USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 490 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 26 MET CE :methyl -131:sc= -1.3 (180deg=-5.09!) USER MOD Set 1.2: A 28 MET CE :methyl -170:sc= -5.47! (180deg=-5.76!) USER MOD Set 1.3: A 44 MET CE :methyl 143:sc= -0.113 (180deg=-0.7) USER MOD Set 2.1: A 16 SER OG : rot 99:sc= 1.28 USER MOD Set 2.2: A 36 MET CE :methyl -160:sc= -2.25 (180deg=-3.75!) USER MOD Set 3.1: A 3 MET CE :methyl -124:sc= -4.65! (180deg=-8!) USER MOD Set 3.2: A 9 THR OG1 : rot 160:sc= -0.644 USER MOD Set 3.3: A 19 HIS : no HD1:sc= -0.476 K(o=-5.8,f=-8.3) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0467 K(o=-0.047,f=-1.4!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.428 K(o=-0.43,f=-3!) USER MOD Single : A 17 LYS NZ :NH3+ -148:sc= 0.856 (180deg=-0.415!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -165:sc= -0.115 (180deg=-1.05!) USER MOD Single : A 30 ASN : amide:sc= -0.918 K(o=-0.92,f=-13!) USER MOD Single : A 31 LYS NZ :NH3+ -175:sc= 1.15 (180deg=1.12) USER MOD Single : A 34 LYS NZ :NH3+ -118:sc= -0.113 (180deg=-0.38) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -1.24! K(o=-1.2!,f=-0.031) USER MOD Single : A 38 MET CE :methyl -157:sc= -0.322 (180deg=-0.967) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 133:sc= 0.334 USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.711 USER MOD Single : A 51 LYS NZ :NH3+ 168:sc= 1.3 (180deg=0.828) USER MOD Single : A 54 MET CE :methyl 148:sc= -9.19! (180deg=-11.9!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= 0.752 K(o=0.75,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 7.248 -2.895 6.998 1.00 1.46 N ATOM 20 CA ASP A 2 6.873 -3.404 8.300 1.00 1.49 C ATOM 21 C ASP A 2 5.361 -3.433 8.442 1.00 1.38 C ATOM 22 O ASP A 2 4.643 -2.729 7.730 1.00 2.02 O ATOM 23 CB ASP A 2 7.478 -2.538 9.401 1.00 1.67 C ATOM 24 CG ASP A 2 6.781 -1.198 9.540 1.00 2.47 C ATOM 25 OD1 ASP A 2 5.789 -1.113 10.298 1.00 3.19 O ATOM 26 OD2 ASP A 2 7.231 -0.230 8.889 1.00 2.86 O ATOM 0 HA ASP A 2 7.257 -4.420 8.395 1.00 1.49 H new ATOM 0 HB2 ASP A 2 7.423 -3.072 10.350 1.00 1.67 H new ATOM 0 HB3 ASP A 2 8.534 -2.373 9.189 1.00 1.67 H new ATOM 31 N MET A 3 4.887 -4.251 9.361 1.00 1.15 N ATOM 32 CA MET A 3 3.467 -4.360 9.618 1.00 1.05 C ATOM 33 C MET A 3 3.152 -3.806 11.002 1.00 1.07 C ATOM 34 O MET A 3 2.172 -4.192 11.641 1.00 1.14 O ATOM 35 CB MET A 3 3.017 -5.815 9.511 1.00 1.24 C ATOM 36 CG MET A 3 3.464 -6.506 8.231 1.00 1.36 C ATOM 37 SD MET A 3 3.018 -5.605 6.726 1.00 1.67 S ATOM 38 CE MET A 3 1.258 -5.374 6.947 1.00 2.13 C ATOM 0 H MET A 3 5.469 -4.852 9.944 1.00 1.15 H new ATOM 0 HA MET A 3 2.925 -3.779 8.872 1.00 1.05 H new ATOM 0 HB2 MET A 3 3.405 -6.369 10.366 1.00 1.24 H new ATOM 0 HB3 MET A 3 1.929 -5.854 9.573 1.00 1.24 H new ATOM 0 HG2 MET A 3 4.546 -6.638 8.258 1.00 1.36 H new ATOM 0 HG3 MET A 3 3.022 -7.502 8.192 1.00 1.36 H new ATOM 0 HE1 MET A 3 0.726 -5.789 6.091 1.00 2.13 H new ATOM 0 HE2 MET A 3 0.936 -5.883 7.856 1.00 2.13 H new ATOM 0 HE3 MET A 3 1.038 -4.310 7.030 1.00 2.13 H new ATOM 48 N SER A 4 3.983 -2.882 11.447 1.00 1.15 N ATOM 49 CA SER A 4 3.804 -2.250 12.739 1.00 1.28 C ATOM 50 C SER A 4 3.033 -0.948 12.561 1.00 1.07 C ATOM 51 O SER A 4 2.195 -0.584 13.387 1.00 1.18 O ATOM 52 CB SER A 4 5.170 -1.985 13.379 1.00 1.60 C ATOM 53 OG SER A 4 5.047 -1.543 14.720 1.00 2.47 O ATOM 0 H SER A 4 4.795 -2.551 10.927 1.00 1.15 H new ATOM 0 HA SER A 4 3.237 -2.909 13.397 1.00 1.28 H new ATOM 0 HB2 SER A 4 5.768 -2.896 13.350 1.00 1.60 H new ATOM 0 HB3 SER A 4 5.705 -1.235 12.797 1.00 1.60 H new ATOM 0 HG SER A 4 5.938 -1.386 15.096 1.00 2.47 H new ATOM 59 N ASN A 5 3.309 -0.258 11.461 1.00 0.92 N ATOM 60 CA ASN A 5 2.660 1.019 11.178 1.00 0.84 C ATOM 61 C ASN A 5 1.354 0.832 10.408 1.00 0.63 C ATOM 62 O ASN A 5 0.598 1.783 10.209 1.00 0.61 O ATOM 63 CB ASN A 5 3.602 1.940 10.399 1.00 1.04 C ATOM 64 CG ASN A 5 4.707 2.504 11.274 1.00 1.37 C ATOM 65 OD1 ASN A 5 4.521 2.691 12.477 1.00 1.95 O ATOM 66 ND2 ASN A 5 5.862 2.781 10.686 1.00 1.83 N ATOM 0 H ASN A 5 3.976 -0.559 10.751 1.00 0.92 H new ATOM 0 HA ASN A 5 2.420 1.481 12.136 1.00 0.84 H new ATOM 0 HB2 ASN A 5 4.044 1.387 9.570 1.00 1.04 H new ATOM 0 HB3 ASN A 5 3.029 2.760 9.966 1.00 1.04 H new ATOM 0 HD21 ASN A 5 6.634 3.162 11.233 1.00 1.83 H new ATOM 0 HD22 ASN A 5 5.979 2.613 9.687 1.00 1.83 H new ATOM 73 N VAL A 6 1.091 -0.397 9.990 1.00 0.58 N ATOM 74 CA VAL A 6 -0.121 -0.715 9.239 1.00 0.45 C ATOM 75 C VAL A 6 -1.304 -0.926 10.189 1.00 0.46 C ATOM 76 O VAL A 6 -1.123 -1.344 11.336 1.00 0.57 O ATOM 77 CB VAL A 6 0.081 -1.988 8.382 1.00 0.47 C ATOM 78 CG1 VAL A 6 0.294 -3.187 9.273 1.00 1.05 C ATOM 79 CG2 VAL A 6 -1.089 -2.216 7.442 1.00 1.12 C ATOM 0 H VAL A 6 1.702 -1.196 10.158 1.00 0.58 H new ATOM 0 HA VAL A 6 -0.334 0.127 8.581 1.00 0.45 H new ATOM 0 HB VAL A 6 0.970 -1.845 7.768 1.00 0.47 H new ATOM 0 HG11 VAL A 6 0.435 -4.076 8.659 1.00 1.05 H new ATOM 0 HG12 VAL A 6 1.178 -3.029 9.891 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -0.577 -3.323 9.914 1.00 1.05 H new ATOM 0 HG21 VAL A 6 -0.914 -3.118 6.855 1.00 1.12 H new ATOM 0 HG22 VAL A 6 -2.004 -2.332 8.022 1.00 1.12 H new ATOM 0 HG23 VAL A 6 -1.190 -1.362 6.773 1.00 1.12 H new ATOM 89 N VAL A 7 -2.509 -0.629 9.719 1.00 0.41 N ATOM 90 CA VAL A 7 -3.709 -0.866 10.508 1.00 0.48 C ATOM 91 C VAL A 7 -4.671 -1.793 9.760 1.00 0.44 C ATOM 92 O VAL A 7 -5.425 -2.548 10.373 1.00 0.58 O ATOM 93 CB VAL A 7 -4.421 0.460 10.882 1.00 0.58 C ATOM 94 CG1 VAL A 7 -4.886 1.204 9.641 1.00 1.33 C ATOM 95 CG2 VAL A 7 -5.591 0.208 11.825 1.00 1.12 C ATOM 0 H VAL A 7 -2.680 -0.225 8.798 1.00 0.41 H new ATOM 0 HA VAL A 7 -3.400 -1.350 11.435 1.00 0.48 H new ATOM 0 HB VAL A 7 -3.695 1.087 11.400 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -5.381 2.129 9.936 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.026 1.437 9.013 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -5.585 0.580 9.083 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -6.071 1.155 12.070 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -6.313 -0.450 11.341 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -5.227 -0.261 12.739 1.00 1.12 H new ATOM 105 N LYS A 8 -4.629 -1.746 8.433 1.00 0.35 N ATOM 106 CA LYS A 8 -5.498 -2.576 7.613 1.00 0.40 C ATOM 107 C LYS A 8 -4.766 -3.034 6.367 1.00 0.32 C ATOM 108 O LYS A 8 -4.158 -2.235 5.668 1.00 0.39 O ATOM 109 CB LYS A 8 -6.756 -1.804 7.207 1.00 0.57 C ATOM 110 CG LYS A 8 -7.842 -2.666 6.587 1.00 0.84 C ATOM 111 CD LYS A 8 -8.484 -3.586 7.612 1.00 0.84 C ATOM 112 CE LYS A 8 -9.728 -4.259 7.054 1.00 1.38 C ATOM 113 NZ LYS A 8 -10.414 -5.087 8.079 1.00 1.76 N ATOM 0 H LYS A 8 -4.001 -1.141 7.904 1.00 0.35 H new ATOM 0 HA LYS A 8 -5.789 -3.446 8.202 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -7.162 -1.305 8.087 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -6.477 -1.024 6.498 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -8.605 -2.026 6.144 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -7.417 -3.262 5.779 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -7.766 -4.345 7.921 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -8.746 -3.014 8.502 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -10.415 -3.500 6.680 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -9.453 -4.885 6.205 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -11.257 -5.529 7.661 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -9.767 -5.827 8.417 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -10.699 -4.485 8.878 1.00 1.76 H new ATOM 127 N THR A 9 -4.820 -4.317 6.095 1.00 0.33 N ATOM 128 CA THR A 9 -4.196 -4.863 4.908 1.00 0.29 C ATOM 129 C THR A 9 -5.195 -5.690 4.109 1.00 0.32 C ATOM 130 O THR A 9 -5.793 -6.634 4.628 1.00 0.47 O ATOM 131 CB THR A 9 -2.977 -5.727 5.269 1.00 0.33 C ATOM 132 OG1 THR A 9 -2.017 -4.940 5.984 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.330 -6.306 4.023 1.00 0.36 C ATOM 0 H THR A 9 -5.291 -5.006 6.681 1.00 0.33 H new ATOM 0 HA THR A 9 -3.858 -4.025 4.298 1.00 0.29 H new ATOM 0 HB THR A 9 -3.319 -6.550 5.896 1.00 0.33 H new ATOM 0 HG1 THR A 9 -1.415 -5.531 6.482 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.470 -6.913 4.308 1.00 0.36 H new ATOM 0 HG22 THR A 9 -3.052 -6.927 3.493 1.00 0.36 H new ATOM 0 HG23 THR A 9 -2.002 -5.495 3.373 1.00 0.36 H new ATOM 141 N TYR A 10 -5.381 -5.323 2.852 1.00 0.26 N ATOM 142 CA TYR A 10 -6.306 -6.032 1.986 1.00 0.28 C ATOM 143 C TYR A 10 -5.549 -7.000 1.090 1.00 0.26 C ATOM 144 O TYR A 10 -4.452 -6.691 0.613 1.00 0.31 O ATOM 145 CB TYR A 10 -7.093 -5.060 1.106 1.00 0.32 C ATOM 146 CG TYR A 10 -7.658 -3.865 1.837 1.00 0.31 C ATOM 147 CD1 TYR A 10 -8.713 -3.995 2.729 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.127 -2.603 1.627 1.00 0.36 C ATOM 149 CE1 TYR A 10 -9.221 -2.891 3.392 1.00 0.42 C ATOM 150 CE2 TYR A 10 -7.623 -1.499 2.280 1.00 0.35 C ATOM 151 CZ TYR A 10 -8.670 -1.646 3.164 1.00 0.34 C ATOM 152 OH TYR A 10 -9.172 -0.544 3.818 1.00 0.35 O ATOM 0 H TYR A 10 -4.903 -4.538 2.409 1.00 0.26 H new ATOM 0 HA TYR A 10 -7.001 -6.579 2.623 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.442 -4.706 0.307 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -7.913 -5.601 0.633 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -9.143 -4.969 2.908 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.306 -2.483 0.936 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -10.043 -3.003 4.083 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.195 -0.524 2.101 1.00 0.35 H new ATOM 0 HH TYR A 10 -8.672 0.254 3.546 1.00 0.35 H new ATOM 162 N ASP A 11 -6.130 -8.165 0.862 1.00 0.29 N ATOM 163 CA ASP A 11 -5.562 -9.124 -0.068 1.00 0.31 C ATOM 164 C ASP A 11 -6.129 -8.889 -1.454 1.00 0.29 C ATOM 165 O ASP A 11 -7.344 -8.867 -1.647 1.00 0.33 O ATOM 166 CB ASP A 11 -5.828 -10.562 0.381 1.00 0.41 C ATOM 167 CG ASP A 11 -4.865 -11.010 1.459 1.00 1.11 C ATOM 168 OD1 ASP A 11 -3.757 -11.474 1.114 1.00 1.55 O ATOM 169 OD2 ASP A 11 -5.199 -10.898 2.654 1.00 1.75 O ATOM 0 H ASP A 11 -6.995 -8.469 1.309 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.482 -8.981 -0.091 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -6.850 -10.642 0.752 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -5.747 -11.230 -0.477 1.00 0.41 H new ATOM 174 N LEU A 12 -5.243 -8.691 -2.411 1.00 0.27 N ATOM 175 CA LEU A 12 -5.647 -8.348 -3.760 1.00 0.28 C ATOM 176 C LEU A 12 -5.821 -9.590 -4.629 1.00 0.31 C ATOM 177 O LEU A 12 -5.094 -10.567 -4.480 1.00 0.35 O ATOM 178 CB LEU A 12 -4.617 -7.406 -4.390 1.00 0.30 C ATOM 179 CG LEU A 12 -4.710 -5.934 -3.961 1.00 0.38 C ATOM 180 CD1 LEU A 12 -6.157 -5.463 -3.948 1.00 0.84 C ATOM 181 CD2 LEU A 12 -4.064 -5.720 -2.606 1.00 0.67 C ATOM 0 H LEU A 12 -4.234 -8.762 -2.278 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.613 -7.846 -3.702 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.620 -7.774 -4.148 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.721 -7.457 -5.474 1.00 0.30 H new ATOM 0 HG LEU A 12 -4.165 -5.338 -4.693 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -6.197 -4.418 -3.641 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -6.582 -5.564 -4.947 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.731 -6.069 -3.247 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -4.144 -4.669 -2.327 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.570 -6.333 -1.861 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -3.013 -6.003 -2.655 1.00 0.67 H new ATOM 193 N GLN A 13 -6.790 -9.532 -5.544 1.00 0.39 N ATOM 194 CA GLN A 13 -7.032 -10.621 -6.497 1.00 0.48 C ATOM 195 C GLN A 13 -5.825 -10.821 -7.405 1.00 0.51 C ATOM 196 O GLN A 13 -5.633 -11.884 -7.991 1.00 0.61 O ATOM 197 CB GLN A 13 -8.251 -10.302 -7.358 1.00 0.66 C ATOM 198 CG GLN A 13 -9.538 -10.141 -6.571 1.00 0.90 C ATOM 199 CD GLN A 13 -10.684 -9.666 -7.438 1.00 0.94 C ATOM 200 OE1 GLN A 13 -10.471 -8.990 -8.446 1.00 1.77 O ATOM 201 NE2 GLN A 13 -11.901 -10.001 -7.053 1.00 1.12 N ATOM 0 H GLN A 13 -7.424 -8.739 -5.647 1.00 0.39 H new ATOM 0 HA GLN A 13 -7.208 -11.534 -5.928 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -8.060 -9.384 -7.914 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -8.383 -11.097 -8.092 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -9.803 -11.094 -6.112 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -9.379 -9.430 -5.760 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -12.033 -10.562 -6.212 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -12.709 -9.699 -7.597 1.00 1.12 H new ATOM 210 N ASP A 14 -5.027 -9.770 -7.515 1.00 0.54 N ATOM 211 CA ASP A 14 -3.821 -9.784 -8.332 1.00 0.71 C ATOM 212 C ASP A 14 -2.732 -10.637 -7.689 1.00 0.68 C ATOM 213 O ASP A 14 -1.785 -11.065 -8.347 1.00 0.90 O ATOM 214 CB ASP A 14 -3.337 -8.348 -8.536 1.00 0.87 C ATOM 215 CG ASP A 14 -1.980 -8.266 -9.205 1.00 1.26 C ATOM 216 OD1 ASP A 14 -1.892 -8.520 -10.423 1.00 1.84 O ATOM 217 OD2 ASP A 14 -0.995 -7.935 -8.510 1.00 1.58 O ATOM 0 H ASP A 14 -5.196 -8.883 -7.041 1.00 0.54 H new ATOM 0 HA ASP A 14 -4.052 -10.228 -9.300 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -4.066 -7.808 -9.140 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -3.290 -7.846 -7.569 1.00 0.87 H new ATOM 222 N GLY A 15 -2.884 -10.902 -6.403 1.00 0.51 N ATOM 223 CA GLY A 15 -1.880 -11.658 -5.689 1.00 0.60 C ATOM 224 C GLY A 15 -0.976 -10.761 -4.877 1.00 0.50 C ATOM 225 O GLY A 15 -0.110 -11.234 -4.143 1.00 0.68 O ATOM 0 H GLY A 15 -3.683 -10.608 -5.841 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -2.367 -12.377 -5.030 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -1.282 -12.230 -6.399 1.00 0.60 H new ATOM 229 N SER A 16 -1.173 -9.461 -5.027 1.00 0.37 N ATOM 230 CA SER A 16 -0.443 -8.480 -4.247 1.00 0.31 C ATOM 231 C SER A 16 -1.180 -8.202 -2.944 1.00 0.23 C ATOM 232 O SER A 16 -2.239 -8.777 -2.683 1.00 0.26 O ATOM 233 CB SER A 16 -0.260 -7.197 -5.049 1.00 0.41 C ATOM 234 OG SER A 16 0.386 -7.462 -6.284 1.00 0.91 O ATOM 0 H SER A 16 -1.839 -9.060 -5.688 1.00 0.37 H new ATOM 0 HA SER A 16 0.544 -8.876 -4.010 1.00 0.31 H new ATOM 0 HB2 SER A 16 -1.231 -6.736 -5.233 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.328 -6.483 -4.472 1.00 0.41 H new ATOM 0 HG SER A 16 -0.283 -7.516 -6.998 1.00 0.91 H new ATOM 240 N LYS A 17 -0.627 -7.322 -2.129 1.00 0.21 N ATOM 241 CA LYS A 17 -1.195 -7.053 -0.826 1.00 0.22 C ATOM 242 C LYS A 17 -0.947 -5.600 -0.454 1.00 0.28 C ATOM 243 O LYS A 17 0.189 -5.135 -0.465 1.00 0.52 O ATOM 244 CB LYS A 17 -0.527 -7.976 0.192 1.00 0.28 C ATOM 245 CG LYS A 17 -1.376 -8.332 1.402 1.00 0.66 C ATOM 246 CD LYS A 17 -0.562 -9.122 2.417 1.00 0.84 C ATOM 247 CE LYS A 17 -1.412 -9.624 3.578 1.00 1.06 C ATOM 248 NZ LYS A 17 -2.239 -10.801 3.206 1.00 1.30 N ATOM 0 H LYS A 17 0.212 -6.785 -2.348 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.270 -7.232 -0.837 1.00 0.22 H new ATOM 0 HB2 LYS A 17 -0.239 -8.898 -0.313 1.00 0.28 H new ATOM 0 HB3 LYS A 17 0.391 -7.502 0.540 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -1.759 -7.422 1.864 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -2.240 -8.917 1.087 1.00 0.66 H new ATOM 0 HD2 LYS A 17 -0.092 -9.971 1.920 1.00 0.84 H new ATOM 0 HD3 LYS A 17 0.241 -8.494 2.803 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -0.763 -9.889 4.413 1.00 1.06 H new ATOM 0 HE3 LYS A 17 -2.063 -8.820 3.923 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -3.129 -10.784 3.744 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 -2.450 -10.769 2.188 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -1.718 -11.674 3.425 1.00 1.30 H new ATOM 262 N VAL A 18 -1.990 -4.885 -0.096 1.00 0.20 N ATOM 263 CA VAL A 18 -1.844 -3.475 0.201 1.00 0.23 C ATOM 264 C VAL A 18 -1.872 -3.260 1.703 1.00 0.21 C ATOM 265 O VAL A 18 -2.821 -3.647 2.384 1.00 0.25 O ATOM 266 CB VAL A 18 -2.930 -2.616 -0.494 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.325 -2.998 -0.043 1.00 0.31 C ATOM 268 CG2 VAL A 18 -2.675 -1.133 -0.263 1.00 0.34 C ATOM 0 H VAL A 18 -2.938 -5.249 -0.004 1.00 0.20 H new ATOM 0 HA VAL A 18 -0.881 -3.149 -0.193 1.00 0.23 H new ATOM 0 HB VAL A 18 -2.868 -2.816 -1.564 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.057 -2.372 -0.554 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.511 -4.045 -0.284 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.412 -2.853 1.034 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -3.450 -0.549 -0.760 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -2.692 -0.923 0.806 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -1.700 -0.864 -0.670 1.00 0.34 H new ATOM 278 N HIS A 19 -0.815 -2.671 2.226 1.00 0.22 N ATOM 279 CA HIS A 19 -0.720 -2.451 3.654 1.00 0.22 C ATOM 280 C HIS A 19 -1.098 -1.013 3.948 1.00 0.23 C ATOM 281 O HIS A 19 -0.300 -0.100 3.761 1.00 0.31 O ATOM 282 CB HIS A 19 0.692 -2.733 4.188 1.00 0.29 C ATOM 283 CG HIS A 19 1.414 -3.862 3.513 1.00 0.28 C ATOM 284 ND1 HIS A 19 0.944 -5.160 3.465 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.584 -3.866 2.846 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.804 -5.910 2.793 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.812 -5.146 2.409 1.00 0.39 N ATOM 0 H HIS A 19 -0.015 -2.338 1.687 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.400 -3.141 4.154 1.00 0.22 H new ATOM 0 HB2 HIS A 19 1.290 -1.827 4.086 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.624 -2.951 5.254 1.00 0.29 H new ATOM 0 HD2 HIS A 19 3.228 -3.014 2.684 1.00 0.32 H new ATOM 0 HE1 HIS A 19 1.700 -6.966 2.593 1.00 0.39 H new ATOM 0 HE2 HIS A 19 3.624 -5.457 1.876 1.00 0.39 H new ATOM 296 N VAL A 20 -2.323 -0.821 4.388 1.00 0.20 N ATOM 297 CA VAL A 20 -2.836 0.504 4.665 1.00 0.27 C ATOM 298 C VAL A 20 -2.509 0.873 6.098 1.00 0.29 C ATOM 299 O VAL A 20 -2.971 0.231 7.045 1.00 0.35 O ATOM 300 CB VAL A 20 -4.357 0.575 4.440 1.00 0.35 C ATOM 301 CG1 VAL A 20 -4.811 2.018 4.343 1.00 0.57 C ATOM 302 CG2 VAL A 20 -4.750 -0.197 3.193 1.00 0.73 C ATOM 0 H VAL A 20 -2.988 -1.574 4.563 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.365 1.209 3.980 1.00 0.27 H new ATOM 0 HB VAL A 20 -4.854 0.116 5.294 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -5.889 2.050 4.184 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -4.565 2.540 5.268 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -4.306 2.503 3.507 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -5.829 -0.135 3.051 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.245 0.230 2.327 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.458 -1.241 3.305 1.00 0.73 H new ATOM 312 N PHE A 21 -1.702 1.896 6.250 1.00 0.34 N ATOM 313 CA PHE A 21 -1.161 2.245 7.540 1.00 0.41 C ATOM 314 C PHE A 21 -2.121 3.148 8.306 1.00 0.50 C ATOM 315 O PHE A 21 -3.130 3.601 7.765 1.00 0.57 O ATOM 316 CB PHE A 21 0.203 2.906 7.360 1.00 0.46 C ATOM 317 CG PHE A 21 1.137 2.113 6.481 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.708 0.923 6.926 1.00 0.46 C ATOM 319 CD2 PHE A 21 1.448 2.559 5.205 1.00 0.45 C ATOM 320 CE1 PHE A 21 2.565 0.204 6.113 1.00 0.50 C ATOM 321 CE2 PHE A 21 2.306 1.842 4.394 1.00 0.49 C ATOM 322 CZ PHE A 21 2.865 0.665 4.849 1.00 0.52 C ATOM 0 H PHE A 21 -1.404 2.505 5.488 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.032 1.338 8.131 1.00 0.41 H new ATOM 0 HB2 PHE A 21 0.065 3.898 6.930 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.664 3.044 8.338 1.00 0.46 H new ATOM 0 HD1 PHE A 21 1.479 0.558 7.916 1.00 0.46 H new ATOM 0 HD2 PHE A 21 1.014 3.478 4.841 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.999 -0.719 6.468 1.00 0.50 H new ATOM 0 HE2 PHE A 21 2.540 2.203 3.403 1.00 0.49 H new ATOM 0 HZ PHE A 21 3.537 0.106 4.215 1.00 0.52 H new ATOM 332 N LYS A 22 -1.784 3.411 9.557 1.00 0.56 N ATOM 333 CA LYS A 22 -2.685 4.073 10.497 1.00 0.69 C ATOM 334 C LYS A 22 -3.073 5.485 10.058 1.00 0.82 C ATOM 335 O LYS A 22 -4.157 5.961 10.391 1.00 1.03 O ATOM 336 CB LYS A 22 -2.030 4.106 11.874 1.00 0.78 C ATOM 337 CG LYS A 22 -1.652 2.725 12.376 1.00 0.90 C ATOM 338 CD LYS A 22 -1.038 2.763 13.762 1.00 1.14 C ATOM 339 CE LYS A 22 -0.518 1.394 14.152 1.00 1.17 C ATOM 340 NZ LYS A 22 -0.074 1.346 15.567 1.00 1.77 N ATOM 0 H LYS A 22 -0.876 3.172 9.955 1.00 0.56 H new ATOM 0 HA LYS A 22 -3.611 3.498 10.530 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -1.137 4.730 11.832 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -2.712 4.573 12.585 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -2.539 2.091 12.391 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -0.947 2.269 11.681 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -0.224 3.488 13.785 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -1.782 3.096 14.486 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -1.300 0.651 13.993 1.00 1.17 H new ATOM 0 HE3 LYS A 22 0.315 1.125 13.502 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 0.274 0.391 15.790 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 0.690 2.036 15.715 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -0.874 1.577 16.190 1.00 1.77 H new ATOM 354 N ASP A 23 -2.200 6.148 9.310 1.00 0.84 N ATOM 355 CA ASP A 23 -2.490 7.497 8.821 1.00 1.06 C ATOM 356 C ASP A 23 -3.619 7.474 7.789 1.00 1.15 C ATOM 357 O ASP A 23 -4.260 8.490 7.519 1.00 1.40 O ATOM 358 CB ASP A 23 -1.235 8.133 8.214 1.00 1.14 C ATOM 359 CG ASP A 23 -1.484 9.538 7.692 1.00 1.26 C ATOM 360 OD1 ASP A 23 -1.508 10.487 8.503 1.00 1.41 O ATOM 361 OD2 ASP A 23 -1.661 9.700 6.468 1.00 1.83 O ATOM 0 H ASP A 23 -1.291 5.780 9.028 1.00 0.84 H new ATOM 0 HA ASP A 23 -2.812 8.099 9.671 1.00 1.06 H new ATOM 0 HB2 ASP A 23 -0.448 8.164 8.967 1.00 1.14 H new ATOM 0 HB3 ASP A 23 -0.873 7.506 7.399 1.00 1.14 H new ATOM 366 N GLY A 24 -3.873 6.302 7.225 1.00 1.05 N ATOM 367 CA GLY A 24 -4.891 6.176 6.203 1.00 1.21 C ATOM 368 C GLY A 24 -4.281 6.033 4.830 1.00 1.09 C ATOM 369 O GLY A 24 -4.983 5.804 3.845 1.00 1.27 O ATOM 0 H GLY A 24 -3.391 5.434 7.458 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -5.517 5.310 6.416 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -5.540 7.051 6.225 1.00 1.21 H new ATOM 373 N LYS A 25 -2.967 6.188 4.765 1.00 0.85 N ATOM 374 CA LYS A 25 -2.237 5.991 3.524 1.00 0.76 C ATOM 375 C LYS A 25 -1.888 4.526 3.369 1.00 0.55 C ATOM 376 O LYS A 25 -1.673 3.826 4.359 1.00 0.49 O ATOM 377 CB LYS A 25 -0.967 6.831 3.493 1.00 0.92 C ATOM 378 CG LYS A 25 -1.214 8.329 3.554 1.00 1.38 C ATOM 379 CD LYS A 25 -1.579 8.899 2.192 1.00 1.95 C ATOM 380 CE LYS A 25 -2.974 9.504 2.171 1.00 2.74 C ATOM 381 NZ LYS A 25 -4.035 8.479 2.330 1.00 3.23 N ATOM 0 H LYS A 25 -2.384 6.450 5.560 1.00 0.85 H new ATOM 0 HA LYS A 25 -2.873 6.308 2.697 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -0.333 6.543 4.332 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -0.414 6.601 2.582 1.00 0.92 H new ATOM 0 HG2 LYS A 25 -2.017 8.536 4.261 1.00 1.38 H new ATOM 0 HG3 LYS A 25 -0.321 8.829 3.930 1.00 1.38 H new ATOM 0 HD2 LYS A 25 -0.851 9.661 1.913 1.00 1.95 H new ATOM 0 HD3 LYS A 25 -1.517 8.110 1.443 1.00 1.95 H new ATOM 0 HE2 LYS A 25 -3.060 10.240 2.970 1.00 2.74 H new ATOM 0 HE3 LYS A 25 -3.123 10.035 1.231 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 -4.953 8.885 2.060 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 -3.824 7.663 1.720 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 -4.072 8.169 3.322 1.00 3.23 H new ATOM 395 N MET A 26 -1.827 4.063 2.137 1.00 0.53 N ATOM 396 CA MET A 26 -1.659 2.642 1.882 1.00 0.43 C ATOM 397 C MET A 26 -0.381 2.366 1.123 1.00 0.50 C ATOM 398 O MET A 26 -0.129 2.956 0.073 1.00 0.90 O ATOM 399 CB MET A 26 -2.847 2.106 1.089 1.00 0.52 C ATOM 400 CG MET A 26 -4.086 2.964 1.230 1.00 0.54 C ATOM 401 SD MET A 26 -5.545 2.240 0.453 1.00 0.84 S ATOM 402 CE MET A 26 -4.955 1.983 -1.214 1.00 1.06 C ATOM 0 H MET A 26 -1.890 4.643 1.300 1.00 0.53 H new ATOM 0 HA MET A 26 -1.603 2.137 2.846 1.00 0.43 H new ATOM 0 HB2 MET A 26 -2.574 2.041 0.036 1.00 0.52 H new ATOM 0 HB3 MET A 26 -3.073 1.093 1.423 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.289 3.126 2.289 1.00 0.54 H new ATOM 0 HG3 MET A 26 -3.895 3.942 0.788 1.00 0.54 H new ATOM 0 HE1 MET A 26 -5.681 2.383 -1.922 1.00 1.06 H new ATOM 0 HE2 MET A 26 -4.001 2.494 -1.345 1.00 1.06 H new ATOM 0 HE3 MET A 26 -4.823 0.916 -1.393 1.00 1.06 H new ATOM 412 N GLY A 27 0.414 1.454 1.645 1.00 0.39 N ATOM 413 CA GLY A 27 1.634 1.082 0.981 1.00 0.45 C ATOM 414 C GLY A 27 1.416 -0.096 0.070 1.00 0.37 C ATOM 415 O GLY A 27 1.075 -1.195 0.524 1.00 0.42 O ATOM 0 H GLY A 27 0.234 0.963 2.521 1.00 0.39 H new ATOM 0 HA2 GLY A 27 2.010 1.927 0.405 1.00 0.45 H new ATOM 0 HA3 GLY A 27 2.395 0.837 1.722 1.00 0.45 H new ATOM 419 N MET A 28 1.579 0.141 -1.212 1.00 0.45 N ATOM 420 CA MET A 28 1.396 -0.891 -2.206 1.00 0.48 C ATOM 421 C MET A 28 2.609 -1.804 -2.245 1.00 0.46 C ATOM 422 O MET A 28 3.726 -1.358 -2.507 1.00 0.57 O ATOM 423 CB MET A 28 1.167 -0.254 -3.570 1.00 0.62 C ATOM 424 CG MET A 28 0.914 -1.241 -4.688 1.00 0.73 C ATOM 425 SD MET A 28 -0.823 -1.684 -4.930 1.00 0.76 S ATOM 426 CE MET A 28 -1.376 -2.155 -3.296 1.00 0.41 C ATOM 0 H MET A 28 1.841 1.050 -1.593 1.00 0.45 H new ATOM 0 HA MET A 28 0.524 -1.489 -1.943 1.00 0.48 H new ATOM 0 HB2 MET A 28 0.317 0.425 -3.502 1.00 0.62 H new ATOM 0 HB3 MET A 28 2.037 0.350 -3.826 1.00 0.62 H new ATOM 0 HG2 MET A 28 1.301 -0.823 -5.617 1.00 0.73 H new ATOM 0 HG3 MET A 28 1.482 -2.150 -4.487 1.00 0.73 H new ATOM 0 HE1 MET A 28 -2.365 -2.609 -3.363 1.00 0.41 H new ATOM 0 HE2 MET A 28 -0.676 -2.872 -2.867 1.00 0.41 H new ATOM 0 HE3 MET A 28 -1.425 -1.271 -2.660 1.00 0.41 H new ATOM 436 N GLU A 29 2.389 -3.076 -1.973 1.00 0.41 N ATOM 437 CA GLU A 29 3.467 -4.039 -1.932 1.00 0.45 C ATOM 438 C GLU A 29 2.912 -5.397 -2.304 1.00 0.50 C ATOM 439 O GLU A 29 1.710 -5.535 -2.547 1.00 0.80 O ATOM 440 CB GLU A 29 4.067 -4.079 -0.523 1.00 0.52 C ATOM 441 CG GLU A 29 5.579 -4.160 -0.494 1.00 0.90 C ATOM 442 CD GLU A 29 6.145 -3.938 0.890 1.00 1.66 C ATOM 443 OE1 GLU A 29 5.566 -4.467 1.865 1.00 2.22 O ATOM 444 OE2 GLU A 29 7.185 -3.251 1.013 1.00 2.06 O ATOM 0 H GLU A 29 1.467 -3.466 -1.776 1.00 0.41 H new ATOM 0 HA GLU A 29 4.251 -3.759 -2.635 1.00 0.45 H new ATOM 0 HB2 GLU A 29 3.752 -3.188 0.019 1.00 0.52 H new ATOM 0 HB3 GLU A 29 3.658 -4.938 0.010 1.00 0.52 H new ATOM 0 HG2 GLU A 29 5.894 -5.137 -0.859 1.00 0.90 H new ATOM 0 HG3 GLU A 29 5.992 -3.417 -1.176 1.00 0.90 H new ATOM 451 N ASN A 30 3.761 -6.389 -2.394 1.00 0.49 N ATOM 452 CA ASN A 30 3.271 -7.738 -2.544 1.00 0.57 C ATOM 453 C ASN A 30 3.143 -8.361 -1.159 1.00 0.57 C ATOM 454 O ASN A 30 3.624 -7.792 -0.178 1.00 0.72 O ATOM 455 CB ASN A 30 4.162 -8.568 -3.484 1.00 0.74 C ATOM 456 CG ASN A 30 5.568 -8.831 -2.959 1.00 0.87 C ATOM 457 OD1 ASN A 30 5.805 -8.919 -1.761 1.00 1.56 O ATOM 458 ND2 ASN A 30 6.517 -8.958 -3.868 1.00 1.08 N ATOM 0 H ASN A 30 4.776 -6.294 -2.367 1.00 0.49 H new ATOM 0 HA ASN A 30 2.289 -7.722 -3.017 1.00 0.57 H new ATOM 0 HB2 ASN A 30 3.675 -9.524 -3.674 1.00 0.74 H new ATOM 0 HB3 ASN A 30 4.237 -8.052 -4.441 1.00 0.74 H new ATOM 0 HD21 ASN A 30 7.479 -9.135 -3.579 1.00 1.08 H new ATOM 0 HD22 ASN A 30 6.288 -8.880 -4.859 1.00 1.08 H new ATOM 465 N LYS A 31 2.485 -9.506 -1.067 1.00 0.60 N ATOM 466 CA LYS A 31 2.229 -10.139 0.236 1.00 0.67 C ATOM 467 C LYS A 31 3.514 -10.538 0.960 1.00 0.81 C ATOM 468 O LYS A 31 3.501 -10.792 2.162 1.00 0.99 O ATOM 469 CB LYS A 31 1.319 -11.363 0.098 1.00 0.82 C ATOM 470 CG LYS A 31 1.936 -12.546 -0.635 1.00 0.89 C ATOM 471 CD LYS A 31 2.104 -12.265 -2.115 1.00 1.58 C ATOM 472 CE LYS A 31 1.842 -13.511 -2.945 1.00 2.00 C ATOM 473 NZ LYS A 31 1.821 -13.221 -4.402 1.00 2.72 N ATOM 0 H LYS A 31 2.117 -10.020 -1.867 1.00 0.60 H new ATOM 0 HA LYS A 31 1.724 -9.383 0.838 1.00 0.67 H new ATOM 0 HB2 LYS A 31 1.020 -11.688 1.094 1.00 0.82 H new ATOM 0 HB3 LYS A 31 0.411 -11.064 -0.426 1.00 0.82 H new ATOM 0 HG2 LYS A 31 2.906 -12.779 -0.197 1.00 0.89 H new ATOM 0 HG3 LYS A 31 1.306 -13.425 -0.501 1.00 0.89 H new ATOM 0 HD2 LYS A 31 1.419 -11.473 -2.417 1.00 1.58 H new ATOM 0 HD3 LYS A 31 3.114 -11.903 -2.307 1.00 1.58 H new ATOM 0 HE2 LYS A 31 2.612 -14.254 -2.735 1.00 2.00 H new ATOM 0 HE3 LYS A 31 0.888 -13.948 -2.650 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 1.556 -14.081 -4.923 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 1.128 -12.470 -4.597 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 2.765 -12.908 -4.707 1.00 2.72 H new ATOM 487 N PHE A 32 4.613 -10.596 0.229 1.00 0.88 N ATOM 488 CA PHE A 32 5.896 -10.950 0.818 1.00 1.15 C ATOM 489 C PHE A 32 6.566 -9.725 1.430 1.00 1.25 C ATOM 490 O PHE A 32 7.486 -9.848 2.241 1.00 1.58 O ATOM 491 CB PHE A 32 6.808 -11.572 -0.233 1.00 1.33 C ATOM 492 CG PHE A 32 6.201 -12.758 -0.913 1.00 1.42 C ATOM 493 CD1 PHE A 32 5.971 -13.929 -0.213 1.00 1.57 C ATOM 494 CD2 PHE A 32 5.855 -12.698 -2.249 1.00 1.55 C ATOM 495 CE1 PHE A 32 5.409 -15.024 -0.838 1.00 1.72 C ATOM 496 CE2 PHE A 32 5.294 -13.788 -2.880 1.00 1.79 C ATOM 497 CZ PHE A 32 5.070 -14.952 -2.173 1.00 1.84 C ATOM 0 H PHE A 32 4.645 -10.403 -0.772 1.00 0.88 H new ATOM 0 HA PHE A 32 5.718 -11.679 1.609 1.00 1.15 H new ATOM 0 HB2 PHE A 32 7.055 -10.819 -0.982 1.00 1.33 H new ATOM 0 HB3 PHE A 32 7.744 -11.871 0.239 1.00 1.33 H new ATOM 0 HD1 PHE A 32 6.234 -13.987 0.833 1.00 1.57 H new ATOM 0 HD2 PHE A 32 6.026 -11.788 -2.805 1.00 1.55 H new ATOM 0 HE1 PHE A 32 5.235 -15.934 -0.283 1.00 1.72 H new ATOM 0 HE2 PHE A 32 5.030 -13.731 -3.926 1.00 1.79 H new ATOM 0 HZ PHE A 32 4.629 -15.806 -2.665 1.00 1.84 H new ATOM 507 N GLY A 33 6.102 -8.545 1.039 1.00 1.02 N ATOM 508 CA GLY A 33 6.667 -7.316 1.547 1.00 1.13 C ATOM 509 C GLY A 33 7.802 -6.812 0.689 1.00 1.18 C ATOM 510 O GLY A 33 8.720 -6.151 1.180 1.00 1.33 O ATOM 0 H GLY A 33 5.339 -8.420 0.374 1.00 1.02 H new ATOM 0 HA2 GLY A 33 5.888 -6.555 1.600 1.00 1.13 H new ATOM 0 HA3 GLY A 33 7.026 -7.476 2.564 1.00 1.13 H new ATOM 514 N LYS A 34 7.754 -7.131 -0.596 1.00 1.09 N ATOM 515 CA LYS A 34 8.733 -6.613 -1.532 1.00 1.16 C ATOM 516 C LYS A 34 8.154 -5.423 -2.266 1.00 1.09 C ATOM 517 O LYS A 34 7.034 -5.486 -2.777 1.00 1.06 O ATOM 518 CB LYS A 34 9.169 -7.676 -2.531 1.00 1.21 C ATOM 519 CG LYS A 34 10.679 -7.829 -2.644 1.00 1.70 C ATOM 520 CD LYS A 34 11.233 -8.819 -1.625 1.00 1.87 C ATOM 521 CE LYS A 34 11.036 -8.359 -0.186 1.00 1.99 C ATOM 522 NZ LYS A 34 11.831 -7.143 0.126 1.00 2.39 N ATOM 0 H LYS A 34 7.051 -7.743 -1.010 1.00 1.09 H new ATOM 0 HA LYS A 34 9.613 -6.306 -0.967 1.00 1.16 H new ATOM 0 HB2 LYS A 34 8.737 -8.634 -2.241 1.00 1.21 H new ATOM 0 HB3 LYS A 34 8.764 -7.428 -3.512 1.00 1.21 H new ATOM 0 HG2 LYS A 34 10.935 -8.163 -3.650 1.00 1.70 H new ATOM 0 HG3 LYS A 34 11.153 -6.858 -2.500 1.00 1.70 H new ATOM 0 HD2 LYS A 34 10.747 -9.785 -1.762 1.00 1.87 H new ATOM 0 HD3 LYS A 34 12.297 -8.968 -1.811 1.00 1.87 H new ATOM 0 HE2 LYS A 34 9.979 -8.155 -0.012 1.00 1.99 H new ATOM 0 HE3 LYS A 34 11.321 -9.162 0.493 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 12.515 -7.359 0.879 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 12.340 -6.833 -0.726 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 11.195 -6.384 0.444 1.00 2.39 H new ATOM 536 N SER A 35 8.931 -4.356 -2.311 1.00 1.24 N ATOM 537 CA SER A 35 8.481 -3.077 -2.847 1.00 1.24 C ATOM 538 C SER A 35 7.932 -3.239 -4.260 1.00 1.03 C ATOM 539 O SER A 35 8.653 -3.630 -5.186 1.00 1.11 O ATOM 540 CB SER A 35 9.622 -2.057 -2.828 1.00 1.52 C ATOM 541 OG SER A 35 9.159 -0.752 -3.153 1.00 2.05 O ATOM 0 H SER A 35 9.895 -4.348 -1.977 1.00 1.24 H new ATOM 0 HA SER A 35 7.675 -2.709 -2.212 1.00 1.24 H new ATOM 0 HB2 SER A 35 10.084 -2.045 -1.841 1.00 1.52 H new ATOM 0 HB3 SER A 35 10.393 -2.358 -3.538 1.00 1.52 H new ATOM 0 HG SER A 35 9.910 -0.123 -3.131 1.00 2.05 H new ATOM 547 N MET A 36 6.650 -2.956 -4.407 1.00 0.86 N ATOM 548 CA MET A 36 5.972 -3.085 -5.678 1.00 0.70 C ATOM 549 C MET A 36 5.293 -1.767 -6.020 1.00 0.69 C ATOM 550 O MET A 36 4.378 -1.316 -5.334 1.00 0.94 O ATOM 551 CB MET A 36 4.967 -4.240 -5.610 1.00 0.58 C ATOM 552 CG MET A 36 4.227 -4.503 -6.907 1.00 0.87 C ATOM 553 SD MET A 36 2.592 -3.744 -6.946 1.00 0.90 S ATOM 554 CE MET A 36 1.839 -4.528 -5.519 1.00 0.45 C ATOM 0 H MET A 36 6.053 -2.631 -3.647 1.00 0.86 H new ATOM 0 HA MET A 36 6.688 -3.313 -6.468 1.00 0.70 H new ATOM 0 HB2 MET A 36 5.494 -5.148 -5.316 1.00 0.58 H new ATOM 0 HB3 MET A 36 4.239 -4.027 -4.827 1.00 0.58 H new ATOM 0 HG2 MET A 36 4.818 -4.124 -7.740 1.00 0.87 H new ATOM 0 HG3 MET A 36 4.127 -5.579 -7.051 1.00 0.87 H new ATOM 0 HE1 MET A 36 0.754 -4.458 -5.596 1.00 0.45 H new ATOM 0 HE2 MET A 36 2.133 -5.577 -5.483 1.00 0.45 H new ATOM 0 HE3 MET A 36 2.172 -4.026 -4.610 1.00 0.45 H new ATOM 564 N ASN A 37 5.761 -1.163 -7.092 1.00 0.61 N ATOM 565 CA ASN A 37 5.371 0.190 -7.459 1.00 0.63 C ATOM 566 C ASN A 37 4.149 0.187 -8.365 1.00 0.51 C ATOM 567 O ASN A 37 4.024 -0.649 -9.263 1.00 0.64 O ATOM 568 CB ASN A 37 6.550 0.879 -8.150 1.00 0.87 C ATOM 569 CG ASN A 37 7.209 -0.031 -9.172 1.00 1.13 C ATOM 570 OD1 ASN A 37 6.884 0.005 -10.360 1.00 1.92 O ATOM 571 ND2 ASN A 37 8.140 -0.858 -8.707 1.00 1.15 N ATOM 0 H ASN A 37 6.424 -1.593 -7.737 1.00 0.61 H new ATOM 0 HA ASN A 37 5.104 0.738 -6.555 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.204 1.788 -8.641 1.00 0.87 H new ATOM 0 HB3 ASN A 37 7.285 1.180 -7.403 1.00 0.87 H new ATOM 0 HD21 ASN A 37 8.617 -1.497 -9.342 1.00 1.15 H new ATOM 0 HD22 ASN A 37 8.377 -0.853 -7.715 1.00 1.15 H new ATOM 578 N MET A 38 3.242 1.119 -8.117 1.00 0.50 N ATOM 579 CA MET A 38 2.022 1.222 -8.897 1.00 0.52 C ATOM 580 C MET A 38 1.662 2.678 -9.162 1.00 0.58 C ATOM 581 O MET A 38 1.631 3.496 -8.242 1.00 0.63 O ATOM 582 CB MET A 38 0.862 0.519 -8.187 1.00 0.54 C ATOM 583 CG MET A 38 -0.487 0.893 -8.766 1.00 0.74 C ATOM 584 SD MET A 38 -1.846 -0.133 -8.175 1.00 0.73 S ATOM 585 CE MET A 38 -1.318 -1.772 -8.673 1.00 0.76 C ATOM 0 H MET A 38 3.330 1.817 -7.378 1.00 0.50 H new ATOM 0 HA MET A 38 2.200 0.730 -9.853 1.00 0.52 H new ATOM 0 HB2 MET A 38 0.997 -0.560 -8.258 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.882 0.773 -7.127 1.00 0.54 H new ATOM 0 HG2 MET A 38 -0.699 1.934 -8.524 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.437 0.822 -9.853 1.00 0.74 H new ATOM 0 HE1 MET A 38 -2.187 -2.425 -8.753 1.00 0.76 H new ATOM 0 HE2 MET A 38 -0.816 -1.715 -9.639 1.00 0.76 H new ATOM 0 HE3 MET A 38 -0.629 -2.174 -7.930 1.00 0.76 H new ATOM 595 N PRO A 39 1.398 3.011 -10.434 1.00 0.67 N ATOM 596 CA PRO A 39 0.952 4.345 -10.840 1.00 0.79 C ATOM 597 C PRO A 39 -0.521 4.586 -10.508 1.00 0.70 C ATOM 598 O PRO A 39 -1.217 3.690 -10.021 1.00 0.79 O ATOM 599 CB PRO A 39 1.157 4.353 -12.364 1.00 0.99 C ATOM 600 CG PRO A 39 1.869 3.080 -12.690 1.00 1.06 C ATOM 601 CD PRO A 39 1.535 2.121 -11.589 1.00 0.75 C ATOM 0 HA PRO A 39 1.502 5.129 -10.320 1.00 0.79 H new ATOM 0 HB2 PRO A 39 0.202 4.411 -12.886 1.00 0.99 H new ATOM 0 HB3 PRO A 39 1.743 5.218 -12.674 1.00 0.99 H new ATOM 0 HG2 PRO A 39 1.548 2.691 -13.656 1.00 1.06 H new ATOM 0 HG3 PRO A 39 2.945 3.241 -12.753 1.00 1.06 H new ATOM 0 HD2 PRO A 39 0.615 1.573 -11.792 1.00 0.75 H new ATOM 0 HD3 PRO A 39 2.321 1.381 -11.441 1.00 0.75 H new ATOM 609 N GLU A 40 -0.993 5.792 -10.781 1.00 0.75 N ATOM 610 CA GLU A 40 -2.375 6.153 -10.497 1.00 0.81 C ATOM 611 C GLU A 40 -3.330 5.603 -11.559 1.00 0.68 C ATOM 612 O GLU A 40 -2.989 5.523 -12.741 1.00 0.79 O ATOM 613 CB GLU A 40 -2.517 7.676 -10.406 1.00 1.09 C ATOM 614 CG GLU A 40 -3.954 8.143 -10.228 1.00 1.50 C ATOM 615 CD GLU A 40 -4.091 9.647 -10.138 1.00 2.02 C ATOM 616 OE1 GLU A 40 -3.741 10.343 -11.112 1.00 2.58 O ATOM 617 OE2 GLU A 40 -4.574 10.139 -9.097 1.00 2.41 O ATOM 0 H GLU A 40 -0.439 6.539 -11.200 1.00 0.75 H new ATOM 0 HA GLU A 40 -2.643 5.707 -9.539 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -1.919 8.039 -9.570 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -2.107 8.126 -11.310 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -4.552 7.781 -11.064 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -4.365 7.694 -9.324 1.00 1.50 H new ATOM 624 N GLY A 41 -4.521 5.211 -11.122 1.00 0.68 N ATOM 625 CA GLY A 41 -5.547 4.778 -12.043 1.00 0.66 C ATOM 626 C GLY A 41 -5.718 3.276 -12.057 1.00 0.58 C ATOM 627 O GLY A 41 -6.614 2.753 -12.719 1.00 0.76 O ATOM 0 H GLY A 41 -4.793 5.187 -10.139 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -6.494 5.245 -11.773 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -5.297 5.121 -13.047 1.00 0.66 H new ATOM 631 N LYS A 42 -4.863 2.588 -11.319 1.00 0.50 N ATOM 632 CA LYS A 42 -4.905 1.135 -11.260 1.00 0.47 C ATOM 633 C LYS A 42 -5.982 0.664 -10.286 1.00 0.40 C ATOM 634 O LYS A 42 -6.035 1.116 -9.140 1.00 0.43 O ATOM 635 CB LYS A 42 -3.551 0.582 -10.827 1.00 0.58 C ATOM 636 CG LYS A 42 -2.386 1.010 -11.708 1.00 0.78 C ATOM 637 CD LYS A 42 -2.447 0.372 -13.084 1.00 1.21 C ATOM 638 CE LYS A 42 -1.199 0.695 -13.891 1.00 1.43 C ATOM 639 NZ LYS A 42 -1.256 0.127 -15.262 1.00 2.29 N ATOM 0 H LYS A 42 -4.130 3.012 -10.751 1.00 0.50 H new ATOM 0 HA LYS A 42 -5.144 0.764 -12.257 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -3.353 0.900 -9.804 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -3.603 -0.507 -10.818 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -2.390 2.095 -11.811 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -1.447 0.739 -11.224 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -2.550 -0.708 -12.983 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -3.330 0.728 -13.615 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -1.078 1.776 -13.952 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -0.323 0.305 -13.374 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 -0.385 0.372 -15.776 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -1.346 -0.908 -15.206 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -2.077 0.519 -15.766 1.00 2.29 H new ATOM 653 N VAL A 43 -6.826 -0.244 -10.746 1.00 0.42 N ATOM 654 CA VAL A 43 -7.904 -0.780 -9.928 1.00 0.41 C ATOM 655 C VAL A 43 -7.435 -1.991 -9.127 1.00 0.39 C ATOM 656 O VAL A 43 -7.117 -3.040 -9.691 1.00 0.54 O ATOM 657 CB VAL A 43 -9.111 -1.187 -10.797 1.00 0.46 C ATOM 658 CG1 VAL A 43 -10.217 -1.780 -9.940 1.00 0.50 C ATOM 659 CG2 VAL A 43 -9.630 0.007 -11.583 1.00 0.51 C ATOM 0 H VAL A 43 -6.785 -0.629 -11.690 1.00 0.42 H new ATOM 0 HA VAL A 43 -8.208 0.009 -9.240 1.00 0.41 H new ATOM 0 HB VAL A 43 -8.780 -1.949 -11.503 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -11.058 -2.060 -10.574 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -9.843 -2.664 -9.423 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -10.545 -1.043 -9.207 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -10.482 -0.300 -12.190 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -9.941 0.790 -10.892 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -8.840 0.387 -12.231 1.00 0.51 H new ATOM 669 N MET A 44 -7.375 -1.832 -7.814 1.00 0.31 N ATOM 670 CA MET A 44 -7.053 -2.937 -6.921 1.00 0.31 C ATOM 671 C MET A 44 -8.327 -3.510 -6.330 1.00 0.29 C ATOM 672 O MET A 44 -8.941 -2.890 -5.467 1.00 0.40 O ATOM 673 CB MET A 44 -6.162 -2.468 -5.780 1.00 0.39 C ATOM 674 CG MET A 44 -4.787 -2.027 -6.219 1.00 0.49 C ATOM 675 SD MET A 44 -4.327 -0.450 -5.493 1.00 0.59 S ATOM 676 CE MET A 44 -4.615 -0.744 -3.752 1.00 0.69 C ATOM 0 H MET A 44 -7.546 -0.945 -7.340 1.00 0.31 H new ATOM 0 HA MET A 44 -6.529 -3.696 -7.501 1.00 0.31 H new ATOM 0 HB2 MET A 44 -6.651 -1.640 -5.266 1.00 0.39 H new ATOM 0 HB3 MET A 44 -6.060 -3.276 -5.056 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.055 -2.784 -5.937 1.00 0.49 H new ATOM 0 HG3 MET A 44 -4.761 -1.948 -7.306 1.00 0.49 H new ATOM 0 HE1 MET A 44 -3.848 -0.237 -3.166 1.00 0.69 H new ATOM 0 HE2 MET A 44 -5.597 -0.359 -3.476 1.00 0.69 H new ATOM 0 HE3 MET A 44 -4.576 -1.815 -3.552 1.00 0.69 H new ATOM 686 N GLU A 45 -8.738 -4.673 -6.798 1.00 0.32 N ATOM 687 CA GLU A 45 -9.915 -5.316 -6.246 1.00 0.29 C ATOM 688 C GLU A 45 -9.503 -6.328 -5.183 1.00 0.27 C ATOM 689 O GLU A 45 -8.702 -7.233 -5.445 1.00 0.35 O ATOM 690 CB GLU A 45 -10.743 -5.977 -7.351 1.00 0.39 C ATOM 691 CG GLU A 45 -12.143 -6.376 -6.905 1.00 0.39 C ATOM 692 CD GLU A 45 -13.040 -6.767 -8.060 1.00 0.52 C ATOM 693 OE1 GLU A 45 -13.235 -5.939 -8.973 1.00 0.75 O ATOM 694 OE2 GLU A 45 -13.580 -7.894 -8.058 1.00 0.73 O ATOM 0 H GLU A 45 -8.280 -5.187 -7.551 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.543 -4.559 -5.776 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -10.821 -5.292 -8.195 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -10.217 -6.863 -7.707 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -12.073 -7.211 -6.208 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.597 -5.546 -6.364 1.00 0.39 H new ATOM 701 N THR A 46 -10.020 -6.140 -3.975 1.00 0.22 N ATOM 702 CA THR A 46 -9.701 -7.016 -2.856 1.00 0.26 C ATOM 703 C THR A 46 -10.421 -8.355 -3.002 1.00 0.31 C ATOM 704 O THR A 46 -11.208 -8.545 -3.931 1.00 0.31 O ATOM 705 CB THR A 46 -10.087 -6.369 -1.507 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.513 -6.336 -1.358 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.542 -4.951 -1.413 1.00 0.33 C ATOM 0 H THR A 46 -10.665 -5.384 -3.745 1.00 0.22 H new ATOM 0 HA THR A 46 -8.624 -7.180 -2.867 1.00 0.26 H new ATOM 0 HB THR A 46 -9.652 -6.972 -0.710 1.00 0.32 H new ATOM 0 HG1 THR A 46 -11.757 -6.667 -0.468 1.00 0.37 H new ATOM 0 HG21 THR A 46 -9.826 -4.515 -0.455 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.455 -4.973 -1.494 1.00 0.33 H new ATOM 0 HG23 THR A 46 -9.954 -4.348 -2.222 1.00 0.33 H new ATOM 715 N ARG A 47 -10.167 -9.279 -2.080 1.00 0.46 N ATOM 716 CA ARG A 47 -10.837 -10.578 -2.097 1.00 0.55 C ATOM 717 C ARG A 47 -12.329 -10.422 -1.801 1.00 0.48 C ATOM 718 O ARG A 47 -13.106 -11.366 -1.934 1.00 0.53 O ATOM 719 CB ARG A 47 -10.203 -11.532 -1.080 1.00 0.82 C ATOM 720 CG ARG A 47 -8.719 -11.783 -1.303 1.00 1.00 C ATOM 721 CD ARG A 47 -8.429 -12.246 -2.722 1.00 0.98 C ATOM 722 NE ARG A 47 -9.165 -13.459 -3.076 1.00 1.56 N ATOM 723 CZ ARG A 47 -9.015 -14.116 -4.223 1.00 2.17 C ATOM 724 NH1 ARG A 47 -8.097 -13.722 -5.098 1.00 2.46 N ATOM 725 NH2 ARG A 47 -9.762 -15.184 -4.474 1.00 3.05 N ATOM 0 H ARG A 47 -9.505 -9.155 -1.314 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.718 -11.000 -3.095 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -10.345 -11.125 -0.079 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -10.731 -12.485 -1.114 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -8.161 -10.869 -1.098 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -8.368 -12.535 -0.597 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -8.688 -11.450 -3.421 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -7.360 -12.429 -2.830 1.00 0.98 H new ATOM 0 HE ARG A 47 -9.836 -13.825 -2.400 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -7.507 -12.916 -4.890 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -7.982 -14.225 -5.978 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -10.449 -15.499 -3.788 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -9.650 -15.690 -5.352 1.00 3.05 H new ATOM 739 N ASP A 48 -12.717 -9.217 -1.396 1.00 0.45 N ATOM 740 CA ASP A 48 -14.114 -8.904 -1.123 1.00 0.50 C ATOM 741 C ASP A 48 -14.816 -8.505 -2.410 1.00 0.41 C ATOM 742 O ASP A 48 -16.041 -8.528 -2.495 1.00 0.54 O ATOM 743 CB ASP A 48 -14.224 -7.737 -0.133 1.00 0.63 C ATOM 744 CG ASP A 48 -13.403 -7.927 1.122 1.00 1.33 C ATOM 745 OD1 ASP A 48 -12.212 -7.551 1.112 1.00 2.02 O ATOM 746 OD2 ASP A 48 -13.952 -8.425 2.126 1.00 1.66 O ATOM 0 H ASP A 48 -12.077 -8.436 -1.249 1.00 0.45 H new ATOM 0 HA ASP A 48 -14.580 -9.792 -0.696 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -13.907 -6.820 -0.629 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -15.270 -7.604 0.144 1.00 0.63 H new ATOM 751 N GLY A 49 -14.026 -8.146 -3.412 1.00 0.30 N ATOM 752 CA GLY A 49 -14.575 -7.542 -4.605 1.00 0.34 C ATOM 753 C GLY A 49 -14.603 -6.033 -4.472 1.00 0.33 C ATOM 754 O GLY A 49 -15.362 -5.348 -5.153 1.00 0.46 O ATOM 0 H GLY A 49 -13.013 -8.263 -3.418 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -13.977 -7.825 -5.471 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.584 -7.916 -4.778 1.00 0.34 H new ATOM 758 N THR A 50 -13.765 -5.528 -3.579 1.00 0.27 N ATOM 759 CA THR A 50 -13.695 -4.103 -3.300 1.00 0.30 C ATOM 760 C THR A 50 -12.673 -3.432 -4.199 1.00 0.27 C ATOM 761 O THR A 50 -11.490 -3.765 -4.161 1.00 0.27 O ATOM 762 CB THR A 50 -13.318 -3.861 -1.826 1.00 0.34 C ATOM 763 OG1 THR A 50 -14.220 -4.580 -0.972 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.355 -2.379 -1.475 1.00 0.41 C ATOM 0 H THR A 50 -13.117 -6.093 -3.030 1.00 0.27 H new ATOM 0 HA THR A 50 -14.677 -3.673 -3.495 1.00 0.30 H new ATOM 0 HB THR A 50 -12.299 -4.218 -1.677 1.00 0.34 H new ATOM 0 HG1 THR A 50 -13.977 -4.426 -0.035 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.084 -2.246 -0.428 1.00 0.41 H new ATOM 0 HG22 THR A 50 -12.648 -1.838 -2.104 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.360 -1.991 -1.642 1.00 0.41 H new ATOM 772 N LYS A 51 -13.135 -2.492 -5.005 1.00 0.30 N ATOM 773 CA LYS A 51 -12.276 -1.787 -5.925 1.00 0.32 C ATOM 774 C LYS A 51 -11.667 -0.556 -5.275 1.00 0.32 C ATOM 775 O LYS A 51 -12.371 0.395 -4.925 1.00 0.41 O ATOM 776 CB LYS A 51 -13.053 -1.382 -7.167 1.00 0.41 C ATOM 777 CG LYS A 51 -13.206 -2.480 -8.193 1.00 0.58 C ATOM 778 CD LYS A 51 -13.814 -1.928 -9.464 1.00 0.63 C ATOM 779 CE LYS A 51 -13.901 -2.983 -10.548 1.00 0.91 C ATOM 780 NZ LYS A 51 -14.767 -4.126 -10.156 1.00 1.29 N ATOM 0 H LYS A 51 -14.112 -2.201 -5.036 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.468 -2.460 -6.209 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -14.044 -1.042 -6.866 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -12.553 -0.533 -7.633 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -12.234 -2.923 -8.409 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -13.837 -3.274 -7.795 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -14.811 -1.541 -9.252 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -13.215 -1.089 -9.820 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -14.290 -2.532 -11.461 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -12.900 -3.350 -10.776 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -14.961 -4.717 -10.990 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -14.283 -4.696 -9.433 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -15.663 -3.766 -9.771 1.00 1.29 H new ATOM 794 N ILE A 52 -10.361 -0.591 -5.103 1.00 0.28 N ATOM 795 CA ILE A 52 -9.624 0.538 -4.573 1.00 0.30 C ATOM 796 C ILE A 52 -8.626 1.033 -5.614 1.00 0.28 C ATOM 797 O ILE A 52 -7.694 0.318 -5.986 1.00 0.34 O ATOM 798 CB ILE A 52 -8.880 0.156 -3.278 1.00 0.34 C ATOM 799 CG1 ILE A 52 -9.854 -0.473 -2.279 1.00 0.46 C ATOM 800 CG2 ILE A 52 -8.206 1.382 -2.675 1.00 0.37 C ATOM 801 CD1 ILE A 52 -9.191 -1.020 -1.034 1.00 0.44 C ATOM 0 H ILE A 52 -9.782 -1.401 -5.326 1.00 0.28 H new ATOM 0 HA ILE A 52 -10.334 1.331 -4.338 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.108 -0.576 -3.516 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -10.592 0.274 -1.987 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -10.396 -1.279 -2.774 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -7.684 1.098 -1.761 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -7.491 1.792 -3.388 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -8.960 2.135 -2.443 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -9.948 -1.448 -0.377 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -8.474 -1.792 -1.313 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -8.673 -0.214 -0.514 1.00 0.44 H new ATOM 813 N ILE A 53 -8.841 2.241 -6.106 1.00 0.38 N ATOM 814 CA ILE A 53 -7.985 2.810 -7.136 1.00 0.40 C ATOM 815 C ILE A 53 -6.785 3.515 -6.523 1.00 0.43 C ATOM 816 O ILE A 53 -6.928 4.379 -5.655 1.00 0.56 O ATOM 817 CB ILE A 53 -8.763 3.796 -8.052 1.00 0.50 C ATOM 818 CG1 ILE A 53 -9.638 3.042 -9.063 1.00 0.61 C ATOM 819 CG2 ILE A 53 -7.814 4.744 -8.781 1.00 0.61 C ATOM 820 CD1 ILE A 53 -10.834 2.340 -8.452 1.00 0.85 C ATOM 0 H ILE A 53 -9.604 2.850 -5.808 1.00 0.38 H new ATOM 0 HA ILE A 53 -7.633 1.980 -7.749 1.00 0.40 H new ATOM 0 HB ILE A 53 -9.412 4.390 -7.409 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -9.991 3.746 -9.817 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -9.023 2.304 -9.579 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -8.390 5.420 -9.413 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -7.247 5.323 -8.052 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -7.127 4.167 -9.399 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -11.397 1.833 -9.235 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -10.492 1.609 -7.720 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -11.474 3.073 -7.961 1.00 0.85 H new ATOM 832 N MET A 54 -5.603 3.109 -6.957 1.00 0.45 N ATOM 833 CA MET A 54 -4.375 3.809 -6.616 1.00 0.56 C ATOM 834 C MET A 54 -4.440 5.229 -7.168 1.00 0.57 C ATOM 835 O MET A 54 -4.355 5.425 -8.377 1.00 0.87 O ATOM 836 CB MET A 54 -3.180 3.096 -7.241 1.00 0.68 C ATOM 837 CG MET A 54 -1.870 3.276 -6.485 1.00 0.74 C ATOM 838 SD MET A 54 -1.716 2.114 -5.117 1.00 0.72 S ATOM 839 CE MET A 54 -0.031 2.393 -4.590 1.00 0.88 C ATOM 0 H MET A 54 -5.468 2.291 -7.551 1.00 0.45 H new ATOM 0 HA MET A 54 -4.263 3.828 -5.532 1.00 0.56 H new ATOM 0 HB2 MET A 54 -3.403 2.031 -7.308 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.049 3.459 -8.260 1.00 0.68 H new ATOM 0 HG2 MET A 54 -1.034 3.141 -7.171 1.00 0.74 H new ATOM 0 HG3 MET A 54 -1.808 4.295 -6.104 1.00 0.74 H new ATOM 0 HE1 MET A 54 0.045 2.231 -3.515 1.00 0.88 H new ATOM 0 HE2 MET A 54 0.632 1.701 -5.109 1.00 0.88 H new ATOM 0 HE3 MET A 54 0.259 3.417 -4.825 1.00 0.88 H new ATOM 849 N LYS A 55 -4.619 6.212 -6.302 1.00 0.71 N ATOM 850 CA LYS A 55 -4.699 7.597 -6.748 1.00 0.78 C ATOM 851 C LYS A 55 -3.440 8.351 -6.350 1.00 1.43 C ATOM 852 O LYS A 55 -2.605 7.823 -5.621 1.00 2.27 O ATOM 853 CB LYS A 55 -5.940 8.287 -6.169 1.00 1.18 C ATOM 854 CG LYS A 55 -7.248 7.622 -6.571 1.00 1.66 C ATOM 855 CD LYS A 55 -8.457 8.403 -6.078 1.00 2.11 C ATOM 856 CE LYS A 55 -8.542 9.775 -6.727 1.00 2.40 C ATOM 857 NZ LYS A 55 -9.760 10.518 -6.311 1.00 2.84 N ATOM 0 H LYS A 55 -4.711 6.082 -5.295 1.00 0.71 H new ATOM 0 HA LYS A 55 -4.784 7.602 -7.835 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -5.866 8.297 -5.082 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -5.954 9.326 -6.497 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -7.291 7.533 -7.657 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -7.280 6.610 -6.167 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -9.366 7.841 -6.294 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -8.401 8.515 -4.995 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -7.657 10.355 -6.464 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -8.539 9.663 -7.811 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -9.776 11.447 -6.778 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -10.606 9.979 -6.584 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -9.751 10.649 -5.279 1.00 2.84 H new ATOM 871 N GLY A 56 -3.318 9.589 -6.820 1.00 1.46 N ATOM 872 CA GLY A 56 -2.150 10.415 -6.531 1.00 2.18 C ATOM 873 C GLY A 56 -1.944 10.679 -5.048 1.00 2.19 C ATOM 874 O GLY A 56 -0.940 11.260 -4.646 1.00 2.50 O ATOM 0 H GLY A 56 -4.018 10.044 -7.406 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -1.262 9.927 -6.931 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -2.251 11.368 -7.051 1.00 2.18 H new ATOM 878 N ASN A 57 -2.895 10.247 -4.241 1.00 2.02 N ATOM 879 CA ASN A 57 -2.802 10.371 -2.796 1.00 2.15 C ATOM 880 C ASN A 57 -2.310 9.075 -2.164 1.00 1.68 C ATOM 881 O ASN A 57 -2.139 9.002 -0.950 1.00 1.87 O ATOM 882 CB ASN A 57 -4.173 10.731 -2.215 1.00 2.49 C ATOM 883 CG ASN A 57 -5.313 10.006 -2.916 1.00 2.39 C ATOM 884 OD1 ASN A 57 -5.894 10.526 -3.867 1.00 2.99 O ATOM 885 ND2 ASN A 57 -5.630 8.798 -2.476 1.00 2.01 N ATOM 0 H ASN A 57 -3.753 9.801 -4.567 1.00 2.02 H new ATOM 0 HA ASN A 57 -2.085 11.161 -2.570 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -4.190 10.486 -1.153 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -4.327 11.807 -2.296 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -6.376 8.270 -2.929 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -5.128 8.396 -1.685 1.00 2.01 H new ATOM 892 N GLU A 58 -2.081 8.055 -2.982 1.00 1.20 N ATOM 893 CA GLU A 58 -1.809 6.722 -2.459 1.00 0.96 C ATOM 894 C GLU A 58 -0.678 5.999 -3.199 1.00 1.36 C ATOM 895 O GLU A 58 -0.255 4.933 -2.767 1.00 2.18 O ATOM 896 CB GLU A 58 -3.086 5.885 -2.553 1.00 0.98 C ATOM 897 CG GLU A 58 -3.559 5.322 -1.226 1.00 1.73 C ATOM 898 CD GLU A 58 -3.897 6.392 -0.207 1.00 2.85 C ATOM 899 OE1 GLU A 58 -4.861 7.160 -0.426 1.00 3.54 O ATOM 900 OE2 GLU A 58 -3.217 6.457 0.832 1.00 3.43 O ATOM 0 H GLU A 58 -2.078 8.123 -4.000 1.00 1.20 H new ATOM 0 HA GLU A 58 -1.484 6.841 -1.425 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -3.880 6.500 -2.978 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -2.916 5.060 -3.245 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -4.438 4.701 -1.396 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -2.784 4.673 -0.818 1.00 1.73 H new ATOM 907 N ILE A 59 -0.184 6.561 -4.300 1.00 1.30 N ATOM 908 CA ILE A 59 0.752 5.824 -5.157 1.00 1.88 C ATOM 909 C ILE A 59 2.129 5.638 -4.513 1.00 2.09 C ATOM 910 O ILE A 59 2.654 4.528 -4.471 1.00 2.60 O ATOM 911 CB ILE A 59 0.944 6.452 -6.573 1.00 2.49 C ATOM 912 CG1 ILE A 59 1.697 7.800 -6.543 1.00 2.94 C ATOM 913 CG2 ILE A 59 -0.394 6.617 -7.267 1.00 3.01 C ATOM 914 CD1 ILE A 59 0.938 8.938 -5.897 1.00 3.35 C ATOM 0 H ILE A 59 -0.408 7.504 -4.618 1.00 1.30 H new ATOM 0 HA ILE A 59 0.275 4.852 -5.278 1.00 1.88 H new ATOM 0 HB ILE A 59 1.566 5.756 -7.136 1.00 2.49 H new ATOM 0 HG12 ILE A 59 2.638 7.662 -6.011 1.00 2.94 H new ATOM 0 HG13 ILE A 59 1.947 8.083 -7.566 1.00 2.94 H new ATOM 0 HG21 ILE A 59 -0.241 7.056 -8.253 1.00 3.01 H new ATOM 0 HG22 ILE A 59 -0.871 5.643 -7.374 1.00 3.01 H new ATOM 0 HG23 ILE A 59 -1.033 7.271 -6.674 1.00 3.01 H new ATOM 0 HD11 ILE A 59 1.546 9.842 -5.923 1.00 3.35 H new ATOM 0 HD12 ILE A 59 0.009 9.110 -6.440 1.00 3.35 H new ATOM 0 HD13 ILE A 59 0.711 8.683 -4.862 1.00 3.35 H new ATOM 926 N PHE A 60 2.711 6.716 -4.013 1.00 2.28 N ATOM 927 CA PHE A 60 4.103 6.686 -3.600 1.00 2.66 C ATOM 928 C PHE A 60 4.250 6.625 -2.080 1.00 1.77 C ATOM 929 O PHE A 60 5.366 6.543 -1.558 1.00 2.14 O ATOM 930 CB PHE A 60 4.836 7.902 -4.179 1.00 3.63 C ATOM 931 CG PHE A 60 6.319 7.849 -3.975 1.00 3.96 C ATOM 932 CD1 PHE A 60 7.083 6.920 -4.657 1.00 4.39 C ATOM 933 CD2 PHE A 60 6.946 8.707 -3.086 1.00 4.13 C ATOM 934 CE1 PHE A 60 8.446 6.845 -4.463 1.00 4.85 C ATOM 935 CE2 PHE A 60 8.308 8.634 -2.882 1.00 4.56 C ATOM 936 CZ PHE A 60 9.060 7.702 -3.573 1.00 4.87 C ATOM 0 H PHE A 60 2.246 7.615 -3.884 1.00 2.28 H new ATOM 0 HA PHE A 60 4.555 5.775 -3.992 1.00 2.66 H new ATOM 0 HB2 PHE A 60 4.625 7.971 -5.246 1.00 3.63 H new ATOM 0 HB3 PHE A 60 4.444 8.808 -3.717 1.00 3.63 H new ATOM 0 HD1 PHE A 60 6.606 6.244 -5.351 1.00 4.39 H new ATOM 0 HD2 PHE A 60 6.363 9.440 -2.548 1.00 4.13 H new ATOM 0 HE1 PHE A 60 9.031 6.118 -5.006 1.00 4.85 H new ATOM 0 HE2 PHE A 60 8.787 9.304 -2.183 1.00 4.56 H new ATOM 0 HZ PHE A 60 10.127 7.645 -3.416 1.00 4.87 H new ATOM 946 N ARG A 61 3.133 6.642 -1.372 1.00 1.34 N ATOM 947 CA ARG A 61 3.157 6.651 0.086 1.00 1.41 C ATOM 948 C ARG A 61 3.658 5.319 0.643 1.00 1.27 C ATOM 949 O ARG A 61 2.873 4.412 0.915 1.00 1.80 O ATOM 950 CB ARG A 61 1.773 6.972 0.644 1.00 2.01 C ATOM 951 CG ARG A 61 1.352 8.418 0.434 1.00 2.97 C ATOM 952 CD ARG A 61 2.342 9.381 1.071 1.00 3.85 C ATOM 953 NE ARG A 61 1.774 10.716 1.255 1.00 4.38 N ATOM 954 CZ ARG A 61 2.464 11.776 1.672 1.00 5.08 C ATOM 955 NH1 ARG A 61 3.777 11.701 1.848 1.00 5.37 N ATOM 956 NH2 ARG A 61 1.838 12.919 1.896 1.00 5.75 N ATOM 0 H ARG A 61 2.198 6.650 -1.780 1.00 1.34 H new ATOM 0 HA ARG A 61 3.852 7.430 0.401 1.00 1.41 H new ATOM 0 HB2 ARG A 61 1.040 6.317 0.173 1.00 2.01 H new ATOM 0 HB3 ARG A 61 1.760 6.750 1.711 1.00 2.01 H new ATOM 0 HG2 ARG A 61 1.276 8.625 -0.633 1.00 2.97 H new ATOM 0 HG3 ARG A 61 0.362 8.576 0.861 1.00 2.97 H new ATOM 0 HD2 ARG A 61 2.660 8.987 2.036 1.00 3.85 H new ATOM 0 HD3 ARG A 61 3.233 9.450 0.446 1.00 3.85 H new ATOM 0 HE ARG A 61 0.783 10.844 1.050 1.00 4.38 H new ATOM 0 HH11 ARG A 61 4.267 10.826 1.664 1.00 5.37 H new ATOM 0 HH12 ARG A 61 4.296 12.519 2.168 1.00 5.37 H new ATOM 0 HH21 ARG A 61 0.831 12.986 1.749 1.00 5.75 H new ATOM 0 HH22 ARG A 61 2.362 13.734 2.215 1.00 5.75 H new ATOM 970 N LEU A 62 4.976 5.222 0.799 1.00 1.17 N ATOM 971 CA LEU A 62 5.624 4.017 1.299 1.00 1.24 C ATOM 972 C LEU A 62 7.131 4.228 1.388 1.00 1.69 C ATOM 973 O LEU A 62 7.742 4.020 2.437 1.00 2.20 O ATOM 974 CB LEU A 62 5.327 2.821 0.381 1.00 1.13 C ATOM 975 CG LEU A 62 5.907 1.484 0.845 1.00 1.09 C ATOM 976 CD1 LEU A 62 5.319 1.089 2.186 1.00 1.43 C ATOM 977 CD2 LEU A 62 5.647 0.401 -0.192 1.00 1.34 C ATOM 0 H LEU A 62 5.624 5.979 0.581 1.00 1.17 H new ATOM 0 HA LEU A 62 5.229 3.806 2.293 1.00 1.24 H new ATOM 0 HB2 LEU A 62 4.246 2.716 0.286 1.00 1.13 H new ATOM 0 HB3 LEU A 62 5.715 3.042 -0.613 1.00 1.13 H new ATOM 0 HG LEU A 62 6.985 1.597 0.961 1.00 1.09 H new ATOM 0 HD11 LEU A 62 5.742 0.135 2.502 1.00 1.43 H new ATOM 0 HD12 LEU A 62 5.555 1.854 2.926 1.00 1.43 H new ATOM 0 HD13 LEU A 62 4.237 0.994 2.095 1.00 1.43 H new ATOM 0 HD21 LEU A 62 6.067 -0.543 0.155 1.00 1.34 H new ATOM 0 HD22 LEU A 62 4.573 0.288 -0.339 1.00 1.34 H new ATOM 0 HD23 LEU A 62 6.115 0.681 -1.136 1.00 1.34 H new