1.00 2.49 C ATOM 912 CG1 ILE A 59 -2.890 11.861 -2.569 1.00 2.94 C ATOM 913 CG2 ILE A 59 -0.610 12.783 -3.045 1.00 3.01 C ATOM 914 CD1 ILE A 59 -3.262 11.653 -4.022 1.00 3.35 C ATOM 0 H ILE A 59 -1.852 9.420 -1.011 1.00 1.30 H new ATOM 0 HA ILE A 59 -0.973 10.162 -3.727 1.00 1.88 H new ATOM 0 HB ILE A 59 -1.221 11.871 -1.217 1.00 2.49 H new ATOM 0 HG12 ILE A 59 -3.435 11.141 -1.959 1.00 2.94 H new ATOM 0 HG13 ILE A 59 -3.217 12.854 -2.259 1.00 2.94 H new ATOM 0 HG21 ILE A 59 -0.975 13.772 -2.769 1.00 3.01 H new ATOM 0 HG22 ILE A 59 0.448 12.705 -2.796 1.00 3.01 H new ATOM 0 HG23 ILE A 59 -0.742 12.633 -4.117 1.00 3.01 H new ATOM 0 HD11 ILE A 59 -4.339 11.769 -4.142 1.00 3.35 H new ATOM 0 HD12 ILE A 59 -2.747 12.390 -4.638 1.00 3.35 H new ATOM 0 HD13 ILE A 59 -2.968 10.651 -4.333 1.00 3.35 H new ATOM 926 N PHE A 60 0.790 9.404 -1.132 1.00 2.28 N ATOM 927 CA PHE A 60 2.124 9.317 -0.533 1.00 2.66 C ATOM 928 C PHE A 60 2.822 8.002 -0.886 1.00 1.77 C ATOM 929 O PHE A 60 4.002 7.999 -1.249 1.00 2.14 O ATOM 930 CB PHE A 60 2.027 9.473 0.988 1.00 3.63 C ATOM 931 CG PHE A 60 3.359 9.518 1.681 1.00 3.96 C ATOM 932 CD1 PHE A 60 4.181 10.625 1.557 1.00 4.13 C ATOM 933 CD2 PHE A 60 3.788 8.454 2.456 1.00 4.39 C ATOM 934 CE1 PHE A 60 5.408 10.668 2.194 1.00 4.56 C ATOM 935 CE2 PHE A 60 5.011 8.491 3.094 1.00 4.85 C ATOM 936 CZ PHE A 60 5.821 9.599 2.964 1.00 4.87 C ATOM 0 H PHE A 60 0.072 8.866 -0.647 1.00 2.28 H new ATOM 0 HA PHE A 60 2.725 10.128 -0.943 1.00 2.66 H new ATOM 0 HB2 PHE A 60 1.479 10.387 1.215 1.00 3.63 H new ATOM 0 HB3 PHE A 60 1.446 8.644 1.392 1.00 3.63 H new ATOM 0 HD1 PHE A 60 3.861 11.464 0.957 1.00 4.13 H new ATOM 0 HD2 PHE A 60 3.157 7.584 2.563 1.00 4.39 H new ATOM 0 HE1 PHE A 60 6.042 11.536 2.089 1.00 4.56 H new ATOM 0 HE2 PHE A 60 5.333 7.653 3.694 1.00 4.85 H new ATOM 0 HZ PHE A 60 6.778 9.631 3.464 1.00 4.87 H new ATOM 946 N ARG A 61 2.080 6.897 -0.796 1.00 1.34 N ATOM 947 CA ARG A 61 2.598 5.552 -1.073 1.00 1.41 C ATOM 948 C ARG A 61 3.701 5.164 -0.085 1.00 1.27 C ATOM 949 O ARG A 61 3.890 5.811 0.943 1.00 1.80 O ATOM 950 CB ARG A 61 3.126 5.429 -2.513 1.00 2.01 C ATOM 951 CG ARG A 61 2.098 5.715 -3.602 1.00 2.97 C ATOM 952 CD ARG A 61 1.986 7.202 -3.887 1.00 3.85 C ATOM 953 NE ARG A 61 1.103 7.488 -5.016 1.00 4.38 N ATOM 954 CZ ARG A 61 1.407 8.336 -5.998 1.00 5.08 C ATOM 955 NH1 ARG A 61 2.548 9.016 -5.971 1.00 5.37 N ATOM 956 NH2 ARG A 61 0.563 8.518 -6.999 1.00 5.75 N ATOM 0 H ARG A 61 1.096 6.908 -0.527 1.00 1.34 H new ATOM 0 HA ARG A 61 1.760 4.865 -0.953 1.00 1.41 H new ATOM 0 HB2 ARG A 61 3.964 6.115 -2.637 1.00 2.01 H new ATOM 0 HB3 ARG A 61 3.515 4.421 -2.657 1.00 2.01 H new ATOM 0 HG2 ARG A 61 2.378 5.189 -4.515 1.00 2.97 H new ATOM 0 HG3 ARG A 61 1.126 5.328 -3.296 1.00 2.97 H new ATOM 0 HD2 ARG A 61 1.613 7.712 -2.999 1.00 3.85 H new ATOM 0 HD3 ARG A 61 2.977 7.605 -4.093 1.00 3.85 H new ATOM 0 HE ARG A 61 0.202 7.011 -5.054 1.00 4.38 H new ATOM 0 HH11 ARG A 61 3.198 8.891 -5.195 1.00 5.37 H new ATOM 0 HH12 ARG A 61 2.774 9.663 -6.726 1.00 5.37 H new ATOM 0 HH21 ARG A 61 -0.321 8.009 -7.020 1.00 5.75 H new ATOM 0 HH22 ARG A 61 0.796 9.167 -7.751 1.00 5.75 H new ATOM 970 N LEU A 62 4.415 4.090 -0.397 1.00 1.17 N ATOM 971 CA LEU A 62 5.528 3.641 0.431 1.00 1.24 C ATOM 972 C LEU A 62 6.805 4.342 0.026 1.00 1.69 C ATOM 973 O LEU A 62 7.654 4.642 0.862 1.00 2.20 O ATOM 974 CB LEU A 62 5.753 2.139 0.273 1.00 1.13 C ATOM 975 CG LEU A 62 4.665 1.232 0.821 1.00 1.09 C ATOM 976 CD1 LEU A 62 5.019 -0.211 0.508 1.00 1.43 C ATOM 977 CD2 LEU A 62 4.513 1.432 2.319 1.00 1.34 C ATOM 0 H LEU A 62 4.243 3.512 -1.220 1.00 1.17 H new ATOM 0 HA LEU A 62 5.276 3.875 1.465 1.00 1.24 H new ATOM 0 HB2 LEU A 62 5.877 1.922 -0.788 1.00 1.13 H new ATOM 0 HB3 LEU A 62 6.692 1.881 0.763 1.00 1.13 H new ATOM 0 HG LEU A 62 3.713 1.480 0.351 1.00 1.09 H new ATOM 0 HD11 LEU A 62 4.243 -0.869 0.898 1.00 1.43 H new ATOM 0 HD12 LEU A 62 5.096 -0.341 -0.572 1.00 1.43 H new ATOM 0 HD13 LEU A 62 5.973 -0.460 0.972 1.00 1.43 H new ATOM 0 HD21 LEU A 62 3.729 0.775 2.696 1.00 1.34 H new ATOM 0 HD22 LEU A 62 5.454 1.196 2.815 1.00 1.34 H new ATOM 0 HD23 LEU A 62 4.246 2.469 2.522 1.00 1.34 H new ATOM 989 N ASP A 63 6.904 4.608 -1.270 1.00 2.14 N ATOM 990 CA ASP A 63 8.142 5.029 -1.916 1.00 2.67 C ATOM 991 C ASP A 63 8.892 6.083 -1.109 1.00 2.71 C ATOM 992 O ASP A 63 10.018 5.853 -0.674 1.00 2.63 O ATOM 993 CB ASP A 63 7.836 5.575 -3.313 1.00 3.93 C ATOM 994 CG ASP A 63 7.104 4.568 -4.178 1.00 4.69 C ATOM 995 OD1 ASP A 63 5.888 4.380 -3.980 1.00 5.17 O ATOM 996 OD2 ASP A 63 7.751 3.957 -5.056 1.00 5.15 O ATOM 0 H ASP A 63 6.115 4.536 -1.912 1.00 2.14 H new ATOM 0 HA ASP A 63 8.785 4.152 -1.985 1.00 2.67 H new ATOM 0 HB2 ASP A 63 7.234 6.479 -3.223 1.00 3.93 H new ATOM 0 HB3 ASP A 63 8.768 5.860 -3.801 1.00 3.93 H new ATOM 1001 N GLU A 64 8.246 7.220 -0.883 1.00 3.35 N ATOM 1002 CA GLU A 64 8.881 8.355 -0.214 1.00 4.20 C ATOM 1003 C GLU A 64 9.304 8.009 1.210 1.00 4.09 C ATOM 1004 O GLU A 64 10.347 8.468 1.686 1.00 4.67 O ATOM 1005 CB GLU A 64 7.932 9.554 -0.199 1.00 5.28 C ATOM 1006 CG GLU A 64 7.517 10.020 -1.587 1.00 6.15 C ATOM 1007 CD GLU A 64 8.663 10.616 -2.382 1.00 7.13 C ATOM 1008 OE1 GLU A 64 9.830 10.297 -2.077 1.00 7.55 O ATOM 1009 OE2 GLU A 64 8.409 11.407 -3.313 1.00 7.70 O ATOM 0 H GLU A 64 7.276 7.384 -1.154 1.00 3.35 H new ATOM 0 HA GLU A 64 9.780 8.608 -0.776 1.00 4.20 H new ATOM 0 HB2 GLU A 64 7.039 9.293 0.369 1.00 5.28 H new ATOM 0 HB3 GLU A 64 8.413 10.381 0.324 1.00 5.28 H new ATOM 0 HG2 GLU A 64 7.101 9.176 -2.138 1.00 6.15 H new ATOM 0 HG3 GLU A 64 6.724 10.762 -1.493 1.00 6.15 H new ATOM 1016 N ALA A 65 8.507 7.185 1.876 1.00 3.69 N ATOM 1017 CA ALA A 65 8.766 6.804 3.262 1.00 4.33 C ATOM 1018 C ALA A 65 9.997 5.912 3.368 1.00 4.08 C ATOM 1019 O ALA A 65 10.728 5.962 4.357 1.00 4.93 O ATOM 1020 CB ALA A 65 7.554 6.102 3.857 1.00 4.55 C ATOM 0 H ALA A 65 7.668 6.763 1.477 1.00 3.69 H new ATOM 0 HA ALA A 65 8.958 7.715 3.828 1.00 4.33 H new ATOM 0 HB1 ALA A 65 7.765 5.825 4.890 1.00 4.55 H new ATOM 0 HB2 ALA A 65 6.695 6.772 3.829 1.00 4.55 H new ATOM 0 HB3 ALA A 65 7.333 5.205 3.279 1.00 4.55 H new ATOM 1026 N LEU A 66 10.223 5.104 2.341 1.00 3.17 N ATOM 1027 CA LEU A 66 11.342 4.172 2.325 1.00 3.35 C ATOM 1028 C LEU A 66 12.582 4.815 1.719 1.00 3.30 C ATOM 1029 O LEU A 66 13.611 4.159 1.546 1.00 3.74 O ATOM 1030 CB LEU A 66 10.975 2.907 1.541 1.00 3.25 C ATOM 1031 CG LEU A 66 10.157 1.859 2.308 1.00 3.66 C ATOM 1032 CD1 LEU A 66 8.771 2.383 2.652 1.00 3.83 C ATOM 1033 CD2 LEU A 66 10.051 0.573 1.500 1.00 4.64 C ATOM 0 H LEU A 66 9.642 5.076 1.503 1.00 3.17 H new ATOM 0 HA LEU A 66 11.564 3.900 3.357 1.00 3.35 H new ATOM 0 HB2 LEU A 66 10.413 3.202 0.655 1.00 3.25 H new ATOM 0 HB3 LEU A 66 11.895 2.438 1.193 1.00 3.25 H new ATOM 0 HG LEU A 66 10.677 1.647 3.242 1.00 3.66 H new ATOM 0 HD11 LEU A 66 8.217 1.617 3.195 1.00 3.83 H new ATOM 0 HD12 LEU A 66 8.863 3.274 3.274 1.00 3.83 H new ATOM 0 HD13 LEU A 66 8.239 2.634 1.734 1.00 3.83 H new ATOM 0 HD21 LEU A 66 9.468 -0.160 2.058 1.00 4.64 H new ATOM 0 HD22 LEU A 66 9.560 0.780 0.549 1.00 4.64 H new ATOM 0 HD23 LEU A 66 11.049 0.177 1.314 1.00 4.64 H new ATOM 1045 N ARG A 67 12.483 6.091 1.376 1.00 3.19 N ATOM 1046 CA ARG A 67 13.616 6.808 0.808 1.00 3.63 C ATOM 1047 C ARG A 67 14.211 7.768 1.826 1.00 4.12 C ATOM 1048 O ARG A 67 15.284 7.521 2.376 1.00 4.43 O ATOM 1049 CB ARG A 67 13.202 7.571 -0.454 1.00 4.11 C ATOM 1050 CG ARG A 67 12.736 6.681 -1.600 1.00 4.44 C ATOM 1051 CD ARG A 67 13.853 5.798 -2.143 1.00 5.08 C ATOM 1052 NE ARG A 67 14.263 4.758 -1.198 1.00 5.64 N ATOM 1053 CZ ARG A 67 15.163 3.818 -1.471 1.00 6.40 C ATOM 1054 NH1 ARG A 67 15.733 3.761 -2.671 1.00 6.70 N ATOM 1055 NH2 ARG A 67 15.492 2.930 -0.542 1.00 7.17 N ATOM 0 H ARG A 67 11.635 6.649 1.480 1.00 3.19 H new ATOM 0 HA ARG A 67 14.374 6.073 0.536 1.00 3.63 H new ATOM 0 HB2 ARG A 67 12.401 8.264 -0.199 1.00 4.11 H new ATOM 0 HB3 ARG A 67 14.046 8.171 -0.795 1.00 4.11 H new ATOM 0 HG2 ARG A 67 11.914 6.052 -1.257 1.00 4.44 H new ATOM 0 HG3 ARG A 67 12.346 7.304 -2.405 1.00 4.44 H new ATOM 0 HD2 ARG A 67 13.522 5.330 -3.070 1.00 5.08 H new ATOM 0 HD3 ARG A 67 14.714 6.419 -2.389 1.00 5.08 H new ATOM 0 HE ARG A 67 13.832 4.754 -0.274 1.00 5.64 H new ATOM 0 HH11 ARG A 67 15.481 4.441 -3.388 1.00 6.70 H new ATOM 0 HH12 ARG A 67 16.423 3.038 -2.874 1.00 6.70 H new ATOM 0 HH21 ARG A 67 15.055 2.969 0.379 1.00 7.17 H new ATOM 0 HH22 ARG A 67 16.182 2.208 -0.748 1.00 7.17 H new ATOM 1069 N LYS A 68 13.501 8.854 2.084 1.00 4.61 N ATOM 1070 CA LYS A 68 13.973 9.873 3.005 1.00 5.54 C ATOM 1071 C LYS A 68 12.828 10.443 3.831 1.00 6.19 C ATOM 1072 O LYS A 68 12.101 11.334 3.390 1.00 6.89 O ATOM 1073 CB LYS A 68 14.727 10.995 2.267 1.00 6.22 C ATOM 1074 CG LYS A 68 14.468 11.078 0.761 1.00 6.79 C ATOM 1075 CD LYS A 68 13.060 11.553 0.428 1.00 7.40 C ATOM 1076 CE LYS A 68 12.880 11.704 -1.075 1.00 8.12 C ATOM 1077 NZ LYS A 68 11.526 12.197 -1.436 1.00 8.70 N ATOM 0 H LYS A 68 12.592 9.052 1.666 1.00 4.61 H new ATOM 0 HA LYS A 68 14.675 9.393 3.687 1.00 5.54 H new ATOM 0 HB2 LYS A 68 14.456 11.950 2.718 1.00 6.22 H new ATOM 0 HB3 LYS A 68 15.796 10.858 2.428 1.00 6.22 H new ATOM 0 HG2 LYS A 68 15.191 11.757 0.310 1.00 6.79 H new ATOM 0 HG3 LYS A 68 14.630 10.097 0.315 1.00 6.79 H new ATOM 0 HD2 LYS A 68 12.331 10.842 0.816 1.00 7.40 H new ATOM 0 HD3 LYS A 68 12.868 12.507 0.919 1.00 7.40 H new ATOM 0 HE2 LYS A 68 13.630 12.395 -1.461 1.00 8.12 H new ATOM 0 HE3 LYS A 68 13.054 10.742 -1.558 1.00 8.12 H new ATOM 0 HZ1 LYS A 68 11.612 13.062 -2.006 1.00 8.70 H new ATOM 0 HZ2 LYS A 68 11.026 11.469 -1.985 1.00 8.70 H new ATOM 0 HZ3 LYS A 68 10.990 12.405 -0.569 1.00 8.70 H new ATOM 1091 N GLY A 69 12.660 9.897 5.019 1.00 6.27 N ATOM 1092 CA GLY A 69 11.657 10.391 5.934 1.00 7.16 C ATOM 1093 C GLY A 69 12.222 10.573 7.325 1.00 7.88 C ATOM 1094 O GLY A 69 11.807 11.474 8.055 1.00 8.36 O ATOM 0 H GLY A 69 13.206 9.111 5.371 1.00 6.27 H new ATOM 0 HA2 GLY A 69 11.267 11.342 5.571 1.00 7.16 H new ATOM 0 HA3 GLY A 69 10.819 9.695 5.968 1.00 7.16 H new ATOM 1098 N HIS A 70 13.190 9.719 7.670 1.00 8.24 N ATOM 1099 CA HIS A 70 13.856 9.756 8.970 1.00 9.17 C ATOM 1100 C HIS A 70 12.900 9.376 10.098 1.00 9.75 C ATOM 1101 O HIS A 70 12.169 10.213 10.623 1.00 10.12 O ATOM 1102 CB HIS A 70 14.487 11.134 9.236 1.00 9.68 C ATOM 1103 CG HIS A 70 14.969 11.331 10.647 1.00 10.59 C ATOM 1104 ND1 HIS A 70 14.296 12.104 11.568 1.00 11.32 N ATOM 1105 CD2 HIS A 70 16.050 10.836 11.298 1.00 11.07 C ATOM 1106 CE1 HIS A 70 14.938 12.079 12.716 1.00 12.15 C ATOM 1107 NE2 HIS A 70 16.006 11.314 12.584 1.00 12.03 N ATOM 0 H HIS A 70 13.533 8.982 7.053 1.00 8.24 H new ATOM 0 HA HIS A 70 14.656 9.016 8.944 1.00 9.17 H new ATOM 0 HB2 HIS A 70 15.326 11.274 8.555 1.00 9.68 H new ATOM 0 HB3 HIS A 70 13.755 11.907 9.003 1.00 9.68 H new ATOM 0 HD2 HIS A 70 16.806 10.186 10.882 1.00 11.07 H new ATOM 0 HE1 HIS A 70 14.641 12.597 13.616 1.00 12.15 H new ATOM 0 HE2 HIS A 70 16.686 11.112 13.317 1.00 12.03 H new ATOM 1116 N SER A 71 12.895 8.102 10.440 1.00 10.05 N ATOM 1117 CA SER A 71 12.203 7.638 11.626 1.00 10.85 C ATOM 1118 C SER A 71 13.188 7.549 12.787 1.00 11.48 C ATOM 1119 O SER A 71 13.196 8.389 13.685 1.00 11.80 O ATOM 1120 CB SER A 71 11.550 6.286 11.344 1.00 11.01 C ATOM 1121 OG SER A 71 12.351 5.516 10.454 1.00 10.84 O ATOM 0 H SER A 71 13.365 7.367 9.911 1.00 10.05 H new ATOM 0 HA SER A 71 11.417 8.342 11.899 1.00 10.85 H new ATOM 0 HB2 SER A 71 11.410 5.742 12.278 1.00 11.01 H new ATOM 0 HB3 SER A 71 10.561 6.437 10.912 1.00 11.01 H new ATOM 0 HG SER A 71 12.752 4.766 10.941 1.00 10.84 H new ATOM 1127 N GLU A 72 14.030 6.534 12.740 1.00 11.84 N ATOM 1128 CA GLU A 72 15.117 6.376 13.694 1.00 12.61 C ATOM 1129 C GLU A 72 16.447 6.325 12.949 1.00 13.32 C ATOM 1130 O GLU A 72 17.480 6.775 13.443 1.00 13.68 O ATOM 1131 CB GLU A 72 14.914 5.114 14.548 1.00 12.94 C ATOM 1132 CG GLU A 72 14.027 4.049 13.906 1.00 13.04 C ATOM 1133 CD GLU A 72 14.574 3.522 12.594 1.00 13.23 C ATOM 1134 OE1 GLU A 72 14.285 4.128 11.538 1.00 13.28 O ATOM 1135 OE2 GLU A 72 15.306 2.514 12.613 1.00 13.49 O ATOM 0 H GLU A 72 13.982 5.794 12.040 1.00 11.84 H new ATOM 0 HA GLU A 72 15.125 7.232 14.369 1.00 12.61 H new ATOM 0 HB2 GLU A 72 15.889 4.676 14.763 1.00 12.94 H new ATOM 0 HB3 GLU A 72 14.478 5.404 15.504 1.00 12.94 H new ATOM 0 HG2 GLU A 72 13.908 3.218 14.602 1.00 13.04 H new ATOM 0 HG3 GLU A 72 13.035 4.467 13.736 1.00 13.04 H new ATOM 1142 N GLY A 73 16.393 5.777 11.748 1.00 13.69 N ATOM 1143 CA GLY A 73 17.538 5.741 10.871 1.00 14.50 C ATOM 1144 C GLY A 73 17.102 5.552 9.438 1.00 14.82 C ATOM 1145 O GLY A 73 17.718 6.078 8.514 1.00 15.25 O ATOM 0 H GLY A 73 15.554 5.347 11.359 1.00 13.69 H new ATOM 0 HA2 GLY A 73 18.105 6.667 10.965 1.00 14.50 H new ATOM 0 HA3 GLY A 73 18.203 4.929 11.165 1.00 14.50 H new ATOM 1149 N GLY A 74 16.021 4.804 9.258 1.00 14.76 N ATOM 1150 CA GLY A 74 15.463 4.599 7.938 1.00 15.22 C ATOM 1151 C GLY A 74 15.124 3.147 7.693 1.00 15.46 C ATOM 1152 O GLY A 74 15.863 2.274 8.197 1.00 15.68 O ATOM 1153 OXT GLY A 74 14.111 2.871 7.024 1.00 15.58 O ATOM 0 H GLY A 74 15.518 4.333 10.010 1.00 14.76 H new ATOM 0 HA2 GLY A 74 14.565 5.206 7.824 1.00 15.22 H new ATOM 0 HA3 GLY A 74 16.175 4.938 7.185 1.00 15.22 H new TER 1157 GLY A 74 HETATM 1158 CU CU1 A 75 -2.151 -0.069 -5.784 1.00 0.42 CU