USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=20 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 46 THR OG1 : rot 170:sc= -1.36! USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 26 MET CE :methyl -133:sc= -1.26 (180deg=-1.87!) USER MOD Set 2.2: A 44 MET CE :methyl -148:sc= -0.585 (180deg=-0.813) USER MOD Set 3.1: A 16 SER OG : rot 85:sc= 1.29 USER MOD Set 3.2: A 28 MET CE :methyl -148:sc= -5.48! (180deg=-8.05!) USER MOD Set 3.3: A 36 MET CE :methyl -121:sc= -4.87 (180deg=-11.1!) USER MOD Set 4.1: A 8 LYS NZ :NH3+ 136:sc= 0.77 (180deg=0) USER MOD Set 4.2: A 10 TYR OH : rot 180:sc= 0.556 USER MOD Single : A 3 MET CE :methyl 149:sc= -3.3! (180deg=-4.89!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.196 X(o=-0.2,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -1.12 K(o=-1.1,f=-0.019) USER MOD Single : A 17 LYS NZ :NH3+ 164:sc= 1.27 (180deg=1.2) USER MOD Single : A 19 HIS : no HD1:sc= -1.42! C(o=-1.4!,f=-4.1!) USER MOD Single : A 22 LYS NZ :NH3+ 148:sc= 0.0452 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 173:sc= 0.98 (180deg=0.862) USER MOD Single : A 30 ASN : amide:sc= -5.71! C(o=-5.7!,f=-4.1!) USER MOD Single : A 31 LYS NZ :NH3+ -136:sc= 1.04 (180deg=-0.307!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0686 X(o=-0.069,f=0) USER MOD Single : A 38 MET CE :methyl -151:sc= -0.722 (180deg=-1.8!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 164:sc= 1.08 (180deg=-0.0483) USER MOD Single : A 54 MET CE :methyl -107:sc= -1.9 (180deg=-4.38!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -2.63! K(o=-2.6!,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 7.016 0.217 8.322 1.00 1.46 N ATOM 20 CA ASP A 2 6.715 -0.342 9.627 1.00 1.49 C ATOM 21 C ASP A 2 5.282 -0.857 9.683 1.00 1.38 C ATOM 22 O ASP A 2 4.434 -0.471 8.872 1.00 2.02 O ATOM 23 CB ASP A 2 6.932 0.705 10.718 1.00 1.67 C ATOM 24 CG ASP A 2 5.928 1.839 10.644 1.00 2.47 C ATOM 25 OD1 ASP A 2 4.822 1.703 11.204 1.00 3.19 O ATOM 26 OD2 ASP A 2 6.250 2.878 10.035 1.00 2.86 O ATOM 0 HA ASP A 2 7.391 -1.180 9.797 1.00 1.49 H new ATOM 0 HB2 ASP A 2 6.863 0.226 11.695 1.00 1.67 H new ATOM 0 HB3 ASP A 2 7.940 1.111 10.632 1.00 1.67 H new ATOM 31 N MET A 3 5.018 -1.722 10.647 1.00 1.15 N ATOM 32 CA MET A 3 3.695 -2.297 10.822 1.00 1.05 C ATOM 33 C MET A 3 2.984 -1.636 11.996 1.00 1.07 C ATOM 34 O MET A 3 1.974 -2.136 12.491 1.00 1.14 O ATOM 35 CB MET A 3 3.791 -3.808 11.043 1.00 1.24 C ATOM 36 CG MET A 3 4.280 -4.595 9.831 1.00 1.36 C ATOM 37 SD MET A 3 3.050 -4.728 8.511 1.00 1.67 S ATOM 38 CE MET A 3 3.206 -3.143 7.690 1.00 2.13 C ATOM 0 H MET A 3 5.708 -2.044 11.326 1.00 1.15 H new ATOM 0 HA MET A 3 3.117 -2.117 9.915 1.00 1.05 H new ATOM 0 HB2 MET A 3 4.464 -3.998 11.879 1.00 1.24 H new ATOM 0 HB3 MET A 3 2.809 -4.183 11.332 1.00 1.24 H new ATOM 0 HG2 MET A 3 5.176 -4.117 9.435 1.00 1.36 H new ATOM 0 HG3 MET A 3 4.568 -5.597 10.150 1.00 1.36 H new ATOM 0 HE1 MET A 3 2.976 -3.258 6.631 1.00 2.13 H new ATOM 0 HE2 MET A 3 2.511 -2.432 8.137 1.00 2.13 H new ATOM 0 HE3 MET A 3 4.225 -2.774 7.802 1.00 2.13 H new ATOM 48 N SER A 4 3.509 -0.500 12.428 1.00 1.15 N ATOM 49 CA SER A 4 2.912 0.251 13.516 1.00 1.28 C ATOM 50 C SER A 4 1.832 1.177 12.968 1.00 1.07 C ATOM 51 O SER A 4 0.797 1.391 13.598 1.00 1.18 O ATOM 52 CB SER A 4 3.990 1.054 14.250 1.00 1.60 C ATOM 53 OG SER A 4 3.443 1.821 15.315 1.00 2.47 O ATOM 0 H SER A 4 4.352 -0.078 12.038 1.00 1.15 H new ATOM 0 HA SER A 4 2.454 -0.439 14.225 1.00 1.28 H new ATOM 0 HB2 SER A 4 4.746 0.374 14.643 1.00 1.60 H new ATOM 0 HB3 SER A 4 4.493 1.717 13.545 1.00 1.60 H new ATOM 0 HG SER A 4 4.160 2.319 15.761 1.00 2.47 H new ATOM 59 N ASN A 5 2.077 1.720 11.782 1.00 0.92 N ATOM 60 CA ASN A 5 1.122 2.617 11.146 1.00 0.84 C ATOM 61 C ASN A 5 -0.038 1.852 10.527 1.00 0.63 C ATOM 62 O ASN A 5 -1.168 2.327 10.540 1.00 0.61 O ATOM 63 CB ASN A 5 1.799 3.476 10.073 1.00 1.04 C ATOM 64 CG ASN A 5 2.618 4.609 10.658 1.00 1.37 C ATOM 65 OD1 ASN A 5 2.098 5.691 10.927 1.00 1.95 O ATOM 66 ND2 ASN A 5 3.905 4.377 10.849 1.00 1.83 N ATOM 0 H ASN A 5 2.927 1.555 11.243 1.00 0.92 H new ATOM 0 HA ASN A 5 0.731 3.268 11.928 1.00 0.84 H new ATOM 0 HB2 ASN A 5 2.445 2.845 9.463 1.00 1.04 H new ATOM 0 HB3 ASN A 5 1.038 3.888 9.411 1.00 1.04 H new ATOM 0 HD21 ASN A 5 4.504 5.109 11.232 1.00 1.83 H new ATOM 0 HD22 ASN A 5 4.300 3.466 10.613 1.00 1.83 H new ATOM 73 N VAL A 6 0.240 0.672 9.994 1.00 0.58 N ATOM 74 CA VAL A 6 -0.777 -0.110 9.296 1.00 0.45 C ATOM 75 C VAL A 6 -1.891 -0.547 10.249 1.00 0.46 C ATOM 76 O VAL A 6 -1.641 -0.880 11.409 1.00 0.57 O ATOM 77 CB VAL A 6 -0.159 -1.347 8.599 1.00 0.47 C ATOM 78 CG1 VAL A 6 0.401 -2.325 9.616 1.00 1.05 C ATOM 79 CG2 VAL A 6 -1.176 -2.031 7.699 1.00 1.12 C ATOM 0 H VAL A 6 1.160 0.232 10.030 1.00 0.58 H new ATOM 0 HA VAL A 6 -1.209 0.535 8.531 1.00 0.45 H new ATOM 0 HB VAL A 6 0.665 -0.999 7.976 1.00 0.47 H new ATOM 0 HG11 VAL A 6 0.828 -3.184 9.098 1.00 1.05 H new ATOM 0 HG12 VAL A 6 1.176 -1.834 10.205 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -0.398 -2.661 10.276 1.00 1.05 H new ATOM 0 HG21 VAL A 6 -0.716 -2.896 7.222 1.00 1.12 H new ATOM 0 HG22 VAL A 6 -2.029 -2.356 8.295 1.00 1.12 H new ATOM 0 HG23 VAL A 6 -1.513 -1.332 6.934 1.00 1.12 H new ATOM 89 N VAL A 7 -3.119 -0.507 9.761 1.00 0.41 N ATOM 90 CA VAL A 7 -4.260 -0.961 10.541 1.00 0.48 C ATOM 91 C VAL A 7 -4.960 -2.118 9.832 1.00 0.44 C ATOM 92 O VAL A 7 -5.446 -3.053 10.470 1.00 0.58 O ATOM 93 CB VAL A 7 -5.269 0.185 10.813 1.00 0.58 C ATOM 94 CG1 VAL A 7 -5.788 0.790 9.516 1.00 1.33 C ATOM 95 CG2 VAL A 7 -6.422 -0.301 11.684 1.00 1.12 C ATOM 0 H VAL A 7 -3.353 -0.165 8.829 1.00 0.41 H new ATOM 0 HA VAL A 7 -3.881 -1.303 11.504 1.00 0.48 H new ATOM 0 HB VAL A 7 -4.739 0.969 11.354 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -6.493 1.590 9.744 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.953 1.194 8.943 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -6.290 0.020 8.931 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -7.116 0.521 11.861 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -6.943 -1.114 11.178 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -6.032 -0.658 12.637 1.00 1.12 H new ATOM 105 N LYS A 8 -4.979 -2.064 8.506 1.00 0.35 N ATOM 106 CA LYS A 8 -5.619 -3.097 7.709 1.00 0.40 C ATOM 107 C LYS A 8 -4.751 -3.480 6.529 1.00 0.32 C ATOM 108 O LYS A 8 -3.962 -2.680 6.036 1.00 0.39 O ATOM 109 CB LYS A 8 -6.988 -2.647 7.206 1.00 0.57 C ATOM 110 CG LYS A 8 -8.060 -2.636 8.276 1.00 0.84 C ATOM 111 CD LYS A 8 -9.435 -2.474 7.660 1.00 0.84 C ATOM 112 CE LYS A 8 -9.632 -1.087 7.063 1.00 1.38 C ATOM 113 NZ LYS A 8 -10.967 -0.944 6.423 1.00 1.76 N ATOM 0 H LYS A 8 -4.557 -1.313 7.961 1.00 0.35 H new ATOM 0 HA LYS A 8 -5.754 -3.965 8.355 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -6.899 -1.646 6.784 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -7.302 -3.307 6.397 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -8.020 -3.564 8.847 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -7.872 -1.822 8.976 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -9.576 -3.226 6.884 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -10.196 -2.653 8.419 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -9.522 -0.336 7.845 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -8.853 -0.895 6.325 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -11.383 -0.028 6.688 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -10.863 -0.991 5.389 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -11.590 -1.713 6.743 1.00 1.76 H new ATOM 127 N THR A 9 -4.917 -4.703 6.081 1.00 0.33 N ATOM 128 CA THR A 9 -4.154 -5.221 4.966 1.00 0.29 C ATOM 129 C THR A 9 -5.036 -6.110 4.098 1.00 0.32 C ATOM 130 O THR A 9 -5.389 -7.227 4.486 1.00 0.47 O ATOM 131 CB THR A 9 -2.929 -6.019 5.459 1.00 0.33 C ATOM 132 OG1 THR A 9 -2.134 -5.214 6.339 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.072 -6.483 4.295 1.00 0.36 C ATOM 0 H THR A 9 -5.583 -5.366 6.477 1.00 0.33 H new ATOM 0 HA THR A 9 -3.799 -4.377 4.375 1.00 0.29 H new ATOM 0 HB THR A 9 -3.297 -6.894 5.994 1.00 0.33 H new ATOM 0 HG1 THR A 9 -1.361 -5.731 6.646 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.216 -7.042 4.673 1.00 0.36 H new ATOM 0 HG22 THR A 9 -2.663 -7.123 3.640 1.00 0.36 H new ATOM 0 HG23 THR A 9 -1.720 -5.617 3.734 1.00 0.36 H new ATOM 141 N TYR A 10 -5.409 -5.599 2.935 1.00 0.26 N ATOM 142 CA TYR A 10 -6.257 -6.348 2.020 1.00 0.28 C ATOM 143 C TYR A 10 -5.392 -7.189 1.100 1.00 0.26 C ATOM 144 O TYR A 10 -4.453 -6.676 0.485 1.00 0.31 O ATOM 145 CB TYR A 10 -7.120 -5.417 1.156 1.00 0.32 C ATOM 146 CG TYR A 10 -7.774 -4.267 1.891 1.00 0.31 C ATOM 147 CD1 TYR A 10 -8.537 -4.511 3.023 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.622 -2.952 1.473 1.00 0.36 C ATOM 149 CE1 TYR A 10 -9.136 -3.488 3.720 1.00 0.42 C ATOM 150 CE2 TYR A 10 -8.218 -1.913 2.167 1.00 0.35 C ATOM 151 CZ TYR A 10 -8.972 -2.120 3.187 1.00 0.34 C ATOM 152 OH TYR A 10 -9.571 -1.160 3.988 1.00 0.35 O ATOM 0 H TYR A 10 -5.140 -4.673 2.603 1.00 0.26 H new ATOM 0 HA TYR A 10 -6.914 -6.978 2.620 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.498 -5.009 0.359 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -7.900 -6.011 0.679 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -8.664 -5.528 3.365 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -7.031 -2.737 0.595 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -9.703 -3.677 4.620 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -8.044 -0.898 1.842 1.00 0.35 H new ATOM 0 HH TYR A 10 -9.434 -0.273 3.594 1.00 0.35 H new ATOM 162 N ASP A 11 -5.695 -8.472 1.003 1.00 0.29 N ATOM 163 CA ASP A 11 -4.993 -9.331 0.062 1.00 0.31 C ATOM 164 C ASP A 11 -5.621 -9.142 -1.303 1.00 0.29 C ATOM 165 O ASP A 11 -6.824 -9.340 -1.470 1.00 0.33 O ATOM 166 CB ASP A 11 -5.072 -10.801 0.471 1.00 0.41 C ATOM 167 CG ASP A 11 -3.968 -11.636 -0.153 1.00 1.11 C ATOM 168 OD1 ASP A 11 -4.078 -11.973 -1.353 1.00 1.55 O ATOM 169 OD2 ASP A 11 -2.990 -11.961 0.543 1.00 1.75 O ATOM 0 H ASP A 11 -6.413 -8.939 1.557 1.00 0.29 H new ATOM 0 HA ASP A 11 -3.938 -9.057 0.047 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -5.012 -10.877 1.557 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -6.040 -11.206 0.177 1.00 0.41 H new ATOM 174 N LEU A 12 -4.825 -8.737 -2.266 1.00 0.27 N ATOM 175 CA LEU A 12 -5.350 -8.368 -3.560 1.00 0.28 C ATOM 176 C LEU A 12 -5.379 -9.561 -4.500 1.00 0.31 C ATOM 177 O LEU A 12 -4.397 -10.291 -4.634 1.00 0.35 O ATOM 178 CB LEU A 12 -4.520 -7.230 -4.150 1.00 0.30 C ATOM 179 CG LEU A 12 -4.567 -5.920 -3.357 1.00 0.38 C ATOM 180 CD1 LEU A 12 -3.764 -4.839 -4.054 1.00 0.84 C ATOM 181 CD2 LEU A 12 -6.004 -5.467 -3.153 1.00 0.67 C ATOM 0 H LEU A 12 -3.812 -8.655 -2.178 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.377 -8.026 -3.434 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.483 -7.556 -4.223 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.866 -7.036 -5.165 1.00 0.30 H new ATOM 0 HG LEU A 12 -4.121 -6.101 -2.379 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -3.812 -3.918 -3.473 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -2.726 -5.158 -4.144 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -4.176 -4.663 -5.047 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -6.015 -4.535 -2.588 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -6.477 -5.309 -4.122 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -6.552 -6.232 -2.602 1.00 0.67 H new ATOM 193 N GLN A 13 -6.514 -9.735 -5.167 1.00 0.39 N ATOM 194 CA GLN A 13 -6.708 -10.840 -6.099 1.00 0.48 C ATOM 195 C GLN A 13 -5.811 -10.689 -7.319 1.00 0.51 C ATOM 196 O GLN A 13 -5.610 -11.630 -8.085 1.00 0.61 O ATOM 197 CB GLN A 13 -8.170 -10.911 -6.529 1.00 0.66 C ATOM 198 CG GLN A 13 -9.079 -11.548 -5.488 1.00 0.90 C ATOM 199 CD GLN A 13 -10.535 -11.564 -5.909 1.00 0.94 C ATOM 200 OE1 GLN A 13 -11.289 -12.466 -5.547 1.00 1.77 O ATOM 201 NE2 GLN A 13 -10.943 -10.558 -6.662 1.00 1.12 N ATOM 0 H GLN A 13 -7.322 -9.118 -5.078 1.00 0.39 H new ATOM 0 HA GLN A 13 -6.438 -11.766 -5.591 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -8.527 -9.904 -6.743 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -8.240 -11.478 -7.457 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -8.749 -12.570 -5.301 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -8.983 -11.005 -4.548 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -10.285 -9.830 -6.940 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -11.916 -10.509 -6.965 1.00 1.12 H new ATOM 210 N ASP A 14 -5.277 -9.493 -7.488 1.00 0.54 N ATOM 211 CA ASP A 14 -4.327 -9.209 -8.551 1.00 0.71 C ATOM 212 C ASP A 14 -3.016 -9.956 -8.311 1.00 0.68 C ATOM 213 O ASP A 14 -2.237 -10.188 -9.238 1.00 0.90 O ATOM 214 CB ASP A 14 -4.103 -7.695 -8.631 1.00 0.87 C ATOM 215 CG ASP A 14 -2.637 -7.295 -8.645 1.00 1.26 C ATOM 216 OD1 ASP A 14 -2.040 -7.185 -7.554 1.00 1.58 O ATOM 217 OD2 ASP A 14 -2.084 -7.076 -9.739 1.00 1.84 O ATOM 0 H ASP A 14 -5.489 -8.691 -6.894 1.00 0.54 H new ATOM 0 HA ASP A 14 -4.727 -9.555 -9.504 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -4.584 -7.312 -9.531 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -4.593 -7.219 -7.782 1.00 0.87 H new ATOM 222 N GLY A 15 -2.798 -10.357 -7.066 1.00 0.51 N ATOM 223 CA GLY A 15 -1.592 -11.079 -6.724 1.00 0.60 C ATOM 224 C GLY A 15 -0.777 -10.345 -5.685 1.00 0.50 C ATOM 225 O GLY A 15 0.102 -10.921 -5.042 1.00 0.68 O ATOM 0 H GLY A 15 -3.436 -10.194 -6.287 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -1.854 -12.068 -6.349 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -0.990 -11.227 -7.621 1.00 0.60 H new ATOM 229 N SER A 16 -1.073 -9.069 -5.516 1.00 0.37 N ATOM 230 CA SER A 16 -0.364 -8.247 -4.560 1.00 0.31 C ATOM 231 C SER A 16 -1.131 -8.149 -3.250 1.00 0.23 C ATOM 232 O SER A 16 -2.019 -8.952 -2.969 1.00 0.26 O ATOM 233 CB SER A 16 -0.145 -6.853 -5.134 1.00 0.41 C ATOM 234 OG SER A 16 0.313 -6.917 -6.473 1.00 0.91 O ATOM 0 H SER A 16 -1.804 -8.580 -6.033 1.00 0.37 H new ATOM 0 HA SER A 16 0.601 -8.713 -4.360 1.00 0.31 H new ATOM 0 HB2 SER A 16 -1.077 -6.289 -5.092 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.581 -6.315 -4.524 1.00 0.41 H new ATOM 0 HG SER A 16 -0.454 -6.993 -7.078 1.00 0.91 H new ATOM 240 N LYS A 17 -0.766 -7.168 -2.445 1.00 0.21 N ATOM 241 CA LYS A 17 -1.429 -6.914 -1.182 1.00 0.22 C ATOM 242 C LYS A 17 -1.285 -5.435 -0.839 1.00 0.28 C ATOM 243 O LYS A 17 -0.303 -4.801 -1.223 1.00 0.52 O ATOM 244 CB LYS A 17 -0.816 -7.787 -0.081 1.00 0.28 C ATOM 245 CG LYS A 17 -1.502 -7.635 1.262 1.00 0.66 C ATOM 246 CD LYS A 17 -2.066 -8.952 1.768 1.00 0.84 C ATOM 247 CE LYS A 17 -0.970 -9.915 2.177 1.00 1.06 C ATOM 248 NZ LYS A 17 -1.523 -11.198 2.680 1.00 1.30 N ATOM 0 H LYS A 17 -0.001 -6.525 -2.650 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.487 -7.164 -1.261 1.00 0.22 H new ATOM 0 HB2 LYS A 17 -0.863 -8.832 -0.388 1.00 0.28 H new ATOM 0 HB3 LYS A 17 0.239 -7.534 0.028 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -0.791 -7.242 1.989 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -2.307 -6.905 1.177 1.00 0.66 H new ATOM 0 HD2 LYS A 17 -2.720 -8.764 2.619 1.00 0.84 H new ATOM 0 HD3 LYS A 17 -2.678 -9.408 0.990 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -0.320 -10.109 1.324 1.00 1.06 H new ATOM 0 HE3 LYS A 17 -0.353 -9.457 2.950 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -0.773 -11.918 2.693 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 -1.891 -11.064 3.643 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -2.293 -11.512 2.056 1.00 1.30 H new ATOM 262 N VAL A 18 -2.259 -4.871 -0.147 1.00 0.20 N ATOM 263 CA VAL A 18 -2.188 -3.467 0.219 1.00 0.23 C ATOM 264 C VAL A 18 -2.133 -3.302 1.733 1.00 0.21 C ATOM 265 O VAL A 18 -2.893 -3.934 2.466 1.00 0.25 O ATOM 266 CB VAL A 18 -3.368 -2.661 -0.377 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.699 -3.182 0.115 1.00 0.31 C ATOM 268 CG2 VAL A 18 -3.228 -1.180 -0.070 1.00 0.34 C ATOM 0 H VAL A 18 -3.099 -5.356 0.170 1.00 0.20 H new ATOM 0 HA VAL A 18 -1.267 -3.066 -0.205 1.00 0.23 H new ATOM 0 HB VAL A 18 -3.337 -2.791 -1.459 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.505 -2.593 -0.323 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.812 -4.226 -0.178 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.742 -3.103 1.201 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -4.070 -0.638 -0.500 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -3.215 -1.032 1.010 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -2.298 -0.806 -0.499 1.00 0.34 H new ATOM 278 N HIS A 19 -1.204 -2.480 2.201 1.00 0.22 N ATOM 279 CA HIS A 19 -1.076 -2.209 3.626 1.00 0.22 C ATOM 280 C HIS A 19 -1.659 -0.841 3.927 1.00 0.23 C ATOM 281 O HIS A 19 -1.026 0.180 3.666 1.00 0.31 O ATOM 282 CB HIS A 19 0.388 -2.244 4.086 1.00 0.29 C ATOM 283 CG HIS A 19 1.210 -3.350 3.495 1.00 0.28 C ATOM 284 ND1 HIS A 19 0.767 -4.649 3.363 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.461 -3.325 2.989 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.713 -5.378 2.795 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.757 -4.599 2.558 1.00 0.39 N ATOM 0 H HIS A 19 -0.528 -1.990 1.615 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.617 -2.987 4.165 1.00 0.22 H new ATOM 0 HB2 HIS A 19 0.855 -1.291 3.836 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.410 -2.335 5.172 1.00 0.29 H new ATOM 0 HD2 HIS A 19 3.111 -2.464 2.932 1.00 0.32 H new ATOM 0 HE1 HIS A 19 1.645 -6.431 2.564 1.00 0.39 H new ATOM 0 HE2 HIS A 19 3.634 -4.893 2.128 1.00 0.39 H new ATOM 296 N VAL A 20 -2.859 -0.819 4.461 1.00 0.20 N ATOM 297 CA VAL A 20 -3.555 0.431 4.710 1.00 0.27 C ATOM 298 C VAL A 20 -3.226 0.932 6.101 1.00 0.29 C ATOM 299 O VAL A 20 -3.521 0.278 7.105 1.00 0.35 O ATOM 300 CB VAL A 20 -5.080 0.266 4.566 1.00 0.35 C ATOM 301 CG1 VAL A 20 -5.731 1.600 4.257 1.00 0.57 C ATOM 302 CG2 VAL A 20 -5.407 -0.759 3.492 1.00 0.73 C ATOM 0 H VAL A 20 -3.378 -1.654 4.733 1.00 0.20 H new ATOM 0 HA VAL A 20 -3.221 1.155 3.967 1.00 0.27 H new ATOM 0 HB VAL A 20 -5.480 -0.096 5.513 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -6.808 1.465 4.159 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -5.526 2.301 5.066 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -5.328 1.994 3.324 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -6.489 -0.862 3.405 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.996 -0.430 2.538 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.972 -1.721 3.762 1.00 0.73 H new ATOM 312 N PHE A 21 -2.604 2.090 6.154 1.00 0.34 N ATOM 313 CA PHE A 21 -2.108 2.624 7.402 1.00 0.41 C ATOM 314 C PHE A 21 -3.129 3.563 8.035 1.00 0.50 C ATOM 315 O PHE A 21 -4.007 4.096 7.354 1.00 0.57 O ATOM 316 CB PHE A 21 -0.799 3.381 7.164 1.00 0.46 C ATOM 317 CG PHE A 21 0.195 2.655 6.295 1.00 0.42 C ATOM 318 CD1 PHE A 21 0.864 1.546 6.785 1.00 0.46 C ATOM 319 CD2 PHE A 21 0.447 3.061 4.991 1.00 0.45 C ATOM 320 CE1 PHE A 21 1.764 0.856 6.000 1.00 0.50 C ATOM 321 CE2 PHE A 21 1.347 2.371 4.200 1.00 0.49 C ATOM 322 CZ PHE A 21 2.052 1.361 4.680 1.00 0.52 C ATOM 0 H PHE A 21 -2.430 2.682 5.342 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.931 1.790 8.081 1.00 0.41 H new ATOM 0 HB2 PHE A 21 -1.029 4.343 6.705 1.00 0.46 H new ATOM 0 HB3 PHE A 21 -0.335 3.590 8.128 1.00 0.46 H new ATOM 0 HD1 PHE A 21 0.678 1.217 7.797 1.00 0.46 H new ATOM 0 HD2 PHE A 21 -0.065 3.924 4.591 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.242 -0.041 6.365 1.00 0.50 H new ATOM 0 HE2 PHE A 21 1.477 2.663 3.168 1.00 0.49 H new ATOM 0 HZ PHE A 21 2.838 0.917 4.088 1.00 0.52 H new ATOM 332 N LYS A 22 -2.988 3.771 9.338 1.00 0.56 N ATOM 333 CA LYS A 22 -3.765 4.772 10.065 1.00 0.69 C ATOM 334 C LYS A 22 -3.254 6.161 9.697 1.00 0.82 C ATOM 335 O LYS A 22 -3.794 7.183 10.118 1.00 1.03 O ATOM 336 CB LYS A 22 -3.629 4.546 11.576 1.00 0.78 C ATOM 337 CG LYS A 22 -4.062 3.159 12.032 1.00 0.90 C ATOM 338 CD LYS A 22 -3.683 2.885 13.484 1.00 1.14 C ATOM 339 CE LYS A 22 -2.172 2.897 13.679 1.00 1.17 C ATOM 340 NZ LYS A 22 -1.779 2.508 15.060 1.00 1.77 N ATOM 0 H LYS A 22 -2.333 3.252 9.922 1.00 0.56 H new ATOM 0 HA LYS A 22 -4.817 4.686 9.794 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -2.590 4.706 11.866 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -4.225 5.293 12.101 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -5.141 3.061 11.915 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -3.602 2.407 11.390 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -4.140 3.636 14.128 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -4.083 1.918 13.789 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -1.710 2.214 12.966 1.00 1.17 H new ATOM 0 HE3 LYS A 22 -1.787 3.893 13.461 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 -0.863 2.015 15.035 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 -1.698 3.360 15.651 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -2.501 1.876 15.461 1.00 1.77 H new ATOM 354 N ASP A 23 -2.192 6.161 8.897 1.00 0.84 N ATOM 355 CA ASP A 23 -1.554 7.375 8.416 1.00 1.06 C ATOM 356 C ASP A 23 -2.434 8.073 7.384 1.00 1.15 C ATOM 357 O ASP A 23 -2.365 9.292 7.210 1.00 1.40 O ATOM 358 CB ASP A 23 -0.205 7.009 7.798 1.00 1.14 C ATOM 359 CG ASP A 23 0.543 8.203 7.245 1.00 1.26 C ATOM 360 OD1 ASP A 23 1.180 8.918 8.036 1.00 1.41 O ATOM 361 OD2 ASP A 23 0.467 8.447 6.024 1.00 1.83 O ATOM 0 H ASP A 23 -1.747 5.306 8.562 1.00 0.84 H new ATOM 0 HA ASP A 23 -1.406 8.061 9.250 1.00 1.06 H new ATOM 0 HB2 ASP A 23 0.412 6.520 8.552 1.00 1.14 H new ATOM 0 HB3 ASP A 23 -0.364 6.286 6.998 1.00 1.14 H new ATOM 366 N GLY A 24 -3.277 7.292 6.719 1.00 1.05 N ATOM 367 CA GLY A 24 -4.164 7.842 5.718 1.00 1.21 C ATOM 368 C GLY A 24 -3.884 7.297 4.333 1.00 1.09 C ATOM 369 O GLY A 24 -4.711 7.426 3.431 1.00 1.27 O ATOM 0 H GLY A 24 -3.360 6.285 6.858 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -5.196 7.620 5.990 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -4.064 8.927 5.705 1.00 1.21 H new ATOM 373 N LYS A 25 -2.733 6.661 4.166 1.00 0.85 N ATOM 374 CA LYS A 25 -2.337 6.151 2.865 1.00 0.76 C ATOM 375 C LYS A 25 -2.243 4.637 2.878 1.00 0.55 C ATOM 376 O LYS A 25 -2.484 3.996 3.906 1.00 0.49 O ATOM 377 CB LYS A 25 -1.009 6.739 2.431 1.00 0.92 C ATOM 378 CG LYS A 25 0.119 6.452 3.391 1.00 1.38 C ATOM 379 CD LYS A 25 1.445 6.703 2.725 1.00 1.95 C ATOM 380 CE LYS A 25 2.591 6.553 3.704 1.00 2.74 C ATOM 381 NZ LYS A 25 2.622 7.665 4.689 1.00 3.23 N ATOM 0 H LYS A 25 -2.061 6.487 4.913 1.00 0.85 H new ATOM 0 HA LYS A 25 -3.105 6.450 2.152 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -0.749 6.344 1.449 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -1.117 7.818 2.322 1.00 0.92 H new ATOM 0 HG2 LYS A 25 0.023 7.082 4.275 1.00 1.38 H new ATOM 0 HG3 LYS A 25 0.064 5.417 3.729 1.00 1.38 H new ATOM 0 HD2 LYS A 25 1.577 6.005 1.898 1.00 1.95 H new ATOM 0 HD3 LYS A 25 1.456 7.707 2.300 1.00 1.95 H new ATOM 0 HE2 LYS A 25 2.498 5.603 4.230 1.00 2.74 H new ATOM 0 HE3 LYS A 25 3.534 6.524 3.158 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 3.343 7.468 5.412 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 2.854 8.554 4.202 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 1.691 7.752 5.143 1.00 3.23 H new ATOM 395 N MET A 26 -1.883 4.068 1.736 1.00 0.53 N ATOM 396 CA MET A 26 -1.801 2.624 1.601 1.00 0.43 C ATOM 397 C MET A 26 -0.492 2.224 0.940 1.00 0.50 C ATOM 398 O MET A 26 -0.096 2.789 -0.079 1.00 0.90 O ATOM 399 CB MET A 26 -2.987 2.090 0.799 1.00 0.52 C ATOM 400 CG MET A 26 -4.328 2.521 1.361 1.00 0.54 C ATOM 401 SD MET A 26 -5.724 1.617 0.655 1.00 0.84 S ATOM 402 CE MET A 26 -5.613 2.091 -1.061 1.00 1.06 C ATOM 0 H MET A 26 -1.643 4.586 0.891 1.00 0.53 H new ATOM 0 HA MET A 26 -1.834 2.185 2.598 1.00 0.43 H new ATOM 0 HB2 MET A 26 -2.905 2.433 -0.232 1.00 0.52 H new ATOM 0 HB3 MET A 26 -2.942 1.001 0.777 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.323 2.381 2.442 1.00 0.54 H new ATOM 0 HG3 MET A 26 -4.465 3.587 1.178 1.00 0.54 H new ATOM 0 HE1 MET A 26 -6.599 2.381 -1.423 1.00 1.06 H new ATOM 0 HE2 MET A 26 -4.927 2.932 -1.163 1.00 1.06 H new ATOM 0 HE3 MET A 26 -5.245 1.250 -1.648 1.00 1.06 H new ATOM 412 N GLY A 27 0.179 1.251 1.535 1.00 0.39 N ATOM 413 CA GLY A 27 1.456 0.806 1.030 1.00 0.45 C ATOM 414 C GLY A 27 1.320 -0.350 0.067 1.00 0.37 C ATOM 415 O GLY A 27 0.589 -1.307 0.333 1.00 0.42 O ATOM 0 H GLY A 27 -0.144 0.758 2.368 1.00 0.39 H new ATOM 0 HA2 GLY A 27 1.956 1.636 0.530 1.00 0.45 H new ATOM 0 HA3 GLY A 27 2.091 0.508 1.865 1.00 0.45 H new ATOM 419 N MET A 28 2.035 -0.269 -1.041 1.00 0.45 N ATOM 420 CA MET A 28 1.953 -1.285 -2.075 1.00 0.48 C ATOM 421 C MET A 28 3.099 -2.276 -1.975 1.00 0.46 C ATOM 422 O MET A 28 4.256 -1.928 -2.203 1.00 0.57 O ATOM 423 CB MET A 28 1.948 -0.633 -3.458 1.00 0.62 C ATOM 424 CG MET A 28 0.718 -0.971 -4.279 1.00 0.73 C ATOM 425 SD MET A 28 -0.802 -0.565 -3.420 1.00 0.76 S ATOM 426 CE MET A 28 -1.367 -2.177 -2.895 1.00 0.41 C ATOM 0 H MET A 28 2.681 0.493 -1.248 1.00 0.45 H new ATOM 0 HA MET A 28 1.021 -1.831 -1.929 1.00 0.48 H new ATOM 0 HB2 MET A 28 2.012 0.449 -3.342 1.00 0.62 H new ATOM 0 HB3 MET A 28 2.838 -0.948 -4.003 1.00 0.62 H new ATOM 0 HG2 MET A 28 0.755 -0.430 -5.225 1.00 0.73 H new ATOM 0 HG3 MET A 28 0.725 -2.034 -4.519 1.00 0.73 H new ATOM 0 HE1 MET A 28 -2.457 -2.194 -2.880 1.00 0.41 H new ATOM 0 HE2 MET A 28 -1.002 -2.934 -3.589 1.00 0.41 H new ATOM 0 HE3 MET A 28 -0.988 -2.388 -1.895 1.00 0.41 H new ATOM 436 N GLU A 29 2.764 -3.498 -1.603 1.00 0.41 N ATOM 437 CA GLU A 29 3.695 -4.609 -1.668 1.00 0.45 C ATOM 438 C GLU A 29 2.914 -5.900 -1.704 1.00 0.50 C ATOM 439 O GLU A 29 2.026 -6.111 -0.878 1.00 0.80 O ATOM 440 CB GLU A 29 4.663 -4.644 -0.477 1.00 0.52 C ATOM 441 CG GLU A 29 5.693 -5.744 -0.585 1.00 0.90 C ATOM 442 CD GLU A 29 6.456 -5.653 -1.886 1.00 1.66 C ATOM 443 OE1 GLU A 29 5.922 -6.111 -2.911 1.00 2.22 O ATOM 444 OE2 GLU A 29 7.577 -5.106 -1.889 1.00 2.06 O ATOM 0 H GLU A 29 1.841 -3.748 -1.248 1.00 0.41 H new ATOM 0 HA GLU A 29 4.293 -4.482 -2.570 1.00 0.45 H new ATOM 0 HB2 GLU A 29 5.172 -3.683 -0.402 1.00 0.52 H new ATOM 0 HB3 GLU A 29 4.094 -4.776 0.443 1.00 0.52 H new ATOM 0 HG2 GLU A 29 6.388 -5.679 0.252 1.00 0.90 H new ATOM 0 HG3 GLU A 29 5.201 -6.714 -0.516 1.00 0.90 H new ATOM 451 N ASN A 30 3.233 -6.763 -2.653 1.00 0.49 N ATOM 452 CA ASN A 30 2.562 -8.042 -2.724 1.00 0.57 C ATOM 453 C ASN A 30 2.929 -8.860 -1.501 1.00 0.57 C ATOM 454 O ASN A 30 3.941 -8.596 -0.856 1.00 0.72 O ATOM 455 CB ASN A 30 2.867 -8.796 -4.032 1.00 0.74 C ATOM 456 CG ASN A 30 4.307 -9.269 -4.220 1.00 0.87 C ATOM 457 OD1 ASN A 30 4.536 -10.310 -4.824 1.00 1.56 O ATOM 458 ND2 ASN A 30 5.285 -8.521 -3.753 1.00 1.08 N ATOM 0 H ASN A 30 3.939 -6.603 -3.371 1.00 0.49 H new ATOM 0 HA ASN A 30 1.486 -7.870 -2.732 1.00 0.57 H new ATOM 0 HB2 ASN A 30 2.211 -9.665 -4.087 1.00 0.74 H new ATOM 0 HB3 ASN A 30 2.608 -8.148 -4.869 1.00 0.74 H new ATOM 0 HD21 ASN A 30 6.255 -8.805 -3.891 1.00 1.08 H new ATOM 0 HD22 ASN A 30 5.073 -7.658 -3.253 1.00 1.08 H new ATOM 465 N LYS A 31 2.097 -9.832 -1.169 1.00 0.60 N ATOM 466 CA LYS A 31 2.277 -10.607 0.065 1.00 0.67 C ATOM 467 C LYS A 31 3.627 -11.316 0.100 1.00 0.81 C ATOM 468 O LYS A 31 4.062 -11.791 1.146 1.00 0.99 O ATOM 469 CB LYS A 31 1.144 -11.625 0.274 1.00 0.82 C ATOM 470 CG LYS A 31 0.863 -12.551 -0.902 1.00 0.89 C ATOM 471 CD LYS A 31 0.012 -11.874 -1.961 1.00 1.58 C ATOM 472 CE LYS A 31 -0.867 -12.869 -2.712 1.00 2.00 C ATOM 473 NZ LYS A 31 -1.915 -13.474 -1.844 1.00 2.72 N ATOM 0 H LYS A 31 1.290 -10.109 -1.729 1.00 0.60 H new ATOM 0 HA LYS A 31 2.246 -9.888 0.883 1.00 0.67 H new ATOM 0 HB2 LYS A 31 1.385 -12.236 1.144 1.00 0.82 H new ATOM 0 HB3 LYS A 31 0.230 -11.080 0.510 1.00 0.82 H new ATOM 0 HG2 LYS A 31 1.806 -12.873 -1.344 1.00 0.89 H new ATOM 0 HG3 LYS A 31 0.355 -13.447 -0.546 1.00 0.89 H new ATOM 0 HD2 LYS A 31 -0.617 -11.118 -1.491 1.00 1.58 H new ATOM 0 HD3 LYS A 31 0.659 -11.356 -2.669 1.00 1.58 H new ATOM 0 HE2 LYS A 31 -1.343 -12.365 -3.553 1.00 2.00 H new ATOM 0 HE3 LYS A 31 -0.242 -13.660 -3.126 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 -1.965 -14.497 -2.022 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 -1.677 -13.308 -0.845 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 -2.836 -13.040 -2.057 1.00 2.72 H new ATOM 487 N PHE A 32 4.281 -11.371 -1.046 1.00 0.88 N ATOM 488 CA PHE A 32 5.581 -12.004 -1.161 1.00 1.15 C ATOM 489 C PHE A 32 6.717 -11.021 -0.850 1.00 1.25 C ATOM 490 O PHE A 32 7.873 -11.427 -0.741 1.00 1.58 O ATOM 491 CB PHE A 32 5.726 -12.587 -2.568 1.00 1.33 C ATOM 492 CG PHE A 32 4.529 -13.406 -2.958 1.00 1.42 C ATOM 493 CD1 PHE A 32 4.298 -14.636 -2.367 1.00 1.57 C ATOM 494 CD2 PHE A 32 3.660 -12.965 -3.942 1.00 1.55 C ATOM 495 CE1 PHE A 32 3.220 -15.408 -2.740 1.00 1.72 C ATOM 496 CE2 PHE A 32 2.580 -13.738 -4.325 1.00 1.79 C ATOM 497 CZ PHE A 32 2.276 -14.875 -3.634 1.00 1.84 C ATOM 0 H PHE A 32 3.928 -10.980 -1.919 1.00 0.88 H new ATOM 0 HA PHE A 32 5.651 -12.806 -0.426 1.00 1.15 H new ATOM 0 HB2 PHE A 32 5.862 -11.777 -3.285 1.00 1.33 H new ATOM 0 HB3 PHE A 32 6.621 -13.207 -2.614 1.00 1.33 H new ATOM 0 HD1 PHE A 32 4.972 -14.995 -1.603 1.00 1.57 H new ATOM 0 HD2 PHE A 32 3.828 -12.008 -4.414 1.00 1.55 H new ATOM 0 HE1 PHE A 32 3.102 -16.409 -2.351 1.00 1.72 H new ATOM 0 HE2 PHE A 32 1.977 -13.442 -5.171 1.00 1.79 H new ATOM 0 HZ PHE A 32 1.321 -15.360 -3.773 1.00 1.84 H new ATOM 507 N GLY A 33 6.391 -9.726 -0.712 1.00 1.02 N ATOM 508 CA GLY A 33 7.393 -8.735 -0.364 1.00 1.13 C ATOM 509 C GLY A 33 8.458 -8.587 -1.429 1.00 1.18 C ATOM 510 O GLY A 33 9.601 -8.235 -1.133 1.00 1.33 O ATOM 0 H GLY A 33 5.449 -9.354 -0.837 1.00 1.02 H new ATOM 0 HA2 GLY A 33 6.907 -7.772 -0.205 1.00 1.13 H new ATOM 0 HA3 GLY A 33 7.863 -9.014 0.579 1.00 1.13 H new ATOM 514 N LYS A 34 8.086 -8.878 -2.663 1.00 1.09 N ATOM 515 CA LYS A 34 8.973 -8.672 -3.798 1.00 1.16 C ATOM 516 C LYS A 34 8.652 -7.333 -4.406 1.00 1.09 C ATOM 517 O LYS A 34 7.542 -7.128 -4.887 1.00 1.06 O ATOM 518 CB LYS A 34 8.794 -9.757 -4.841 1.00 1.21 C ATOM 519 CG LYS A 34 9.911 -9.840 -5.878 1.00 1.70 C ATOM 520 CD LYS A 34 11.298 -9.805 -5.248 1.00 1.87 C ATOM 521 CE LYS A 34 11.509 -10.936 -4.258 1.00 1.99 C ATOM 522 NZ LYS A 34 12.815 -10.822 -3.553 1.00 2.39 N ATOM 0 H LYS A 34 7.172 -9.259 -2.907 1.00 1.09 H new ATOM 0 HA LYS A 34 10.007 -8.707 -3.455 1.00 1.16 H new ATOM 0 HB2 LYS A 34 8.716 -10.719 -4.334 1.00 1.21 H new ATOM 0 HB3 LYS A 34 7.849 -9.592 -5.358 1.00 1.21 H new ATOM 0 HG2 LYS A 34 9.800 -10.759 -6.453 1.00 1.70 H new ATOM 0 HG3 LYS A 34 9.813 -9.011 -6.579 1.00 1.70 H new ATOM 0 HD2 LYS A 34 12.053 -9.866 -6.032 1.00 1.87 H new ATOM 0 HD3 LYS A 34 11.441 -8.850 -4.742 1.00 1.87 H new ATOM 0 HE2 LYS A 34 10.701 -10.934 -3.527 1.00 1.99 H new ATOM 0 HE3 LYS A 34 11.462 -11.891 -4.782 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 12.920 -11.613 -2.886 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 13.588 -10.850 -4.248 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 12.851 -9.923 -3.031 1.00 2.39 H new ATOM 536 N SER A 35 9.662 -6.491 -4.446 1.00 1.24 N ATOM 537 CA SER A 35 9.504 -5.042 -4.604 1.00 1.24 C ATOM 538 C SER A 35 8.455 -4.691 -5.653 1.00 1.03 C ATOM 539 O SER A 35 8.729 -4.671 -6.858 1.00 1.11 O ATOM 540 CB SER A 35 10.845 -4.384 -4.950 1.00 1.52 C ATOM 541 OG SER A 35 10.773 -2.969 -4.837 1.00 2.05 O ATOM 0 H SER A 35 10.635 -6.788 -4.369 1.00 1.24 H new ATOM 0 HA SER A 35 9.155 -4.652 -3.648 1.00 1.24 H new ATOM 0 HB2 SER A 35 11.621 -4.765 -4.286 1.00 1.52 H new ATOM 0 HB3 SER A 35 11.134 -4.655 -5.965 1.00 1.52 H new ATOM 0 HG SER A 35 11.643 -2.578 -5.062 1.00 2.05 H new ATOM 547 N MET A 36 7.245 -4.449 -5.184 1.00 0.86 N ATOM 548 CA MET A 36 6.155 -4.065 -6.052 1.00 0.70 C ATOM 549 C MET A 36 5.828 -2.599 -5.837 1.00 0.69 C ATOM 550 O MET A 36 5.929 -2.082 -4.726 1.00 0.94 O ATOM 551 CB MET A 36 4.933 -4.959 -5.797 1.00 0.58 C ATOM 552 CG MET A 36 3.792 -4.749 -6.781 1.00 0.87 C ATOM 553 SD MET A 36 2.637 -3.463 -6.269 1.00 0.90 S ATOM 554 CE MET A 36 1.972 -4.209 -4.787 1.00 0.45 C ATOM 0 H MET A 36 6.994 -4.513 -4.197 1.00 0.86 H new ATOM 0 HA MET A 36 6.450 -4.200 -7.093 1.00 0.70 H new ATOM 0 HB2 MET A 36 5.245 -6.003 -5.837 1.00 0.58 H new ATOM 0 HB3 MET A 36 4.566 -4.775 -4.787 1.00 0.58 H new ATOM 0 HG2 MET A 36 4.205 -4.490 -7.756 1.00 0.87 H new ATOM 0 HG3 MET A 36 3.250 -5.687 -6.904 1.00 0.87 H new ATOM 0 HE1 MET A 36 0.892 -4.319 -4.888 1.00 0.45 H new ATOM 0 HE2 MET A 36 2.424 -5.190 -4.639 1.00 0.45 H new ATOM 0 HE3 MET A 36 2.194 -3.574 -3.929 1.00 0.45 H new ATOM 564 N ASN A 37 5.467 -1.932 -6.912 1.00 0.61 N ATOM 565 CA ASN A 37 5.220 -0.505 -6.884 1.00 0.63 C ATOM 566 C ASN A 37 3.956 -0.188 -7.654 1.00 0.51 C ATOM 567 O ASN A 37 3.573 -0.927 -8.562 1.00 0.64 O ATOM 568 CB ASN A 37 6.413 0.248 -7.475 1.00 0.87 C ATOM 569 CG ASN A 37 6.911 -0.375 -8.763 1.00 1.13 C ATOM 570 OD1 ASN A 37 6.474 -0.018 -9.858 1.00 1.92 O ATOM 571 ND2 ASN A 37 7.831 -1.319 -8.631 1.00 1.15 N ATOM 0 H ASN A 37 5.337 -2.361 -7.828 1.00 0.61 H new ATOM 0 HA ASN A 37 5.090 -0.185 -5.850 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.129 1.283 -7.662 1.00 0.87 H new ATOM 0 HB3 ASN A 37 7.224 0.267 -6.747 1.00 0.87 H new ATOM 0 HD21 ASN A 37 8.208 -1.783 -9.457 1.00 1.15 H new ATOM 0 HD22 ASN A 37 8.163 -1.582 -7.703 1.00 1.15 H new ATOM 578 N MET A 38 3.301 0.898 -7.290 1.00 0.50 N ATOM 579 CA MET A 38 2.045 1.258 -7.918 1.00 0.52 C ATOM 580 C MET A 38 1.921 2.760 -8.076 1.00 0.58 C ATOM 581 O MET A 38 2.103 3.513 -7.119 1.00 0.63 O ATOM 582 CB MET A 38 0.871 0.707 -7.108 1.00 0.54 C ATOM 583 CG MET A 38 -0.487 1.162 -7.610 1.00 0.74 C ATOM 584 SD MET A 38 -1.849 0.124 -7.035 1.00 0.73 S ATOM 585 CE MET A 38 -1.226 -1.523 -7.360 1.00 0.76 C ATOM 0 H MET A 38 3.616 1.543 -6.566 1.00 0.50 H new ATOM 0 HA MET A 38 2.026 0.815 -8.914 1.00 0.52 H new ATOM 0 HB2 MET A 38 0.908 -0.382 -7.126 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.984 1.012 -6.068 1.00 0.54 H new ATOM 0 HG2 MET A 38 -0.661 2.188 -7.286 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.480 1.168 -8.700 1.00 0.74 H new ATOM 0 HE1 MET A 38 -2.061 -2.196 -7.554 1.00 0.76 H new ATOM 0 HE2 MET A 38 -0.570 -1.499 -8.230 1.00 0.76 H new ATOM 0 HE3 MET A 38 -0.667 -1.878 -6.494 1.00 0.76 H new ATOM 595 N PRO A 39 1.623 3.205 -9.301 1.00 0.67 N ATOM 596 CA PRO A 39 1.387 4.609 -9.610 1.00 0.79 C ATOM 597 C PRO A 39 0.000 5.053 -9.157 1.00 0.70 C ATOM 598 O PRO A 39 -0.765 4.263 -8.598 1.00 0.79 O ATOM 599 CB PRO A 39 1.503 4.675 -11.145 1.00 0.99 C ATOM 600 CG PRO A 39 1.925 3.306 -11.583 1.00 1.06 C ATOM 601 CD PRO A 39 1.500 2.371 -10.496 1.00 0.75 C ATOM 0 HA PRO A 39 2.090 5.268 -9.100 1.00 0.79 H new ATOM 0 HB2 PRO A 39 0.551 4.954 -11.597 1.00 0.99 H new ATOM 0 HB3 PRO A 39 2.233 5.425 -11.450 1.00 0.99 H new ATOM 0 HG2 PRO A 39 1.458 3.039 -12.531 1.00 1.06 H new ATOM 0 HG3 PRO A 39 3.003 3.261 -11.736 1.00 1.06 H new ATOM 0 HD2 PRO A 39 0.480 2.016 -10.641 1.00 0.75 H new ATOM 0 HD3 PRO A 39 2.140 1.490 -10.444 1.00 0.75 H new ATOM 609 N GLU A 40 -0.319 6.312 -9.398 1.00 0.75 N ATOM 610 CA GLU A 40 -1.594 6.864 -8.984 1.00 0.81 C ATOM 611 C GLU A 40 -2.688 6.491 -9.983 1.00 0.68 C ATOM 612 O GLU A 40 -2.496 6.593 -11.196 1.00 0.79 O ATOM 613 CB GLU A 40 -1.481 8.383 -8.871 1.00 1.09 C ATOM 614 CG GLU A 40 -2.721 9.060 -8.320 1.00 1.50 C ATOM 615 CD GLU A 40 -2.658 10.564 -8.462 1.00 2.02 C ATOM 616 OE1 GLU A 40 -2.904 11.063 -9.579 1.00 2.58 O ATOM 617 OE2 GLU A 40 -2.360 11.251 -7.465 1.00 2.41 O ATOM 0 H GLU A 40 0.291 6.973 -9.880 1.00 0.75 H new ATOM 0 HA GLU A 40 -1.861 6.449 -8.012 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -0.633 8.626 -8.231 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -1.264 8.794 -9.857 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -3.601 8.684 -8.841 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -2.838 8.800 -7.268 1.00 1.50 H new ATOM 624 N GLY A 41 -3.829 6.057 -9.464 1.00 0.68 N ATOM 625 CA GLY A 41 -4.959 5.731 -10.310 1.00 0.66 C ATOM 626 C GLY A 41 -4.953 4.289 -10.781 1.00 0.58 C ATOM 627 O GLY A 41 -5.177 4.013 -11.958 1.00 0.76 O ATOM 0 H GLY A 41 -3.992 5.924 -8.466 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -5.882 5.925 -9.764 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -4.958 6.390 -11.178 1.00 0.66 H new ATOM 631 N LYS A 42 -4.678 3.373 -9.865 1.00 0.50 N ATOM 632 CA LYS A 42 -4.722 1.947 -10.167 1.00 0.47 C ATOM 633 C LYS A 42 -5.926 1.285 -9.509 1.00 0.40 C ATOM 634 O LYS A 42 -6.315 1.653 -8.401 1.00 0.43 O ATOM 635 CB LYS A 42 -3.439 1.268 -9.699 1.00 0.58 C ATOM 636 CG LYS A 42 -2.265 1.463 -10.640 1.00 0.78 C ATOM 637 CD LYS A 42 -2.421 0.613 -11.885 1.00 1.21 C ATOM 638 CE LYS A 42 -1.270 0.825 -12.848 1.00 1.43 C ATOM 639 NZ LYS A 42 -1.414 -0.007 -14.069 1.00 2.29 N ATOM 0 H LYS A 42 -4.421 3.591 -8.902 1.00 0.50 H new ATOM 0 HA LYS A 42 -4.815 1.835 -11.247 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -3.172 1.655 -8.715 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -3.626 0.200 -9.582 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -2.189 2.514 -10.920 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -1.338 1.201 -10.130 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -2.474 -0.439 -11.605 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -3.361 0.859 -12.379 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -1.220 1.877 -13.129 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -0.331 0.582 -12.351 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 -0.608 0.165 -14.703 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -1.437 -1.012 -13.803 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -2.298 0.242 -14.557 1.00 2.29 H new ATOM 653 N VAL A 43 -6.506 0.309 -10.194 1.00 0.42 N ATOM 654 CA VAL A 43 -7.625 -0.452 -9.654 1.00 0.41 C ATOM 655 C VAL A 43 -7.116 -1.661 -8.869 1.00 0.39 C ATOM 656 O VAL A 43 -6.457 -2.542 -9.427 1.00 0.54 O ATOM 657 CB VAL A 43 -8.575 -0.934 -10.771 1.00 0.46 C ATOM 658 CG1 VAL A 43 -9.771 -1.668 -10.183 1.00 0.50 C ATOM 659 CG2 VAL A 43 -9.035 0.234 -11.628 1.00 0.51 C ATOM 0 H VAL A 43 -6.218 0.024 -11.130 1.00 0.42 H new ATOM 0 HA VAL A 43 -8.180 0.212 -8.991 1.00 0.41 H new ATOM 0 HB VAL A 43 -8.025 -1.629 -11.406 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -10.427 -1.999 -10.988 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -9.425 -2.534 -9.618 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -10.319 -0.998 -9.520 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -9.704 -0.129 -12.409 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -9.563 0.957 -11.005 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -8.169 0.713 -12.085 1.00 0.51 H new ATOM 669 N MET A 44 -7.402 -1.679 -7.578 1.00 0.31 N ATOM 670 CA MET A 44 -6.998 -2.778 -6.707 1.00 0.31 C ATOM 671 C MET A 44 -8.229 -3.535 -6.224 1.00 0.29 C ATOM 672 O MET A 44 -9.048 -2.974 -5.500 1.00 0.40 O ATOM 673 CB MET A 44 -6.248 -2.236 -5.484 1.00 0.39 C ATOM 674 CG MET A 44 -4.977 -1.463 -5.799 1.00 0.49 C ATOM 675 SD MET A 44 -4.392 -0.523 -4.373 1.00 0.59 S ATOM 676 CE MET A 44 -5.654 0.737 -4.264 1.00 0.69 C ATOM 0 H MET A 44 -7.918 -0.938 -7.103 1.00 0.31 H new ATOM 0 HA MET A 44 -6.347 -3.444 -7.273 1.00 0.31 H new ATOM 0 HB2 MET A 44 -6.920 -1.587 -4.923 1.00 0.39 H new ATOM 0 HB3 MET A 44 -5.995 -3.072 -4.832 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.200 -2.157 -6.120 1.00 0.49 H new ATOM 0 HG3 MET A 44 -5.162 -0.784 -6.631 1.00 0.49 H new ATOM 0 HE1 MET A 44 -5.216 1.659 -3.882 1.00 0.69 H new ATOM 0 HE2 MET A 44 -6.074 0.918 -5.253 1.00 0.69 H new ATOM 0 HE3 MET A 44 -6.443 0.404 -3.590 1.00 0.69 H new ATOM 686 N GLU A 45 -8.378 -4.793 -6.618 1.00 0.32 N ATOM 687 CA GLU A 45 -9.510 -5.579 -6.150 1.00 0.29 C ATOM 688 C GLU A 45 -9.083 -6.487 -5.000 1.00 0.27 C ATOM 689 O GLU A 45 -8.175 -7.312 -5.145 1.00 0.35 O ATOM 690 CB GLU A 45 -10.124 -6.398 -7.283 1.00 0.39 C ATOM 691 CG GLU A 45 -11.527 -6.887 -6.965 1.00 0.39 C ATOM 692 CD GLU A 45 -12.187 -7.592 -8.128 1.00 0.52 C ATOM 693 OE1 GLU A 45 -12.252 -7.003 -9.225 1.00 0.75 O ATOM 694 OE2 GLU A 45 -12.644 -8.739 -7.954 1.00 0.73 O ATOM 0 H GLU A 45 -7.743 -5.283 -7.248 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.274 -4.890 -5.789 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -10.152 -5.792 -8.189 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -9.485 -7.255 -7.493 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.484 -7.566 -6.113 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.142 -6.038 -6.666 1.00 0.39 H new ATOM 701 N THR A 46 -9.743 -6.321 -3.860 1.00 0.22 N ATOM 702 CA THR A 46 -9.389 -7.038 -2.645 1.00 0.26 C ATOM 703 C THR A 46 -9.893 -8.478 -2.668 1.00 0.31 C ATOM 704 O THR A 46 -10.491 -8.926 -3.647 1.00 0.31 O ATOM 705 CB THR A 46 -9.974 -6.337 -1.407 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.403 -6.431 -1.423 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.562 -4.872 -1.365 1.00 0.33 C ATOM 0 H THR A 46 -10.535 -5.688 -3.754 1.00 0.22 H new ATOM 0 HA THR A 46 -8.300 -7.044 -2.593 1.00 0.26 H new ATOM 0 HB THR A 46 -9.583 -6.834 -0.519 1.00 0.32 H new ATOM 0 HG1 THR A 46 -11.760 -6.129 -0.562 1.00 0.37 H new ATOM 0 HG21 THR A 46 -9.989 -4.399 -0.480 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.475 -4.801 -1.326 1.00 0.33 H new ATOM 0 HG23 THR A 46 -9.927 -4.366 -2.259 1.00 0.33 H new ATOM 715 N ARG A 47 -9.654 -9.190 -1.571 1.00 0.46 N ATOM 716 CA ARG A 47 -10.142 -10.553 -1.395 1.00 0.55 C ATOM 717 C ARG A 47 -11.659 -10.633 -1.501 1.00 0.48 C ATOM 718 O ARG A 47 -12.208 -11.665 -1.879 1.00 0.53 O ATOM 719 CB ARG A 47 -9.712 -11.087 -0.029 1.00 0.82 C ATOM 720 CG ARG A 47 -8.378 -11.805 -0.034 1.00 1.00 C ATOM 721 CD ARG A 47 -8.442 -13.057 -0.884 1.00 0.98 C ATOM 722 NE ARG A 47 -9.649 -13.834 -0.600 1.00 1.56 N ATOM 723 CZ ARG A 47 -10.111 -14.810 -1.377 1.00 2.17 C ATOM 724 NH1 ARG A 47 -9.389 -15.244 -2.402 1.00 2.46 N ATOM 725 NH2 ARG A 47 -11.280 -15.376 -1.100 1.00 3.05 N ATOM 0 H ARG A 47 -9.116 -8.838 -0.779 1.00 0.46 H new ATOM 0 HA ARG A 47 -9.711 -11.157 -2.193 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -9.662 -10.256 0.674 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -10.478 -11.770 0.339 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -7.604 -11.140 -0.417 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -8.098 -12.067 0.986 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -8.423 -12.784 -1.939 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -7.560 -13.670 -0.698 1.00 0.98 H new ATOM 0 HE ARG A 47 -10.170 -13.613 0.249 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -8.478 -14.829 -2.596 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -9.745 -15.992 -2.996 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -11.820 -15.062 -0.294 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -11.638 -16.125 -1.693 1.00 3.05 H new ATOM 739 N ASP A 48 -12.330 -9.543 -1.173 1.00 0.45 N ATOM 740 CA ASP A 48 -13.786 -9.528 -1.141 1.00 0.50 C ATOM 741 C ASP A 48 -14.352 -8.985 -2.444 1.00 0.41 C ATOM 742 O ASP A 48 -15.541 -8.679 -2.535 1.00 0.54 O ATOM 743 CB ASP A 48 -14.285 -8.688 0.037 1.00 0.63 C ATOM 744 CG ASP A 48 -13.731 -9.167 1.360 1.00 1.33 C ATOM 745 OD1 ASP A 48 -14.201 -10.212 1.861 1.00 1.66 O ATOM 746 OD2 ASP A 48 -12.836 -8.496 1.914 1.00 2.02 O ATOM 0 H ASP A 48 -11.892 -8.656 -0.925 1.00 0.45 H new ATOM 0 HA ASP A 48 -14.131 -10.554 -1.016 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -14.002 -7.647 -0.117 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -15.374 -8.721 0.068 1.00 0.63 H new ATOM 751 N GLY A 49 -13.499 -8.867 -3.452 1.00 0.30 N ATOM 752 CA GLY A 49 -13.941 -8.357 -4.733 1.00 0.34 C ATOM 753 C GLY A 49 -14.172 -6.863 -4.686 1.00 0.33 C ATOM 754 O GLY A 49 -14.924 -6.310 -5.487 1.00 0.46 O ATOM 0 H GLY A 49 -12.511 -9.115 -3.405 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -13.195 -8.587 -5.494 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -14.862 -8.859 -5.027 1.00 0.34 H new ATOM 758 N THR A 50 -13.516 -6.214 -3.738 1.00 0.27 N ATOM 759 CA THR A 50 -13.675 -4.789 -3.531 1.00 0.30 C ATOM 760 C THR A 50 -12.656 -4.011 -4.347 1.00 0.27 C ATOM 761 O THR A 50 -11.453 -4.138 -4.136 1.00 0.27 O ATOM 762 CB THR A 50 -13.507 -4.438 -2.043 1.00 0.34 C ATOM 763 OG1 THR A 50 -14.337 -5.294 -1.244 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.868 -2.988 -1.775 1.00 0.41 C ATOM 0 H THR A 50 -12.862 -6.660 -3.095 1.00 0.27 H new ATOM 0 HA THR A 50 -14.679 -4.514 -3.856 1.00 0.30 H new ATOM 0 HB THR A 50 -12.460 -4.586 -1.778 1.00 0.34 H new ATOM 0 HG1 THR A 50 -14.225 -5.067 -0.297 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.739 -2.771 -0.715 1.00 0.41 H new ATOM 0 HG22 THR A 50 -13.218 -2.337 -2.360 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.906 -2.813 -2.057 1.00 0.41 H new ATOM 772 N LYS A 51 -13.147 -3.218 -5.282 1.00 0.30 N ATOM 773 CA LYS A 51 -12.287 -2.412 -6.115 1.00 0.32 C ATOM 774 C LYS A 51 -11.975 -1.084 -5.449 1.00 0.32 C ATOM 775 O LYS A 51 -12.855 -0.245 -5.247 1.00 0.41 O ATOM 776 CB LYS A 51 -12.921 -2.179 -7.477 1.00 0.41 C ATOM 777 CG LYS A 51 -12.680 -3.294 -8.465 1.00 0.58 C ATOM 778 CD LYS A 51 -13.210 -2.910 -9.828 1.00 0.63 C ATOM 779 CE LYS A 51 -13.065 -4.042 -10.823 1.00 0.91 C ATOM 780 NZ LYS A 51 -13.799 -5.264 -10.399 1.00 1.29 N ATOM 0 H LYS A 51 -14.142 -3.118 -5.481 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.352 -2.956 -6.254 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -13.995 -2.047 -7.348 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -12.533 -1.249 -7.893 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -11.613 -3.508 -8.529 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -13.168 -4.206 -8.121 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -14.260 -2.631 -9.745 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -12.675 -2.033 -10.193 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -13.435 -3.718 -11.795 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -12.009 -4.280 -10.947 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -13.902 -5.906 -11.210 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -13.269 -5.743 -9.643 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -14.741 -4.998 -10.046 1.00 1.29 H new ATOM 794 N ILE A 52 -10.719 -0.918 -5.093 1.00 0.28 N ATOM 795 CA ILE A 52 -10.242 0.299 -4.480 1.00 0.30 C ATOM 796 C ILE A 52 -9.253 0.978 -5.414 1.00 0.28 C ATOM 797 O ILE A 52 -8.387 0.326 -5.992 1.00 0.34 O ATOM 798 CB ILE A 52 -9.573 0.004 -3.122 1.00 0.34 C ATOM 799 CG1 ILE A 52 -10.589 -0.645 -2.178 1.00 0.46 C ATOM 800 CG2 ILE A 52 -9.000 1.277 -2.514 1.00 0.37 C ATOM 801 CD1 ILE A 52 -9.999 -1.129 -0.876 1.00 0.44 C ATOM 0 H ILE A 52 -9.998 -1.628 -5.222 1.00 0.28 H new ATOM 0 HA ILE A 52 -11.090 0.960 -4.302 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.746 -0.688 -3.277 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -11.379 0.074 -1.961 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -11.056 -1.487 -2.688 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -8.533 1.045 -1.557 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -8.255 1.699 -3.188 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.801 2.000 -2.361 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -10.783 -1.575 -0.265 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -9.230 -1.874 -1.080 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -9.557 -0.288 -0.342 1.00 0.44 H new ATOM 813 N ILE A 53 -9.401 2.276 -5.579 1.00 0.38 N ATOM 814 CA ILE A 53 -8.563 3.021 -6.502 1.00 0.40 C ATOM 815 C ILE A 53 -7.373 3.633 -5.779 1.00 0.43 C ATOM 816 O ILE A 53 -7.500 4.129 -4.662 1.00 0.56 O ATOM 817 CB ILE A 53 -9.364 4.131 -7.218 1.00 0.50 C ATOM 818 CG1 ILE A 53 -10.615 3.539 -7.868 1.00 0.61 C ATOM 819 CG2 ILE A 53 -8.502 4.838 -8.261 1.00 0.61 C ATOM 820 CD1 ILE A 53 -10.330 2.352 -8.763 1.00 0.85 C ATOM 0 H ILE A 53 -10.094 2.840 -5.086 1.00 0.38 H new ATOM 0 HA ILE A 53 -8.201 2.317 -7.251 1.00 0.40 H new ATOM 0 HB ILE A 53 -9.669 4.870 -6.477 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -11.311 3.235 -7.086 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -11.111 4.313 -8.453 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -9.088 5.615 -8.751 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -7.638 5.289 -7.774 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -8.164 4.116 -9.004 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -11.264 1.985 -9.189 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -9.659 2.655 -9.567 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -9.862 1.560 -8.179 1.00 0.85 H new ATOM 832 N MET A 54 -6.213 3.579 -6.423 1.00 0.45 N ATOM 833 CA MET A 54 -4.994 4.152 -5.877 1.00 0.56 C ATOM 834 C MET A 54 -4.961 5.659 -6.142 1.00 0.57 C ATOM 835 O MET A 54 -4.009 6.179 -6.720 1.00 0.87 O ATOM 836 CB MET A 54 -3.771 3.482 -6.517 1.00 0.68 C ATOM 837 CG MET A 54 -2.479 3.685 -5.743 1.00 0.74 C ATOM 838 SD MET A 54 -2.380 2.658 -4.268 1.00 0.72 S ATOM 839 CE MET A 54 -0.764 3.124 -3.658 1.00 0.88 C ATOM 0 H MET A 54 -6.094 3.138 -7.335 1.00 0.45 H new ATOM 0 HA MET A 54 -4.972 3.981 -4.801 1.00 0.56 H new ATOM 0 HB2 MET A 54 -3.962 2.413 -6.610 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.643 3.872 -7.527 1.00 0.68 H new ATOM 0 HG2 MET A 54 -1.633 3.462 -6.393 1.00 0.74 H new ATOM 0 HG3 MET A 54 -2.393 4.733 -5.457 1.00 0.74 H new ATOM 0 HE1 MET A 54 -0.061 2.310 -3.832 1.00 0.88 H new ATOM 0 HE2 MET A 54 -0.421 4.017 -4.181 1.00 0.88 H new ATOM 0 HE3 MET A 54 -0.824 3.330 -2.589 1.00 0.88 H new ATOM 849 N LYS A 55 -6.027 6.340 -5.744 1.00 0.71 N ATOM 850 CA LYS A 55 -6.144 7.777 -5.933 1.00 0.78 C ATOM 851 C LYS A 55 -7.260 8.314 -5.043 1.00 1.43 C ATOM 852 O LYS A 55 -8.242 7.618 -4.792 1.00 2.27 O ATOM 853 CB LYS A 55 -6.428 8.102 -7.406 1.00 1.18 C ATOM 854 CG LYS A 55 -6.423 9.590 -7.723 1.00 1.66 C ATOM 855 CD LYS A 55 -6.520 9.850 -9.218 1.00 2.11 C ATOM 856 CE LYS A 55 -7.830 9.339 -9.801 1.00 2.40 C ATOM 857 NZ LYS A 55 -7.939 9.623 -11.255 1.00 2.84 N ATOM 0 H LYS A 55 -6.831 5.913 -5.283 1.00 0.71 H new ATOM 0 HA LYS A 55 -5.204 8.254 -5.656 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -5.682 7.606 -8.027 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -7.398 7.686 -7.679 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -7.258 10.072 -7.215 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -5.510 10.041 -7.334 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -6.432 10.920 -9.407 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -5.685 9.367 -9.725 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -7.906 8.265 -9.635 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -8.666 9.803 -9.277 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -8.845 9.259 -11.613 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -7.892 10.650 -11.413 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -7.156 9.159 -11.759 1.00 2.84 H new ATOM 871 N GLY A 56 -7.085 9.525 -4.529 1.00 1.46 N ATOM 872 CA GLY A 56 -8.102 10.137 -3.687 1.00 2.18 C ATOM 873 C GLY A 56 -8.013 9.680 -2.243 1.00 2.19 C ATOM 874 O GLY A 56 -7.940 10.497 -1.325 1.00 2.50 O ATOM 0 H GLY A 56 -6.255 10.098 -4.679 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -7.999 11.221 -3.729 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -9.089 9.895 -4.081 1.00 2.18 H new ATOM 878 N ASN A 57 -7.993 8.370 -2.051 1.00 2.02 N ATOM 879 CA ASN A 57 -7.908 7.779 -0.720 1.00 2.15 C ATOM 880 C ASN A 57 -6.520 7.209 -0.517 1.00 1.68 C ATOM 881 O ASN A 57 -6.185 6.665 0.534 1.00 1.87 O ATOM 882 CB ASN A 57 -8.984 6.697 -0.525 1.00 2.49 C ATOM 883 CG ASN A 57 -9.058 5.669 -1.653 1.00 2.39 C ATOM 884 OD1 ASN A 57 -10.144 5.207 -2.004 1.00 2.99 O ATOM 885 ND2 ASN A 57 -7.918 5.273 -2.201 1.00 2.01 N ATOM 0 H ASN A 57 -8.035 7.688 -2.808 1.00 2.02 H new ATOM 0 HA ASN A 57 -8.090 8.552 0.027 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -8.792 6.176 0.413 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -9.955 7.182 -0.427 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -7.924 4.566 -2.936 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -7.035 5.675 -1.888 1.00 2.01 H new ATOM 892 N GLU A 58 -5.735 7.335 -1.572 1.00 1.20 N ATOM 893 CA GLU A 58 -4.346 6.936 -1.581 1.00 0.96 C ATOM 894 C GLU A 58 -3.630 7.812 -2.585 1.00 1.36 C ATOM 895 O GLU A 58 -3.883 7.725 -3.786 1.00 2.18 O ATOM 896 CB GLU A 58 -4.190 5.468 -1.970 1.00 0.98 C ATOM 897 CG GLU A 58 -2.895 4.836 -1.473 1.00 1.73 C ATOM 898 CD GLU A 58 -1.697 5.758 -1.568 1.00 2.85 C ATOM 899 OE1 GLU A 58 -1.170 5.943 -2.684 1.00 3.54 O ATOM 900 OE2 GLU A 58 -1.272 6.281 -0.528 1.00 3.43 O ATOM 0 H GLU A 58 -6.054 7.724 -2.459 1.00 1.20 H new ATOM 0 HA GLU A 58 -3.924 7.052 -0.583 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -5.034 4.905 -1.573 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -4.232 5.383 -3.056 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -3.025 4.528 -0.435 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -2.695 3.933 -2.051 1.00 1.73 H new ATOM 907 N ILE A 59 -2.787 8.693 -2.090 1.00 1.30 N ATOM 908 CA ILE A 59 -2.071 9.605 -2.964 1.00 1.88 C ATOM 909 C ILE A 59 -0.553 9.583 -2.715 1.00 2.09 C ATOM 910 O ILE A 59 0.228 10.009 -3.571 1.00 2.60 O ATOM 911 CB ILE A 59 -2.603 11.049 -2.791 1.00 2.49 C ATOM 912 CG1 ILE A 59 -4.132 11.075 -2.877 1.00 2.94 C ATOM 913 CG2 ILE A 59 -2.008 11.968 -3.845 1.00 3.01 C ATOM 914 CD1 ILE A 59 -4.737 12.429 -2.578 1.00 3.35 C ATOM 0 H ILE A 59 -2.580 8.799 -1.097 1.00 1.30 H new ATOM 0 HA ILE A 59 -2.246 9.267 -3.985 1.00 1.88 H new ATOM 0 HB ILE A 59 -2.302 11.405 -1.806 1.00 2.49 H new ATOM 0 HG12 ILE A 59 -4.436 10.764 -3.877 1.00 2.94 H new ATOM 0 HG13 ILE A 59 -4.538 10.343 -2.179 1.00 2.94 H new ATOM 0 HG21 ILE A 59 -2.394 12.978 -3.707 1.00 3.01 H new ATOM 0 HG22 ILE A 59 -0.922 11.978 -3.748 1.00 3.01 H new ATOM 0 HG23 ILE A 59 -2.280 11.608 -4.837 1.00 3.01 H new ATOM 0 HD11 ILE A 59 -5.822 12.368 -2.659 1.00 3.35 H new ATOM 0 HD12 ILE A 59 -4.465 12.734 -1.568 1.00 3.35 H new ATOM 0 HD13 ILE A 59 -4.360 13.161 -3.292 1.00 3.35 H new ATOM 926 N PHE A 60 -0.129 9.062 -1.568 1.00 2.28 N ATOM 927 CA PHE A 60 1.272 9.177 -1.171 1.00 2.66 C ATOM 928 C PHE A 60 2.053 7.904 -1.500 1.00 1.77 C ATOM 929 O PHE A 60 3.218 7.973 -1.907 1.00 2.14 O ATOM 930 CB PHE A 60 1.375 9.508 0.320 1.00 3.63 C ATOM 931 CG PHE A 60 2.761 9.902 0.756 1.00 3.96 C ATOM 932 CD1 PHE A 60 3.268 11.155 0.460 1.00 4.13 C ATOM 933 CD2 PHE A 60 3.555 9.013 1.459 1.00 4.39 C ATOM 934 CE1 PHE A 60 4.538 11.517 0.859 1.00 4.56 C ATOM 935 CE2 PHE A 60 4.827 9.369 1.862 1.00 4.85 C ATOM 936 CZ PHE A 60 5.316 10.634 1.560 1.00 4.87 C ATOM 0 H PHE A 60 -0.723 8.564 -0.906 1.00 2.28 H new ATOM 0 HA PHE A 60 1.719 9.991 -1.742 1.00 2.66 H new ATOM 0 HB2 PHE A 60 0.686 10.320 0.552 1.00 3.63 H new ATOM 0 HB3 PHE A 60 1.054 8.642 0.899 1.00 3.63 H new ATOM 0 HD1 PHE A 60 2.662 11.859 -0.091 1.00 4.13 H new ATOM 0 HD2 PHE A 60 3.176 8.030 1.695 1.00 4.39 H new ATOM 0 HE1 PHE A 60 4.919 12.498 0.618 1.00 4.56 H new ATOM 0 HE2 PHE A 60 5.439 8.667 2.409 1.00 4.85 H new ATOM 0 HZ PHE A 60 6.308 10.921 1.877 1.00 4.87 H new ATOM 946 N ARG A 61 1.397 6.749 -1.339 1.00 1.34 N ATOM 947 CA ARG A 61 1.972 5.441 -1.688 1.00 1.41 C ATOM 948 C ARG A 61 3.262 5.159 -0.912 1.00 1.27 C ATOM 949 O ARG A 61 3.608 5.857 0.041 1.00 1.80 O ATOM 950 CB ARG A 61 2.281 5.362 -3.194 1.00 2.01 C ATOM 951 CG ARG A 61 1.370 6.213 -4.061 1.00 2.97 C ATOM 952 CD ARG A 61 1.794 6.174 -5.515 1.00 3.85 C ATOM 953 NE ARG A 61 1.335 7.352 -6.244 1.00 4.38 N ATOM 954 CZ ARG A 61 1.966 7.864 -7.301 1.00 5.08 C ATOM 955 NH1 ARG A 61 3.023 7.244 -7.821 1.00 5.37 N ATOM 956 NH2 ARG A 61 1.529 8.984 -7.856 1.00 5.75 N ATOM 0 H ARG A 61 0.451 6.693 -0.963 1.00 1.34 H new ATOM 0 HA ARG A 61 1.226 4.693 -1.420 1.00 1.41 H new ATOM 0 HB2 ARG A 61 3.313 5.671 -3.359 1.00 2.01 H new ATOM 0 HB3 ARG A 61 2.204 4.323 -3.515 1.00 2.01 H new ATOM 0 HG2 ARG A 61 0.343 5.858 -3.970 1.00 2.97 H new ATOM 0 HG3 ARG A 61 1.384 7.243 -3.704 1.00 2.97 H new ATOM 0 HD2 ARG A 61 2.880 6.109 -5.575 1.00 3.85 H new ATOM 0 HD3 ARG A 61 1.395 5.276 -5.986 1.00 3.85 H new ATOM 0 HE ARG A 61 0.481 7.811 -5.926 1.00 4.38 H new ATOM 0 HH11 ARG A 61 3.355 6.371 -7.411 1.00 5.37 H new ATOM 0 HH12 ARG A 61 3.501 7.642 -8.630 1.00 5.37 H new ATOM 0 HH21 ARG A 61 0.709 9.456 -7.475 1.00 5.75 H new ATOM 0 HH22 ARG A 61 2.012 9.375 -8.665 1.00 5.75 H new ATOM 970 N LEU A 62 3.944 4.092 -1.314 1.00 1.17 N ATOM 971 CA LEU A 62 5.317 3.849 -0.887 1.00 1.24 C ATOM 972 C LEU A 62 6.249 4.283 -2.007 1.00 1.69 C ATOM 973 O LEU A 62 7.252 4.957 -1.787 1.00 2.20 O ATOM 974 CB LEU A 62 5.575 2.362 -0.615 1.00 1.13 C ATOM 975 CG LEU A 62 4.661 1.665 0.388 1.00 1.09 C ATOM 976 CD1 LEU A 62 5.009 0.189 0.441 1.00 1.43 C ATOM 977 CD2 LEU A 62 4.787 2.283 1.771 1.00 1.34 C ATOM 0 H LEU A 62 3.566 3.379 -1.938 1.00 1.17 H new ATOM 0 HA LEU A 62 5.490 4.408 0.033 1.00 1.24 H new ATOM 0 HB2 LEU A 62 5.504 1.829 -1.563 1.00 1.13 H new ATOM 0 HB3 LEU A 62 6.602 2.256 -0.265 1.00 1.13 H new ATOM 0 HG LEU A 62 3.628 1.789 0.062 1.00 1.09 H new ATOM 0 HD11 LEU A 62 4.358 -0.313 1.157 1.00 1.43 H new ATOM 0 HD12 LEU A 62 4.872 -0.253 -0.546 1.00 1.43 H new ATOM 0 HD13 LEU A 62 6.048 0.071 0.750 1.00 1.43 H new ATOM 0 HD21 LEU A 62 4.123 1.765 2.463 1.00 1.34 H new ATOM 0 HD22 LEU A 62 5.816 2.192 2.118 1.00 1.34 H new ATOM 0 HD23 LEU A 62 4.512 3.337 1.725 1.00 1.34 H new