USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 THR OG1 : rot 131:sc= 0.607 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.581 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -175:sc= 0.723 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 174:sc= 0.65 USER MOD Single : A 1 MET CE :methyl 168:sc= -0.477 (180deg=-0.773) USER MOD Single : A 1 MET N :NH3+ 160:sc= 1.28 (180deg=1.12) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -113:sc= 0.885 (180deg=-1.67!) USER MOD Single : A 14 THR OG1 : rot -66:sc= 0.405 USER MOD Single : A 20 SER OG : rot 180:sc= 0.048 USER MOD Single : A 22 THR OG1 : rot -160:sc= -0.0859 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 27 LYS NZ :NH3+ -173:sc= 2.29 (180deg=2.15) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 41 GLN : amide:sc= -0.46 K(o=-0.46,f=-4.5!) USER MOD Single : A 48 LYS NZ :NH3+ -165:sc= -0.124 (180deg=-0.419) USER MOD Single : A 49 GLN : amide:sc= -0.475 K(o=-0.48,f=-1.2) USER MOD Single : A 55 THR OG1 : rot -65:sc= 0.948 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 110:sc= 0.394 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.098) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -174:sc= 1.22 (180deg=1.13) USER MOD Single : A 65 SER OG : rot 108:sc= 0.907 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0709 X(o=-0.071,f=-0.072) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.065 -3.381 -3.966 1.00 0.78 N ATOM 2 CA MET A 1 12.865 -4.029 -2.651 1.00 0.70 C ATOM 3 C MET A 1 11.517 -4.597 -2.367 1.00 0.62 C ATOM 4 O MET A 1 10.551 -4.211 -3.024 1.00 0.68 O ATOM 5 CB MET A 1 13.396 -3.072 -1.571 1.00 0.75 C ATOM 6 CG MET A 1 12.854 -1.649 -1.415 1.00 0.79 C ATOM 7 SD MET A 1 11.185 -1.671 -0.694 1.00 1.10 S ATOM 8 CE MET A 1 10.588 0.040 -0.818 1.00 0.84 C ATOM 0 H1 MET A 1 13.889 -2.748 -3.920 1.00 0.78 H new ATOM 0 H2 MET A 1 13.228 -4.109 -4.691 1.00 0.78 H new ATOM 0 H3 MET A 1 12.219 -2.829 -4.214 1.00 0.78 H new ATOM 0 HA MET A 1 13.442 -4.954 -2.657 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.254 -3.570 -0.612 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.471 -2.984 -1.729 1.00 0.75 H new ATOM 0 HG2 MET A 1 13.522 -1.068 -0.779 1.00 0.79 H new ATOM 0 HG3 MET A 1 12.829 -1.156 -2.387 1.00 0.79 H new ATOM 0 HE1 MET A 1 9.520 0.069 -0.603 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.120 0.664 -0.099 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.766 0.415 -1.826 1.00 0.84 H new ATOM 20 N GLN A 2 11.460 -5.559 -1.429 1.00 0.59 N ATOM 21 CA GLN A 2 10.282 -6.292 -1.085 1.00 0.56 C ATOM 22 C GLN A 2 9.415 -5.826 0.033 1.00 0.50 C ATOM 23 O GLN A 2 9.862 -5.912 1.176 1.00 0.60 O ATOM 24 CB GLN A 2 10.824 -7.700 -0.785 1.00 0.71 C ATOM 25 CG GLN A 2 9.785 -8.812 -0.615 1.00 1.15 C ATOM 26 CD GLN A 2 10.451 -10.105 -0.166 1.00 1.30 C ATOM 27 OE1 GLN A 2 10.402 -10.525 0.989 1.00 1.87 O ATOM 28 NE2 GLN A 2 11.051 -10.729 -1.214 1.00 1.72 N ATOM 0 H GLN A 2 12.276 -5.839 -0.884 1.00 0.59 H new ATOM 0 HA GLN A 2 9.583 -6.186 -1.914 1.00 0.56 H new ATOM 0 HB2 GLN A 2 11.499 -7.985 -1.592 1.00 0.71 H new ATOM 0 HB3 GLN A 2 11.420 -7.649 0.126 1.00 0.71 H new ATOM 0 HG2 GLN A 2 9.037 -8.509 0.117 1.00 1.15 H new ATOM 0 HG3 GLN A 2 9.261 -8.975 -1.557 1.00 1.15 H new ATOM 0 HE21 GLN A 2 11.038 -10.299 -2.139 1.00 1.72 H new ATOM 0 HE22 GLN A 2 11.514 -11.627 -1.076 1.00 1.72 H new ATOM 37 N ILE A 3 8.150 -5.408 -0.149 1.00 0.44 N ATOM 38 CA ILE A 3 7.191 -5.055 0.852 1.00 0.42 C ATOM 39 C ILE A 3 6.073 -6.040 0.851 1.00 0.40 C ATOM 40 O ILE A 3 5.952 -6.868 -0.050 1.00 0.50 O ATOM 41 CB ILE A 3 6.579 -3.695 0.696 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.178 -3.402 -0.761 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.618 -2.717 1.269 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.437 -2.075 -0.910 1.00 0.72 C ATOM 0 H ILE A 3 7.764 -5.308 -1.088 1.00 0.44 H new ATOM 0 HA ILE A 3 7.756 -5.054 1.784 1.00 0.42 H new ATOM 0 HB ILE A 3 5.636 -3.603 1.234 1.00 0.48 H new ATOM 0 HG12 ILE A 3 7.072 -3.387 -1.384 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.546 -4.210 -1.130 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.241 -1.698 1.190 1.00 0.61 H new ATOM 0 HG22 ILE A 3 7.803 -2.955 2.316 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.548 -2.804 0.708 1.00 0.61 H new ATOM 0 HD11 ILE A 3 5.178 -1.918 -1.957 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.527 -2.097 -0.310 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.076 -1.261 -0.569 1.00 0.72 H new ATOM 56 N PHE A 4 5.281 -6.062 1.938 1.00 0.37 N ATOM 57 CA PHE A 4 4.145 -6.926 2.043 1.00 0.38 C ATOM 58 C PHE A 4 2.952 -6.057 2.248 1.00 0.39 C ATOM 59 O PHE A 4 3.027 -5.106 3.023 1.00 0.60 O ATOM 60 CB PHE A 4 4.278 -7.692 3.369 1.00 0.45 C ATOM 61 CG PHE A 4 5.428 -8.630 3.240 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.279 -9.782 2.505 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.605 -8.506 3.942 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.264 -10.739 2.438 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.627 -9.425 3.919 1.00 1.40 C ATOM 66 CZ PHE A 4 7.398 -10.573 3.197 1.00 0.85 C ATOM 0 H PHE A 4 5.431 -5.472 2.756 1.00 0.37 H new ATOM 0 HA PHE A 4 4.070 -7.574 1.170 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.440 -7.000 4.195 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.361 -8.240 3.587 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.359 -9.941 1.963 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.735 -7.625 4.554 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.149 -11.604 1.802 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.558 -9.255 4.439 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.130 -11.367 3.227 1.00 0.85 H new ATOM 76 N VAL A 5 1.818 -6.260 1.554 1.00 0.35 N ATOM 77 CA VAL A 5 0.626 -5.506 1.792 1.00 0.35 C ATOM 78 C VAL A 5 -0.477 -6.415 2.214 1.00 0.35 C ATOM 79 O VAL A 5 -0.819 -7.400 1.561 1.00 0.46 O ATOM 80 CB VAL A 5 0.138 -4.735 0.600 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.218 -4.059 0.863 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.142 -3.639 0.205 1.00 0.56 C ATOM 0 H VAL A 5 1.727 -6.958 0.816 1.00 0.35 H new ATOM 0 HA VAL A 5 0.892 -4.790 2.570 1.00 0.35 H new ATOM 0 HB VAL A 5 0.029 -5.461 -0.205 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.531 -3.513 -0.027 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -1.962 -4.818 1.104 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.123 -3.366 1.699 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.765 -3.095 -0.661 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.273 -2.949 1.038 1.00 0.56 H new ATOM 0 HG23 VAL A 5 2.100 -4.096 -0.042 1.00 0.56 H new ATOM 92 N LYS A 6 -1.136 -6.034 3.323 1.00 0.36 N ATOM 93 CA LYS A 6 -2.146 -6.722 4.066 1.00 0.39 C ATOM 94 C LYS A 6 -3.456 -6.220 3.565 1.00 0.46 C ATOM 95 O LYS A 6 -3.675 -5.032 3.793 1.00 0.53 O ATOM 96 CB LYS A 6 -2.199 -6.438 5.576 1.00 0.54 C ATOM 97 CG LYS A 6 -1.065 -7.190 6.276 1.00 1.22 C ATOM 98 CD LYS A 6 -1.320 -8.685 6.472 1.00 1.37 C ATOM 99 CE LYS A 6 -0.241 -9.410 7.279 1.00 1.93 C ATOM 100 NZ LYS A 6 -0.488 -10.865 7.169 1.00 2.09 N ATOM 0 H LYS A 6 -0.932 -5.130 3.748 1.00 0.36 H new ATOM 0 HA LYS A 6 -1.927 -7.781 3.933 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -2.107 -5.367 5.759 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -3.161 -6.749 5.982 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.150 -7.063 5.697 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -0.891 -6.733 7.250 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -2.280 -8.815 6.972 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.404 -9.158 5.494 1.00 1.37 H new ATOM 0 HE2 LYS A 6 0.750 -9.162 6.899 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -0.270 -9.096 8.322 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 0.181 -11.378 7.778 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.461 -11.076 7.470 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.358 -11.166 6.182 1.00 2.09 H new ATOM 114 N THR A 7 -4.325 -7.089 3.016 1.00 0.58 N ATOM 115 CA THR A 7 -5.625 -6.783 2.503 1.00 0.78 C ATOM 116 C THR A 7 -6.598 -6.853 3.629 1.00 0.94 C ATOM 117 O THR A 7 -6.129 -7.147 4.727 1.00 0.99 O ATOM 118 CB THR A 7 -6.035 -7.726 1.413 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.046 -9.098 1.780 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.010 -7.688 0.267 1.00 0.92 C ATOM 0 H THR A 7 -4.100 -8.080 2.925 1.00 0.58 H new ATOM 0 HA THR A 7 -5.605 -5.784 2.069 1.00 0.78 H new ATOM 0 HB THR A 7 -7.039 -7.390 1.154 1.00 0.90 H new ATOM 0 HG1 THR A 7 -6.896 -9.503 1.508 1.00 0.90 H new ATOM 0 HG21 THR A 7 -5.318 -8.377 -0.520 1.00 0.92 H new ATOM 0 HG22 THR A 7 -4.954 -6.677 -0.137 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.031 -7.983 0.645 1.00 0.92 H new ATOM 128 N LEU A 8 -7.917 -6.730 3.391 1.00 1.17 N ATOM 129 CA LEU A 8 -9.004 -6.902 4.303 1.00 1.39 C ATOM 130 C LEU A 8 -9.390 -8.341 4.328 1.00 1.44 C ATOM 131 O LEU A 8 -9.894 -8.836 5.335 1.00 1.60 O ATOM 132 CB LEU A 8 -10.289 -6.116 3.989 1.00 1.66 C ATOM 133 CG LEU A 8 -10.074 -4.593 4.006 1.00 2.11 C ATOM 134 CD1 LEU A 8 -11.175 -3.879 3.205 1.00 2.53 C ATOM 135 CD2 LEU A 8 -9.982 -4.060 5.445 1.00 2.43 C ATOM 0 H LEU A 8 -8.253 -6.484 2.460 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.622 -6.519 5.249 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.662 -6.415 3.010 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -11.057 -6.378 4.717 1.00 1.66 H new ATOM 0 HG LEU A 8 -9.121 -4.379 3.522 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.004 -2.803 3.230 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -11.156 -4.225 2.172 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -12.147 -4.102 3.644 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -9.830 -2.981 5.424 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -10.906 -4.286 5.977 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -9.144 -4.535 5.956 1.00 2.43 H new ATOM 147 N THR A 9 -9.194 -9.077 3.220 1.00 1.41 N ATOM 148 CA THR A 9 -9.636 -10.434 3.133 1.00 1.51 C ATOM 149 C THR A 9 -8.819 -11.472 3.822 1.00 1.37 C ATOM 150 O THR A 9 -9.181 -12.646 3.879 1.00 1.62 O ATOM 151 CB THR A 9 -9.746 -10.846 1.695 1.00 1.65 C ATOM 152 OG1 THR A 9 -8.548 -10.480 1.026 1.00 1.89 O ATOM 153 CG2 THR A 9 -10.767 -9.983 0.934 1.00 2.08 C ATOM 0 H THR A 9 -8.728 -8.731 2.381 1.00 1.41 H new ATOM 0 HA THR A 9 -10.589 -10.407 3.662 1.00 1.51 H new ATOM 0 HB THR A 9 -9.992 -11.908 1.702 1.00 1.65 H new ATOM 0 HG1 THR A 9 -8.605 -10.745 0.084 1.00 1.89 H new ATOM 0 HG21 THR A 9 -10.819 -10.311 -0.104 1.00 2.08 H new ATOM 0 HG22 THR A 9 -11.748 -10.087 1.397 1.00 2.08 H new ATOM 0 HG23 THR A 9 -10.458 -8.938 0.969 1.00 2.08 H new ATOM 161 N GLY A 10 -7.643 -11.070 4.337 1.00 1.18 N ATOM 162 CA GLY A 10 -6.837 -11.955 5.119 1.00 1.22 C ATOM 163 C GLY A 10 -5.634 -12.435 4.382 1.00 0.99 C ATOM 164 O GLY A 10 -4.827 -13.248 4.831 1.00 1.31 O ATOM 0 H GLY A 10 -7.252 -10.136 4.213 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.522 -11.445 6.029 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.437 -12.812 5.425 1.00 1.22 H new ATOM 168 N LYS A 11 -5.412 -11.899 3.169 1.00 0.73 N ATOM 169 CA LYS A 11 -4.350 -12.222 2.268 1.00 0.60 C ATOM 170 C LYS A 11 -3.224 -11.257 2.417 1.00 0.51 C ATOM 171 O LYS A 11 -3.405 -10.062 2.642 1.00 0.63 O ATOM 172 CB LYS A 11 -4.930 -12.213 0.844 1.00 0.75 C ATOM 173 CG LYS A 11 -3.788 -12.574 -0.109 1.00 0.87 C ATOM 174 CD LYS A 11 -4.295 -12.964 -1.499 1.00 1.04 C ATOM 175 CE LYS A 11 -4.825 -11.730 -2.234 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.193 -12.064 -3.628 1.00 1.40 N ATOM 0 H LYS A 11 -6.027 -11.180 2.789 1.00 0.73 H new ATOM 0 HA LYS A 11 -3.941 -13.208 2.488 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -5.746 -12.930 0.756 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.339 -11.232 0.601 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.109 -11.726 -0.197 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -3.214 -13.400 0.311 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -3.489 -13.420 -2.073 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.084 -13.710 -1.410 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -5.694 -11.334 -1.709 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.067 -10.947 -2.231 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -4.547 -11.579 -4.283 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -5.122 -13.092 -3.769 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -6.169 -11.756 -3.813 1.00 1.40 H new ATOM 190 N THR A 12 -1.980 -11.745 2.266 1.00 0.49 N ATOM 191 CA THR A 12 -0.790 -10.951 2.233 1.00 0.48 C ATOM 192 C THR A 12 -0.347 -10.933 0.811 1.00 0.52 C ATOM 193 O THR A 12 -0.003 -11.995 0.295 1.00 0.72 O ATOM 194 CB THR A 12 0.375 -11.513 2.993 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.047 -11.656 4.341 1.00 0.77 O ATOM 196 CG2 THR A 12 1.600 -10.587 3.068 1.00 0.78 C ATOM 0 H THR A 12 -1.795 -12.743 2.162 1.00 0.49 H new ATOM 0 HA THR A 12 -1.044 -9.989 2.679 1.00 0.48 H new ATOM 0 HB THR A 12 0.665 -12.429 2.479 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.651 -12.112 4.856 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.392 -11.076 3.636 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.956 -10.372 2.060 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.322 -9.655 3.561 1.00 0.78 H new ATOM 204 N ILE A 13 -0.336 -9.773 0.129 1.00 0.48 N ATOM 205 CA ILE A 13 0.199 -9.656 -1.192 1.00 0.55 C ATOM 206 C ILE A 13 1.634 -9.273 -1.065 1.00 0.51 C ATOM 207 O ILE A 13 2.067 -8.305 -0.442 1.00 0.56 O ATOM 208 CB ILE A 13 -0.483 -8.589 -1.996 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.004 -8.557 -1.769 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.059 -8.929 -3.435 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.677 -7.765 -2.890 1.00 1.55 C ATOM 0 H ILE A 13 -0.706 -8.899 0.503 1.00 0.48 H new ATOM 0 HA ILE A 13 0.055 -10.609 -1.701 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.196 -7.576 -1.716 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.398 -9.573 -1.741 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.228 -8.102 -0.804 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.501 -8.209 -4.124 1.00 1.13 H new ATOM 0 HG22 ILE A 13 1.027 -8.887 -3.514 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.402 -9.932 -3.688 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.754 -7.745 -2.725 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.292 -6.745 -2.897 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.465 -8.239 -3.848 1.00 1.55 H new ATOM 223 N THR A 14 2.543 -10.035 -1.699 1.00 0.55 N ATOM 224 CA THR A 14 3.935 -9.707 -1.691 1.00 0.54 C ATOM 225 C THR A 14 4.318 -8.970 -2.927 1.00 0.55 C ATOM 226 O THR A 14 4.233 -9.448 -4.057 1.00 0.72 O ATOM 227 CB THR A 14 4.894 -10.859 -1.647 1.00 0.67 C ATOM 228 OG1 THR A 14 4.803 -11.613 -0.447 1.00 1.08 O ATOM 229 CG2 THR A 14 6.363 -10.406 -1.657 1.00 1.03 C ATOM 0 H THR A 14 2.313 -10.882 -2.219 1.00 0.55 H new ATOM 0 HA THR A 14 4.023 -9.132 -0.769 1.00 0.54 H new ATOM 0 HB THR A 14 4.620 -11.438 -2.528 1.00 0.67 H new ATOM 0 HG1 THR A 14 5.089 -11.060 0.309 1.00 1.08 H new ATOM 0 HG21 THR A 14 7.013 -11.280 -1.624 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.563 -9.839 -2.566 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.556 -9.777 -0.788 1.00 1.03 H new ATOM 237 N LEU A 15 4.695 -7.691 -2.742 1.00 0.50 N ATOM 238 CA LEU A 15 5.066 -6.876 -3.856 1.00 0.55 C ATOM 239 C LEU A 15 6.457 -6.348 -3.790 1.00 0.52 C ATOM 240 O LEU A 15 6.988 -6.164 -2.696 1.00 0.58 O ATOM 241 CB LEU A 15 4.129 -5.664 -3.996 1.00 0.69 C ATOM 242 CG LEU A 15 2.643 -5.971 -4.250 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.903 -4.650 -3.977 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.338 -6.727 -5.554 1.00 1.55 C ATOM 0 H LEU A 15 4.742 -7.227 -1.835 1.00 0.50 H new ATOM 0 HA LEU A 15 4.990 -7.545 -4.713 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.204 -5.068 -3.086 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.494 -5.043 -4.814 1.00 0.69 H new ATOM 0 HG LEU A 15 2.258 -6.732 -3.571 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.834 -4.792 -4.138 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.077 -4.342 -2.946 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.273 -3.879 -4.653 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.264 -6.893 -5.636 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.680 -6.138 -6.405 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.854 -7.687 -5.547 1.00 1.55 H new ATOM 256 N GLU A 16 7.085 -6.036 -4.940 1.00 0.59 N ATOM 257 CA GLU A 16 8.358 -5.386 -4.928 1.00 0.63 C ATOM 258 C GLU A 16 8.183 -3.987 -5.409 1.00 0.65 C ATOM 259 O GLU A 16 7.401 -3.737 -6.325 1.00 0.81 O ATOM 260 CB GLU A 16 9.423 -6.172 -5.712 1.00 0.76 C ATOM 261 CG GLU A 16 9.497 -7.644 -5.300 1.00 1.41 C ATOM 262 CD GLU A 16 10.568 -8.402 -6.073 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.763 -8.191 -5.735 1.00 1.92 O ATOM 264 OE2 GLU A 16 10.210 -9.303 -6.878 1.00 1.95 O ATOM 0 H GLU A 16 6.714 -6.232 -5.870 1.00 0.59 H new ATOM 0 HA GLU A 16 8.741 -5.354 -3.908 1.00 0.63 H new ATOM 0 HB2 GLU A 16 9.204 -6.108 -6.778 1.00 0.76 H new ATOM 0 HB3 GLU A 16 10.397 -5.707 -5.559 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.705 -7.711 -4.232 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.528 -8.116 -5.466 1.00 1.41 H new ATOM 271 N VAL A 17 8.938 -3.008 -4.882 1.00 0.61 N ATOM 272 CA VAL A 17 8.918 -1.629 -5.262 1.00 0.63 C ATOM 273 C VAL A 17 10.257 -1.035 -4.991 1.00 0.65 C ATOM 274 O VAL A 17 11.015 -1.630 -4.225 1.00 0.76 O ATOM 275 CB VAL A 17 7.904 -0.694 -4.671 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.504 -1.037 -5.209 1.00 0.96 C ATOM 277 CG2 VAL A 17 7.973 -0.903 -3.149 1.00 0.92 C ATOM 0 H VAL A 17 9.610 -3.194 -4.137 1.00 0.61 H new ATOM 0 HA VAL A 17 8.623 -1.701 -6.309 1.00 0.63 H new ATOM 0 HB VAL A 17 8.104 0.345 -4.932 1.00 0.70 H new ATOM 0 HG11 VAL A 17 5.771 -0.355 -4.777 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.497 -0.937 -6.294 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.251 -2.062 -4.937 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.254 -0.247 -2.659 1.00 0.92 H new ATOM 0 HG22 VAL A 17 7.737 -1.941 -2.913 1.00 0.92 H new ATOM 0 HG23 VAL A 17 8.977 -0.670 -2.795 1.00 0.92 H new ATOM 287 N GLU A 18 10.668 0.057 -5.659 1.00 0.68 N ATOM 288 CA GLU A 18 11.878 0.675 -5.214 1.00 0.74 C ATOM 289 C GLU A 18 11.529 1.788 -4.287 1.00 0.71 C ATOM 290 O GLU A 18 10.337 2.089 -4.282 1.00 0.74 O ATOM 291 CB GLU A 18 12.614 1.220 -6.451 1.00 0.88 C ATOM 292 CG GLU A 18 12.871 0.180 -7.544 1.00 1.16 C ATOM 293 CD GLU A 18 13.871 -0.828 -6.999 1.00 1.71 C ATOM 294 OE1 GLU A 18 14.999 -0.473 -6.562 1.00 2.35 O ATOM 295 OE2 GLU A 18 13.579 -2.045 -7.148 1.00 2.33 O ATOM 0 H GLU A 18 10.200 0.490 -6.455 1.00 0.68 H new ATOM 0 HA GLU A 18 12.518 -0.035 -4.691 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.031 2.038 -6.875 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.569 1.640 -6.135 1.00 0.88 H new ATOM 0 HG2 GLU A 18 11.942 -0.317 -7.825 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.261 0.658 -8.442 1.00 1.16 H new ATOM 302 N PRO A 19 12.272 2.276 -3.339 1.00 0.74 N ATOM 303 CA PRO A 19 11.755 3.249 -2.422 1.00 0.74 C ATOM 304 C PRO A 19 11.617 4.595 -3.047 1.00 0.70 C ATOM 305 O PRO A 19 10.965 5.452 -2.452 1.00 0.74 O ATOM 306 CB PRO A 19 12.863 3.274 -1.371 1.00 0.86 C ATOM 307 CG PRO A 19 14.203 2.857 -1.997 1.00 0.95 C ATOM 308 CD PRO A 19 13.663 1.927 -3.097 1.00 0.82 C ATOM 0 HA PRO A 19 10.759 3.008 -2.050 1.00 0.74 H new ATOM 0 HB2 PRO A 19 12.948 4.274 -0.946 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.612 2.600 -0.552 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.765 3.702 -2.396 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.857 2.343 -1.293 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.248 2.037 -4.010 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.746 0.885 -2.789 1.00 0.82 H new ATOM 316 N SER A 20 12.170 4.865 -4.243 1.00 0.70 N ATOM 317 CA SER A 20 12.021 6.047 -5.034 1.00 0.74 C ATOM 318 C SER A 20 10.734 6.075 -5.785 1.00 0.71 C ATOM 319 O SER A 20 10.500 6.998 -6.565 1.00 0.80 O ATOM 320 CB SER A 20 13.054 6.071 -6.172 1.00 0.89 C ATOM 321 OG SER A 20 13.204 4.803 -6.795 1.00 1.45 O ATOM 0 H SER A 20 12.781 4.187 -4.699 1.00 0.70 H new ATOM 0 HA SER A 20 12.111 6.866 -4.320 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.751 6.806 -6.918 1.00 0.89 H new ATOM 0 HB3 SER A 20 14.017 6.395 -5.778 1.00 0.89 H new ATOM 0 HG SER A 20 13.869 4.868 -7.512 1.00 1.45 H new ATOM 327 N ASP A 21 9.891 5.059 -5.528 1.00 0.70 N ATOM 328 CA ASP A 21 8.554 4.909 -6.010 1.00 0.73 C ATOM 329 C ASP A 21 7.484 5.424 -5.110 1.00 0.64 C ATOM 330 O ASP A 21 7.551 5.407 -3.882 1.00 0.66 O ATOM 331 CB ASP A 21 8.241 3.445 -6.361 1.00 0.87 C ATOM 332 CG ASP A 21 9.028 3.002 -7.587 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.033 3.767 -8.589 1.00 1.69 O ATOM 334 OD2 ASP A 21 9.414 1.809 -7.718 1.00 1.50 O ATOM 0 H ASP A 21 10.170 4.279 -4.933 1.00 0.70 H new ATOM 0 HA ASP A 21 8.537 5.536 -6.901 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.486 2.803 -5.515 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.173 3.332 -6.548 1.00 0.87 H new ATOM 339 N THR A 22 6.342 5.848 -5.679 1.00 0.63 N ATOM 340 CA THR A 22 5.246 6.387 -4.934 1.00 0.58 C ATOM 341 C THR A 22 4.322 5.392 -4.323 1.00 0.53 C ATOM 342 O THR A 22 4.265 4.199 -4.621 1.00 0.58 O ATOM 343 CB THR A 22 4.334 7.324 -5.670 1.00 0.63 C ATOM 344 OG1 THR A 22 3.861 6.797 -6.900 1.00 0.70 O ATOM 345 CG2 THR A 22 5.359 8.371 -6.139 1.00 0.75 C ATOM 0 H THR A 22 6.176 5.815 -6.685 1.00 0.63 H new ATOM 0 HA THR A 22 5.827 6.916 -4.178 1.00 0.58 H new ATOM 0 HB THR A 22 3.482 7.610 -5.053 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.549 7.530 -7.472 1.00 0.70 H new ATOM 0 HG21 THR A 22 4.850 9.149 -6.707 1.00 0.75 H new ATOM 0 HG22 THR A 22 5.848 8.816 -5.272 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.107 7.891 -6.770 1.00 0.75 H new ATOM 353 N ILE A 23 3.541 5.832 -3.321 1.00 0.51 N ATOM 354 CA ILE A 23 2.469 5.056 -2.779 1.00 0.48 C ATOM 355 C ILE A 23 1.390 4.698 -3.741 1.00 0.48 C ATOM 356 O ILE A 23 0.834 3.601 -3.724 1.00 0.51 O ATOM 357 CB ILE A 23 1.899 5.757 -1.581 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.039 6.228 -0.662 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.797 4.934 -0.891 1.00 0.61 C ATOM 360 CD1 ILE A 23 4.183 5.300 -0.257 1.00 0.73 C ATOM 0 H ILE A 23 3.656 6.744 -2.879 1.00 0.51 H new ATOM 0 HA ILE A 23 2.910 4.100 -2.497 1.00 0.48 H new ATOM 0 HB ILE A 23 1.375 6.658 -1.901 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.492 7.096 -1.141 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.576 6.579 0.260 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.417 5.484 -0.030 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.016 4.753 -1.594 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.209 3.981 -0.559 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.874 5.837 0.393 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.781 4.437 0.274 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.711 4.963 -1.149 1.00 0.73 H new ATOM 372 N GLU A 24 1.121 5.631 -4.673 1.00 0.50 N ATOM 373 CA GLU A 24 0.481 5.405 -5.932 1.00 0.53 C ATOM 374 C GLU A 24 0.930 4.295 -6.817 1.00 0.50 C ATOM 375 O GLU A 24 0.103 3.591 -7.395 1.00 0.55 O ATOM 376 CB GLU A 24 0.396 6.696 -6.765 1.00 0.64 C ATOM 377 CG GLU A 24 -0.253 7.868 -6.026 1.00 0.95 C ATOM 378 CD GLU A 24 -1.773 7.839 -5.971 1.00 1.05 C ATOM 379 OE1 GLU A 24 -2.341 8.357 -6.969 1.00 1.56 O ATOM 380 OE2 GLU A 24 -2.417 7.113 -5.167 1.00 1.62 O ATOM 0 H GLU A 24 1.369 6.611 -4.536 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.487 5.054 -5.575 1.00 0.53 H new ATOM 0 HB2 GLU A 24 1.401 6.985 -7.073 1.00 0.64 H new ATOM 0 HB3 GLU A 24 -0.170 6.494 -7.674 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.131 7.891 -5.006 1.00 0.95 H new ATOM 0 HG3 GLU A 24 0.059 8.796 -6.505 1.00 0.95 H new ATOM 387 N ASN A 25 2.232 3.966 -6.903 1.00 0.51 N ATOM 388 CA ASN A 25 2.689 2.845 -7.663 1.00 0.52 C ATOM 389 C ASN A 25 2.166 1.535 -7.183 1.00 0.47 C ATOM 390 O ASN A 25 1.912 0.650 -7.999 1.00 0.53 O ATOM 391 CB ASN A 25 4.212 2.779 -7.450 1.00 0.64 C ATOM 392 CG ASN A 25 4.940 1.894 -8.452 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.695 0.971 -8.152 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.686 2.142 -9.765 1.00 1.57 N ATOM 0 H ASN A 25 2.977 4.485 -6.439 1.00 0.51 H new ATOM 0 HA ASN A 25 2.359 2.988 -8.692 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.621 3.788 -7.508 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.412 2.411 -6.444 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.120 1.566 -10.486 1.00 1.57 H new ATOM 0 HD22 ASN A 25 4.062 2.904 -10.029 1.00 1.57 H new ATOM 401 N VAL A 26 1.973 1.430 -5.856 1.00 0.45 N ATOM 402 CA VAL A 26 1.520 0.279 -5.137 1.00 0.44 C ATOM 403 C VAL A 26 0.095 -0.051 -5.417 1.00 0.40 C ATOM 404 O VAL A 26 -0.283 -1.193 -5.675 1.00 0.44 O ATOM 405 CB VAL A 26 1.773 0.401 -3.664 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.344 -0.886 -2.940 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.295 0.538 -3.489 1.00 0.62 C ATOM 0 H VAL A 26 2.150 2.219 -5.234 1.00 0.45 H new ATOM 0 HA VAL A 26 2.114 -0.558 -5.505 1.00 0.44 H new ATOM 0 HB VAL A 26 1.220 1.248 -3.258 1.00 0.50 H new ATOM 0 HG11 VAL A 26 1.534 -0.783 -1.872 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.281 -1.059 -3.105 1.00 0.60 H new ATOM 0 HG13 VAL A 26 1.913 -1.730 -3.330 1.00 0.60 H new ATOM 0 HG21 VAL A 26 3.533 0.630 -2.429 1.00 0.62 H new ATOM 0 HG22 VAL A 26 3.789 -0.344 -3.896 1.00 0.62 H new ATOM 0 HG23 VAL A 26 3.644 1.425 -4.018 1.00 0.62 H new ATOM 417 N LYS A 27 -0.711 1.025 -5.481 1.00 0.40 N ATOM 418 CA LYS A 27 -2.088 0.953 -5.859 1.00 0.41 C ATOM 419 C LYS A 27 -2.263 0.575 -7.289 1.00 0.38 C ATOM 420 O LYS A 27 -3.158 -0.206 -7.606 1.00 0.42 O ATOM 421 CB LYS A 27 -2.737 2.332 -5.661 1.00 0.51 C ATOM 422 CG LYS A 27 -2.624 2.908 -4.248 1.00 0.76 C ATOM 423 CD LYS A 27 -3.292 4.284 -4.211 1.00 0.82 C ATOM 424 CE LYS A 27 -2.893 5.061 -2.954 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.601 6.359 -3.024 1.00 1.11 N ATOM 0 H LYS A 27 -0.396 1.970 -5.264 1.00 0.40 H new ATOM 0 HA LYS A 27 -2.554 0.190 -5.235 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.282 3.034 -6.360 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.792 2.260 -5.924 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -3.101 2.240 -3.531 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.576 2.991 -3.959 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -3.010 4.852 -5.097 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.375 4.166 -4.240 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.173 4.514 -2.054 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -1.814 5.209 -2.915 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.273 6.975 -2.253 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.403 6.814 -3.938 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.625 6.202 -2.930 1.00 1.11 H new ATOM 439 N ALA A 28 -1.376 0.986 -8.214 1.00 0.39 N ATOM 440 CA ALA A 28 -1.383 0.498 -9.558 1.00 0.39 C ATOM 441 C ALA A 28 -1.111 -0.957 -9.721 1.00 0.36 C ATOM 442 O ALA A 28 -1.846 -1.682 -10.389 1.00 0.42 O ATOM 443 CB ALA A 28 -0.428 1.360 -10.401 1.00 0.51 C ATOM 0 H ALA A 28 -0.642 1.669 -8.025 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.408 0.594 -9.916 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.424 0.999 -11.429 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.762 2.397 -10.382 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.579 1.296 -9.989 1.00 0.51 H new ATOM 449 N LYS A 29 -0.146 -1.518 -8.969 1.00 0.39 N ATOM 450 CA LYS A 29 0.048 -2.930 -8.852 1.00 0.43 C ATOM 451 C LYS A 29 -1.100 -3.660 -8.244 1.00 0.44 C ATOM 452 O LYS A 29 -1.484 -4.712 -8.752 1.00 0.54 O ATOM 453 CB LYS A 29 1.318 -3.208 -8.031 1.00 0.54 C ATOM 454 CG LYS A 29 2.657 -3.057 -8.756 1.00 0.65 C ATOM 455 CD LYS A 29 3.795 -3.635 -7.913 1.00 1.08 C ATOM 456 CE LYS A 29 5.164 -3.456 -8.574 1.00 1.24 C ATOM 457 NZ LYS A 29 5.387 -4.254 -9.800 1.00 1.44 N ATOM 0 H LYS A 29 0.521 -0.970 -8.425 1.00 0.39 H new ATOM 0 HA LYS A 29 0.143 -3.305 -9.871 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.320 -2.538 -7.171 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.255 -4.224 -7.642 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.615 -3.567 -9.718 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.848 -2.004 -8.962 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.801 -3.151 -6.936 1.00 1.08 H new ATOM 0 HD3 LYS A 29 3.614 -4.696 -7.742 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.295 -2.402 -8.818 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.935 -3.714 -7.848 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.340 -4.063 -10.170 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 5.299 -5.266 -9.576 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 4.679 -3.995 -10.516 1.00 1.44 H new ATOM 471 N ILE A 30 -1.811 -3.142 -7.227 1.00 0.41 N ATOM 472 CA ILE A 30 -2.987 -3.767 -6.703 1.00 0.44 C ATOM 473 C ILE A 30 -4.096 -3.886 -7.690 1.00 0.45 C ATOM 474 O ILE A 30 -4.922 -4.795 -7.767 1.00 0.56 O ATOM 475 CB ILE A 30 -3.279 -3.296 -5.309 1.00 0.45 C ATOM 476 CG1 ILE A 30 -2.136 -3.640 -4.339 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.544 -3.972 -4.753 1.00 0.56 C ATOM 478 CD1 ILE A 30 -2.074 -3.116 -2.905 1.00 1.32 C ATOM 0 H ILE A 30 -1.564 -2.270 -6.758 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.801 -4.829 -6.545 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.407 -2.216 -5.378 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -2.104 -4.727 -4.272 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -1.213 -3.323 -4.824 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.733 -3.613 -3.741 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.395 -3.730 -5.389 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.401 -5.052 -4.734 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.175 -3.495 -2.418 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.049 -2.026 -2.917 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.954 -3.453 -2.356 1.00 1.32 H new ATOM 490 N GLN A 31 -4.180 -2.849 -8.541 1.00 0.41 N ATOM 491 CA GLN A 31 -5.098 -2.830 -9.637 1.00 0.48 C ATOM 492 C GLN A 31 -4.827 -3.834 -10.705 1.00 0.52 C ATOM 493 O GLN A 31 -5.803 -4.442 -11.140 1.00 0.66 O ATOM 494 CB GLN A 31 -5.151 -1.448 -10.311 1.00 0.52 C ATOM 495 CG GLN A 31 -6.228 -1.355 -11.393 1.00 0.70 C ATOM 496 CD GLN A 31 -6.600 0.000 -11.978 1.00 0.97 C ATOM 497 OE1 GLN A 31 -5.820 0.942 -12.102 1.00 1.70 O ATOM 498 NE2 GLN A 31 -7.902 0.202 -12.319 1.00 1.43 N ATOM 0 H GLN A 31 -3.603 -2.011 -8.468 1.00 0.41 H new ATOM 0 HA GLN A 31 -6.049 -3.085 -9.170 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.337 -0.687 -9.553 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.179 -1.227 -10.753 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.913 -1.991 -12.221 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -7.138 -1.793 -10.984 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -8.577 -0.558 -12.229 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -8.203 1.113 -12.665 1.00 1.43 H new ATOM 507 N ASP A 32 -3.555 -4.195 -10.950 1.00 0.50 N ATOM 508 CA ASP A 32 -3.178 -5.269 -11.815 1.00 0.60 C ATOM 509 C ASP A 32 -3.491 -6.554 -11.127 1.00 0.65 C ATOM 510 O ASP A 32 -4.193 -7.387 -11.698 1.00 0.81 O ATOM 511 CB ASP A 32 -1.689 -5.056 -12.140 1.00 0.67 C ATOM 512 CG ASP A 32 -0.928 -6.073 -12.979 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.498 -7.003 -13.608 1.00 1.51 O ATOM 514 OD2 ASP A 32 0.325 -5.939 -13.012 1.00 1.55 O ATOM 0 H ASP A 32 -2.757 -3.719 -10.528 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.723 -5.300 -12.759 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.605 -4.094 -12.646 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -1.162 -4.964 -11.190 1.00 0.67 H new ATOM 519 N LYS A 33 -2.990 -6.745 -9.894 1.00 0.62 N ATOM 520 CA LYS A 33 -3.117 -7.973 -9.173 1.00 0.73 C ATOM 521 C LYS A 33 -4.512 -8.339 -8.797 1.00 0.69 C ATOM 522 O LYS A 33 -4.913 -9.483 -9.005 1.00 0.83 O ATOM 523 CB LYS A 33 -2.376 -7.947 -7.826 1.00 0.85 C ATOM 524 CG LYS A 33 -0.852 -7.839 -7.914 1.00 1.31 C ATOM 525 CD LYS A 33 -0.279 -9.226 -8.215 1.00 1.71 C ATOM 526 CE LYS A 33 1.250 -9.257 -8.269 1.00 2.26 C ATOM 527 NZ LYS A 33 1.852 -10.577 -8.560 1.00 2.62 N ATOM 0 H LYS A 33 -2.481 -6.023 -9.383 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.702 -8.689 -9.882 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.749 -7.106 -7.242 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.627 -8.854 -7.275 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.568 -7.135 -8.696 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.445 -7.457 -6.978 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.622 -9.925 -7.452 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.675 -9.575 -9.169 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.583 -8.550 -9.029 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.637 -8.904 -7.313 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.888 -10.490 -8.574 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.572 -11.256 -7.824 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.520 -10.913 -9.486 1.00 2.62 H new ATOM 541 N GLU A 34 -5.309 -7.447 -8.182 1.00 0.63 N ATOM 542 CA GLU A 34 -6.604 -7.707 -7.632 1.00 0.67 C ATOM 543 C GLU A 34 -7.714 -7.107 -8.423 1.00 0.69 C ATOM 544 O GLU A 34 -8.662 -7.816 -8.758 1.00 0.95 O ATOM 545 CB GLU A 34 -6.708 -7.314 -6.149 1.00 0.73 C ATOM 546 CG GLU A 34 -5.672 -7.907 -5.191 1.00 0.83 C ATOM 547 CD GLU A 34 -5.670 -9.412 -4.969 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.646 -9.960 -4.389 1.00 1.48 O ATOM 549 OE2 GLU A 34 -4.643 -10.079 -5.267 1.00 1.37 O ATOM 0 H GLU A 34 -5.027 -6.474 -8.061 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.723 -8.789 -7.695 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.646 -6.228 -6.083 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.698 -7.599 -5.793 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.684 -7.624 -5.554 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.805 -7.428 -4.221 1.00 0.83 H new ATOM 556 N GLY A 35 -7.568 -5.812 -8.754 1.00 0.63 N ATOM 557 CA GLY A 35 -8.544 -5.186 -9.591 1.00 0.68 C ATOM 558 C GLY A 35 -9.202 -3.988 -8.998 1.00 0.76 C ATOM 559 O GLY A 35 -10.312 -3.661 -9.413 1.00 1.12 O ATOM 0 H GLY A 35 -6.799 -5.213 -8.453 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -8.066 -4.895 -10.526 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.312 -5.919 -9.840 1.00 0.68 H new ATOM 563 N ILE A 36 -8.582 -3.438 -7.938 1.00 0.70 N ATOM 564 CA ILE A 36 -9.133 -2.362 -7.174 1.00 0.76 C ATOM 565 C ILE A 36 -8.724 -1.055 -7.763 1.00 0.71 C ATOM 566 O ILE A 36 -7.514 -0.901 -7.921 1.00 0.73 O ATOM 567 CB ILE A 36 -8.718 -2.399 -5.734 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.659 -3.840 -5.201 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.752 -1.545 -4.981 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.387 -3.876 -3.697 1.00 1.16 C ATOM 0 H ILE A 36 -7.671 -3.751 -7.603 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.216 -2.477 -7.210 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.711 -2.004 -5.597 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.601 -4.345 -5.413 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -7.878 -4.390 -5.725 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.507 -1.530 -3.919 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.737 -0.527 -5.372 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.746 -1.972 -5.118 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.353 -4.911 -3.358 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.432 -3.394 -3.488 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -9.182 -3.348 -3.171 1.00 1.16 H new ATOM 582 N PRO A 37 -9.505 -0.053 -8.036 1.00 0.75 N ATOM 583 CA PRO A 37 -8.972 1.173 -8.556 1.00 0.79 C ATOM 584 C PRO A 37 -8.139 2.012 -7.649 1.00 0.75 C ATOM 585 O PRO A 37 -8.287 1.898 -6.433 1.00 0.75 O ATOM 586 CB PRO A 37 -10.190 2.042 -8.862 1.00 0.95 C ATOM 587 CG PRO A 37 -11.248 1.016 -9.293 1.00 1.02 C ATOM 588 CD PRO A 37 -10.925 -0.148 -8.342 1.00 0.85 C ATOM 0 HA PRO A 37 -8.321 0.877 -9.379 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.511 2.609 -7.988 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.982 2.764 -9.652 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.264 1.389 -9.160 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.147 0.734 -10.341 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.523 -0.083 -7.433 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.158 -1.105 -8.808 1.00 0.85 H new ATOM 596 N PRO A 38 -7.336 2.935 -8.090 1.00 0.81 N ATOM 597 CA PRO A 38 -6.366 3.534 -7.221 1.00 0.85 C ATOM 598 C PRO A 38 -6.905 4.682 -6.439 1.00 0.89 C ATOM 599 O PRO A 38 -6.285 5.272 -5.556 1.00 0.99 O ATOM 600 CB PRO A 38 -5.219 3.965 -8.133 1.00 1.01 C ATOM 601 CG PRO A 38 -5.938 4.270 -9.457 1.00 1.25 C ATOM 602 CD PRO A 38 -6.930 3.097 -9.478 1.00 0.98 C ATOM 0 HA PRO A 38 -6.044 2.823 -6.461 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.699 4.840 -7.744 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.475 3.177 -8.248 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.435 5.240 -9.451 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -5.263 4.264 -10.312 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.785 3.312 -10.119 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.464 2.190 -9.863 1.00 0.98 H new ATOM 610 N ASP A 39 -8.179 5.070 -6.629 1.00 0.96 N ATOM 611 CA ASP A 39 -8.879 6.094 -5.917 1.00 1.11 C ATOM 612 C ASP A 39 -9.464 5.588 -4.643 1.00 1.00 C ATOM 613 O ASP A 39 -9.521 6.322 -3.657 1.00 1.14 O ATOM 614 CB ASP A 39 -9.880 6.768 -6.873 1.00 1.39 C ATOM 615 CG ASP A 39 -10.903 5.769 -7.394 1.00 1.73 C ATOM 616 OD1 ASP A 39 -10.508 5.076 -8.368 1.00 2.25 O ATOM 617 OD2 ASP A 39 -12.019 5.664 -6.816 1.00 2.23 O ATOM 0 H ASP A 39 -8.766 4.631 -7.339 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.186 6.868 -5.586 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.391 7.579 -6.355 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -9.343 7.213 -7.711 1.00 1.39 H new ATOM 622 N GLN A 40 -9.782 4.290 -4.500 1.00 0.87 N ATOM 623 CA GLN A 40 -10.387 3.701 -3.346 1.00 0.84 C ATOM 624 C GLN A 40 -9.362 3.364 -2.319 1.00 0.67 C ATOM 625 O GLN A 40 -9.539 3.487 -1.108 1.00 0.80 O ATOM 626 CB GLN A 40 -11.135 2.418 -3.746 1.00 0.95 C ATOM 627 CG GLN A 40 -12.127 2.665 -4.884 1.00 1.32 C ATOM 628 CD GLN A 40 -12.875 1.381 -5.214 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.709 0.302 -4.647 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.716 1.494 -6.277 1.00 2.02 N ATOM 0 H GLN A 40 -9.605 3.608 -5.238 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.084 4.425 -2.924 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.415 1.659 -4.051 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.667 2.024 -2.880 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.834 3.444 -4.598 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -11.598 3.024 -5.767 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.841 2.397 -6.735 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.222 0.676 -6.617 1.00 2.02 H new ATOM 639 N GLN A 41 -8.159 2.960 -2.764 1.00 0.56 N ATOM 640 CA GLN A 41 -7.131 2.517 -1.873 1.00 0.51 C ATOM 641 C GLN A 41 -6.382 3.552 -1.107 1.00 0.49 C ATOM 642 O GLN A 41 -5.786 4.393 -1.778 1.00 0.65 O ATOM 643 CB GLN A 41 -6.087 1.754 -2.704 1.00 0.67 C ATOM 644 CG GLN A 41 -6.592 0.634 -3.615 1.00 0.69 C ATOM 645 CD GLN A 41 -5.398 0.159 -4.432 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.366 -0.259 -3.907 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.586 0.028 -5.772 1.00 0.61 N ATOM 0 H GLN A 41 -7.896 2.940 -3.749 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.665 1.931 -1.125 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.556 2.477 -3.323 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.358 1.326 -2.017 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -7.008 -0.184 -3.027 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.387 0.995 -4.267 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.443 0.376 -6.203 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.871 -0.418 -6.346 1.00 0.61 H new ATOM 656 N ARG A 42 -6.405 3.496 0.237 1.00 0.47 N ATOM 657 CA ARG A 42 -5.522 4.257 1.066 1.00 0.55 C ATOM 658 C ARG A 42 -4.474 3.310 1.544 1.00 0.46 C ATOM 659 O ARG A 42 -4.651 2.097 1.452 1.00 0.52 O ATOM 660 CB ARG A 42 -6.217 5.043 2.190 1.00 0.73 C ATOM 661 CG ARG A 42 -7.295 6.006 1.687 1.00 1.04 C ATOM 662 CD ARG A 42 -7.948 6.825 2.801 1.00 1.28 C ATOM 663 NE ARG A 42 -8.729 7.959 2.230 1.00 1.69 N ATOM 664 CZ ARG A 42 -10.089 8.064 2.285 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.888 7.048 2.721 1.00 2.34 N ATOM 666 NH2 ARG A 42 -10.652 9.235 1.867 1.00 2.78 N ATOM 0 H ARG A 42 -7.053 2.907 0.760 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.072 5.063 0.486 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -6.668 4.339 2.889 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -5.467 5.607 2.745 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.853 6.686 0.958 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.065 5.437 1.166 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.604 6.186 3.393 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.182 7.207 3.476 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.213 8.707 1.767 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -10.473 6.166 3.023 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -11.900 7.170 2.746 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -10.060 9.993 1.529 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -11.665 9.352 1.893 1.00 2.78 H new ATOM 680 N LEU A 43 -3.321 3.732 2.090 1.00 0.46 N ATOM 681 CA LEU A 43 -2.341 2.919 2.744 1.00 0.42 C ATOM 682 C LEU A 43 -1.956 3.469 4.073 1.00 0.43 C ATOM 683 O LEU A 43 -1.731 4.666 4.251 1.00 0.55 O ATOM 684 CB LEU A 43 -1.092 2.589 1.911 1.00 0.55 C ATOM 685 CG LEU A 43 -1.310 1.675 0.692 1.00 0.65 C ATOM 686 CD1 LEU A 43 -1.780 2.408 -0.575 1.00 1.17 C ATOM 687 CD2 LEU A 43 -0.026 0.860 0.462 1.00 1.12 C ATOM 0 H LEU A 43 -3.053 4.716 2.073 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.851 1.966 2.884 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.655 3.525 1.563 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.358 2.118 2.565 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.140 1.006 0.917 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -1.909 1.689 -1.384 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -2.730 2.905 -0.377 1.00 1.17 H new ATOM 0 HD13 LEU A 43 -1.035 3.150 -0.863 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -0.160 0.205 -0.399 1.00 1.12 H new ATOM 0 HD22 LEU A 43 0.807 1.538 0.276 1.00 1.12 H new ATOM 0 HD23 LEU A 43 0.186 0.259 1.346 1.00 1.12 H new ATOM 699 N ILE A 44 -1.917 2.551 5.056 1.00 0.42 N ATOM 700 CA ILE A 44 -1.521 2.814 6.405 1.00 0.46 C ATOM 701 C ILE A 44 -0.423 1.884 6.792 1.00 0.42 C ATOM 702 O ILE A 44 -0.358 0.666 6.633 1.00 0.53 O ATOM 703 CB ILE A 44 -2.677 2.485 7.303 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.660 3.635 7.021 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.245 2.476 8.778 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.988 3.598 7.776 1.00 1.27 C ATOM 0 H ILE A 44 -2.175 1.576 4.901 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.207 3.854 6.491 1.00 0.46 H new ATOM 0 HB ILE A 44 -3.101 1.498 7.120 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.161 4.575 7.255 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -3.875 3.645 5.953 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.102 2.235 9.407 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.466 1.728 8.924 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.860 3.459 9.050 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.592 4.460 7.492 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.523 2.682 7.526 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.797 3.626 8.849 1.00 1.27 H new ATOM 718 N PHE A 45 0.701 2.467 7.249 1.00 0.42 N ATOM 719 CA PHE A 45 1.802 1.762 7.827 1.00 0.46 C ATOM 720 C PHE A 45 2.096 2.408 9.136 1.00 0.68 C ATOM 721 O PHE A 45 2.135 3.610 9.396 1.00 1.50 O ATOM 722 CB PHE A 45 3.024 1.898 6.903 1.00 0.56 C ATOM 723 CG PHE A 45 4.385 1.586 7.424 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.741 0.285 7.688 1.00 1.19 C ATOM 725 CD2 PHE A 45 5.216 2.606 7.826 1.00 1.08 C ATOM 726 CE1 PHE A 45 5.852 -0.021 8.438 1.00 1.33 C ATOM 727 CE2 PHE A 45 6.404 2.278 8.436 1.00 1.20 C ATOM 728 CZ PHE A 45 6.712 0.989 8.802 1.00 1.02 C ATOM 0 H PHE A 45 0.848 3.476 7.213 1.00 0.42 H new ATOM 0 HA PHE A 45 1.571 0.705 7.958 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.851 1.256 6.039 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.043 2.925 6.538 1.00 0.56 H new ATOM 0 HD1 PHE A 45 4.133 -0.517 7.297 1.00 1.19 H new ATOM 0 HD2 PHE A 45 4.942 3.638 7.667 1.00 1.08 H new ATOM 0 HE1 PHE A 45 6.047 -1.040 8.737 1.00 1.33 H new ATOM 0 HE2 PHE A 45 7.121 3.061 8.635 1.00 1.20 H new ATOM 0 HZ PHE A 45 7.610 0.774 9.363 1.00 1.02 H new ATOM 738 N ALA A 46 2.394 1.523 10.104 1.00 0.81 N ATOM 739 CA ALA A 46 2.720 1.774 11.474 1.00 0.96 C ATOM 740 C ALA A 46 1.756 2.627 12.223 1.00 0.97 C ATOM 741 O ALA A 46 2.145 3.259 13.204 1.00 1.21 O ATOM 742 CB ALA A 46 4.215 2.128 11.566 1.00 1.20 C ATOM 0 H ALA A 46 2.407 0.523 9.901 1.00 0.81 H new ATOM 0 HA ALA A 46 2.580 0.859 12.050 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.480 2.322 12.605 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.810 1.296 11.190 1.00 1.20 H new ATOM 0 HB3 ALA A 46 4.416 3.017 10.968 1.00 1.20 H new ATOM 748 N GLY A 47 0.457 2.725 11.887 1.00 0.99 N ATOM 749 CA GLY A 47 -0.538 3.554 12.493 1.00 1.10 C ATOM 750 C GLY A 47 -0.518 4.923 11.907 1.00 1.03 C ATOM 751 O GLY A 47 -1.125 5.763 12.569 1.00 1.30 O ATOM 0 H GLY A 47 0.071 2.173 11.121 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.523 3.108 12.353 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.364 3.611 13.568 1.00 1.10 H new ATOM 755 N LYS A 48 0.163 5.174 10.775 1.00 0.98 N ATOM 756 CA LYS A 48 0.131 6.443 10.116 1.00 1.05 C ATOM 757 C LYS A 48 -0.291 6.147 8.718 1.00 0.84 C ATOM 758 O LYS A 48 0.181 5.205 8.085 1.00 0.81 O ATOM 759 CB LYS A 48 1.511 7.124 10.096 1.00 1.42 C ATOM 760 CG LYS A 48 1.478 8.575 9.613 1.00 1.61 C ATOM 761 CD LYS A 48 2.937 9.009 9.455 1.00 1.87 C ATOM 762 CE LYS A 48 3.617 9.139 10.819 1.00 2.22 C ATOM 763 NZ LYS A 48 2.815 9.863 11.830 1.00 2.55 N ATOM 0 H LYS A 48 0.748 4.481 10.308 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.543 7.125 10.636 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.934 7.095 11.100 1.00 1.42 H new ATOM 0 HB3 LYS A 48 2.179 6.552 9.452 1.00 1.42 H new ATOM 0 HG2 LYS A 48 0.943 8.658 8.667 1.00 1.61 H new ATOM 0 HG3 LYS A 48 0.959 9.211 10.329 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.473 8.282 8.844 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.982 9.963 8.929 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.842 8.142 11.197 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.569 9.654 10.690 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 3.424 10.132 12.629 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 2.407 10.719 11.402 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 2.049 9.248 12.171 1.00 2.55 H new ATOM 777 N GLN A 49 -1.307 6.877 8.222 1.00 0.84 N ATOM 778 CA GLN A 49 -1.834 6.905 6.893 1.00 0.80 C ATOM 779 C GLN A 49 -1.037 7.813 6.021 1.00 0.72 C ATOM 780 O GLN A 49 -0.707 8.951 6.351 1.00 0.83 O ATOM 781 CB GLN A 49 -3.223 7.531 7.107 1.00 1.03 C ATOM 782 CG GLN A 49 -4.052 7.662 5.828 1.00 1.67 C ATOM 783 CD GLN A 49 -5.482 8.092 6.122 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.419 7.420 5.692 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.593 9.230 6.858 1.00 2.48 N ATOM 0 H GLN A 49 -1.816 7.522 8.827 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.835 5.924 6.417 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.776 6.926 7.825 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.100 8.519 7.551 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.583 8.388 5.164 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.061 6.708 5.301 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.754 9.719 7.170 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.515 9.594 7.098 1.00 2.48 H new ATOM 794 N LEU A 50 -0.586 7.216 4.902 1.00 0.69 N ATOM 795 CA LEU A 50 0.404 7.789 4.044 1.00 0.66 C ATOM 796 C LEU A 50 -0.157 8.830 3.139 1.00 0.72 C ATOM 797 O LEU A 50 -1.379 8.980 3.137 1.00 0.90 O ATOM 798 CB LEU A 50 1.192 6.723 3.265 1.00 0.65 C ATOM 799 CG LEU A 50 1.894 5.666 4.134 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.732 4.794 3.183 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.806 6.242 5.230 1.00 0.74 C ATOM 0 H LEU A 50 -0.921 6.306 4.585 1.00 0.69 H new ATOM 0 HA LEU A 50 1.114 8.293 4.700 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.510 6.215 2.583 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.942 7.223 2.652 1.00 0.65 H new ATOM 0 HG LEU A 50 1.124 5.107 4.666 1.00 0.64 H new ATOM 0 HD11 LEU A 50 3.251 4.026 3.756 1.00 0.77 H new ATOM 0 HD12 LEU A 50 2.077 4.320 2.452 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.462 5.417 2.667 1.00 0.77 H new ATOM 0 HD21 LEU A 50 3.259 5.426 5.793 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.590 6.845 4.771 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.217 6.864 5.904 1.00 0.74 H new ATOM 813 N GLU A 51 0.638 9.695 2.484 1.00 0.70 N ATOM 814 CA GLU A 51 0.202 10.659 1.522 1.00 0.76 C ATOM 815 C GLU A 51 0.388 10.012 0.193 1.00 0.77 C ATOM 816 O GLU A 51 1.152 9.059 0.043 1.00 1.23 O ATOM 817 CB GLU A 51 0.942 12.006 1.593 1.00 0.88 C ATOM 818 CG GLU A 51 0.500 12.997 2.672 1.00 1.35 C ATOM 819 CD GLU A 51 1.164 14.366 2.650 1.00 1.46 C ATOM 820 OE1 GLU A 51 0.641 15.281 1.960 1.00 1.94 O ATOM 821 OE2 GLU A 51 2.335 14.471 3.104 1.00 1.89 O ATOM 0 H GLU A 51 1.646 9.722 2.636 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.837 10.925 1.719 1.00 0.76 H new ATOM 0 HB2 GLU A 51 2.002 11.800 1.739 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.843 12.496 0.625 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.577 13.139 2.584 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.683 12.545 3.647 1.00 1.35 H new ATOM 828 N ASP A 52 -0.405 10.420 -0.813 1.00 0.66 N ATOM 829 CA ASP A 52 -0.450 9.642 -2.011 1.00 0.65 C ATOM 830 C ASP A 52 0.720 9.911 -2.894 1.00 0.60 C ATOM 831 O ASP A 52 1.420 8.965 -3.254 1.00 0.62 O ATOM 832 CB ASP A 52 -1.765 9.901 -2.768 1.00 0.81 C ATOM 833 CG ASP A 52 -2.937 9.587 -1.850 1.00 0.95 C ATOM 834 OD1 ASP A 52 -3.016 8.462 -1.286 1.00 1.56 O ATOM 835 OD2 ASP A 52 -3.745 10.526 -1.622 1.00 1.44 O ATOM 0 H ASP A 52 -0.993 11.254 -0.802 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.406 8.592 -1.722 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.812 10.939 -3.096 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.812 9.281 -3.663 1.00 0.81 H new ATOM 840 N GLY A 53 1.016 11.189 -3.190 1.00 0.68 N ATOM 841 CA GLY A 53 2.227 11.523 -3.873 1.00 0.73 C ATOM 842 C GLY A 53 3.472 11.813 -3.109 1.00 0.72 C ATOM 843 O GLY A 53 4.054 12.885 -3.271 1.00 0.97 O ATOM 0 H GLY A 53 0.422 11.985 -2.959 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.451 10.700 -4.552 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.018 12.397 -4.490 1.00 0.73 H new ATOM 847 N ARG A 54 3.949 10.833 -2.322 1.00 0.64 N ATOM 848 CA ARG A 54 5.263 10.813 -1.757 1.00 0.63 C ATOM 849 C ARG A 54 5.837 9.502 -2.171 1.00 0.59 C ATOM 850 O ARG A 54 5.173 8.594 -2.667 1.00 0.62 O ATOM 851 CB ARG A 54 5.171 10.905 -0.225 1.00 0.69 C ATOM 852 CG ARG A 54 4.240 12.002 0.292 1.00 0.82 C ATOM 853 CD ARG A 54 4.952 13.345 0.116 1.00 1.18 C ATOM 854 NE ARG A 54 3.997 14.371 0.620 1.00 1.50 N ATOM 855 CZ ARG A 54 3.655 15.521 -0.032 1.00 2.00 C ATOM 856 NH1 ARG A 54 4.551 16.082 -0.896 1.00 2.48 N ATOM 857 NH2 ARG A 54 2.463 16.172 0.101 1.00 2.49 N ATOM 0 H ARG A 54 3.393 10.017 -2.068 1.00 0.64 H new ATOM 0 HA ARG A 54 5.878 11.648 -2.092 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.831 9.945 0.164 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.170 11.076 0.176 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.299 11.994 -0.258 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.997 11.833 1.341 1.00 0.82 H new ATOM 0 HD2 ARG A 54 5.887 13.370 0.676 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.203 13.522 -0.930 1.00 1.18 H new ATOM 0 HE ARG A 54 3.563 14.200 1.527 1.00 1.50 H new ATOM 0 HH11 ARG A 54 5.459 15.642 -1.046 1.00 2.48 H new ATOM 0 HH12 ARG A 54 4.312 16.941 -1.392 1.00 2.48 H new ATOM 0 HH21 ARG A 54 1.747 15.802 0.726 1.00 2.49 H new ATOM 0 HH22 ARG A 54 2.288 17.028 -0.425 1.00 2.49 H new ATOM 871 N THR A 55 7.164 9.440 -1.960 1.00 0.63 N ATOM 872 CA THR A 55 7.876 8.236 -2.257 1.00 0.61 C ATOM 873 C THR A 55 7.987 7.552 -0.938 1.00 0.59 C ATOM 874 O THR A 55 7.954 8.112 0.157 1.00 0.64 O ATOM 875 CB THR A 55 9.269 8.382 -2.794 1.00 0.68 C ATOM 876 OG1 THR A 55 10.206 8.958 -1.894 1.00 0.75 O ATOM 877 CG2 THR A 55 9.310 9.186 -4.105 1.00 0.76 C ATOM 0 H THR A 55 7.733 10.203 -1.593 1.00 0.63 H new ATOM 0 HA THR A 55 7.332 7.719 -3.048 1.00 0.61 H new ATOM 0 HB THR A 55 9.571 7.349 -2.967 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.954 9.887 -1.709 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.340 9.263 -4.452 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.709 8.680 -4.861 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.910 10.185 -3.932 1.00 0.76 H new ATOM 885 N LEU A 56 8.277 6.244 -1.053 1.00 0.58 N ATOM 886 CA LEU A 56 8.533 5.428 0.094 1.00 0.59 C ATOM 887 C LEU A 56 9.738 5.790 0.891 1.00 0.64 C ATOM 888 O LEU A 56 9.853 5.561 2.094 1.00 0.70 O ATOM 889 CB LEU A 56 8.657 3.968 -0.372 1.00 0.60 C ATOM 890 CG LEU A 56 7.392 3.348 -0.988 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.550 2.365 -2.160 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.521 2.669 0.083 1.00 1.03 C ATOM 0 H LEU A 56 8.334 5.750 -1.943 1.00 0.58 H new ATOM 0 HA LEU A 56 7.692 5.589 0.768 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.461 3.908 -1.105 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.958 3.359 0.481 1.00 0.60 H new ATOM 0 HG LEU A 56 6.924 4.231 -1.424 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.567 2.019 -2.479 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.046 2.867 -2.991 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.149 1.512 -1.841 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.635 2.241 -0.386 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.092 1.878 0.569 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.218 3.406 0.826 1.00 1.03 H new ATOM 904 N SER A 57 10.696 6.383 0.156 1.00 0.68 N ATOM 905 CA SER A 57 11.943 6.918 0.608 1.00 0.75 C ATOM 906 C SER A 57 11.677 7.992 1.605 1.00 0.76 C ATOM 907 O SER A 57 12.369 8.077 2.619 1.00 0.84 O ATOM 908 CB SER A 57 12.802 7.436 -0.558 1.00 0.84 C ATOM 909 OG SER A 57 14.119 7.740 -0.120 1.00 1.19 O ATOM 0 H SER A 57 10.584 6.498 -0.851 1.00 0.68 H new ATOM 0 HA SER A 57 12.517 6.120 1.080 1.00 0.75 H new ATOM 0 HB2 SER A 57 12.841 6.686 -1.348 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.342 8.326 -0.987 1.00 0.84 H new ATOM 0 HG SER A 57 14.649 8.066 -0.877 1.00 1.19 H new ATOM 915 N ASP A 58 10.742 8.932 1.376 1.00 0.75 N ATOM 916 CA ASP A 58 10.368 9.945 2.313 1.00 0.78 C ATOM 917 C ASP A 58 9.926 9.471 3.655 1.00 0.77 C ATOM 918 O ASP A 58 10.255 10.077 4.673 1.00 0.86 O ATOM 919 CB ASP A 58 9.263 10.772 1.634 1.00 0.83 C ATOM 920 CG ASP A 58 9.812 11.406 0.363 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.693 12.293 0.518 1.00 1.90 O ATOM 922 OD2 ASP A 58 9.323 11.021 -0.732 1.00 1.86 O ATOM 0 H ASP A 58 10.224 8.988 0.499 1.00 0.75 H new ATOM 0 HA ASP A 58 11.261 10.525 2.546 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.411 10.135 1.397 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.903 11.545 2.313 1.00 0.83 H new ATOM 927 N TYR A 59 9.292 8.287 3.733 1.00 0.72 N ATOM 928 CA TYR A 59 8.896 7.619 4.933 1.00 0.73 C ATOM 929 C TYR A 59 9.999 6.797 5.505 1.00 0.76 C ATOM 930 O TYR A 59 9.967 6.349 6.650 1.00 0.89 O ATOM 931 CB TYR A 59 7.676 6.712 4.695 1.00 0.73 C ATOM 932 CG TYR A 59 6.476 7.549 4.410 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.814 8.130 5.464 1.00 0.74 C ATOM 934 CD2 TYR A 59 6.010 7.794 3.140 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.744 8.975 5.284 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.988 8.685 2.908 1.00 0.70 C ATOM 937 CZ TYR A 59 4.350 9.237 3.993 1.00 0.74 C ATOM 938 OH TYR A 59 3.302 10.151 3.750 1.00 0.86 O ATOM 0 H TYR A 59 9.039 7.760 2.897 1.00 0.72 H new ATOM 0 HA TYR A 59 8.635 8.403 5.643 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.869 6.039 3.860 1.00 0.73 H new ATOM 0 HB3 TYR A 59 7.497 6.089 5.571 1.00 0.73 H new ATOM 0 HD1 TYR A 59 6.145 7.916 6.469 1.00 0.74 H new ATOM 0 HD2 TYR A 59 6.457 7.275 2.305 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.232 9.417 6.126 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.695 8.944 1.901 1.00 0.70 H new ATOM 0 HH TYR A 59 3.665 10.964 3.340 1.00 0.86 H new ATOM 948 N ASN A 60 11.184 6.760 4.869 1.00 0.74 N ATOM 949 CA ASN A 60 12.200 5.841 5.277 1.00 0.79 C ATOM 950 C ASN A 60 11.758 4.428 5.443 1.00 0.75 C ATOM 951 O ASN A 60 11.948 3.794 6.481 1.00 0.86 O ATOM 952 CB ASN A 60 13.068 6.351 6.440 1.00 0.95 C ATOM 953 CG ASN A 60 13.675 7.734 6.243 1.00 1.25 C ATOM 954 OD1 ASN A 60 13.446 8.513 7.166 1.00 1.84 O ATOM 955 ND2 ASN A 60 14.472 7.926 5.157 1.00 1.83 N ATOM 0 H ASN A 60 11.436 7.358 4.082 1.00 0.74 H new ATOM 0 HA ASN A 60 12.860 5.802 4.410 1.00 0.79 H new ATOM 0 HB2 ASN A 60 12.461 6.364 7.345 1.00 0.95 H new ATOM 0 HB3 ASN A 60 13.876 5.639 6.608 1.00 0.95 H new ATOM 0 HD21 ASN A 60 14.969 8.809 5.039 1.00 1.83 H new ATOM 0 HD22 ASN A 60 14.573 7.187 4.461 1.00 1.83 H new ATOM 962 N ILE A 61 11.086 3.929 4.392 1.00 0.67 N ATOM 963 CA ILE A 61 10.435 2.659 4.297 1.00 0.65 C ATOM 964 C ILE A 61 11.444 1.744 3.694 1.00 0.66 C ATOM 965 O ILE A 61 12.046 2.006 2.654 1.00 0.75 O ATOM 966 CB ILE A 61 9.070 2.601 3.679 1.00 0.63 C ATOM 967 CG1 ILE A 61 8.088 3.282 4.647 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.688 1.166 3.281 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.701 3.605 4.093 1.00 0.82 C ATOM 0 H ILE A 61 10.990 4.465 3.530 1.00 0.67 H new ATOM 0 HA ILE A 61 10.139 2.346 5.298 1.00 0.65 H new ATOM 0 HB ILE A 61 9.042 3.146 2.735 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.966 2.639 5.519 1.00 0.70 H new ATOM 0 HG13 ILE A 61 8.541 4.210 4.996 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.693 1.164 2.837 1.00 0.72 H new ATOM 0 HG22 ILE A 61 9.409 0.785 2.558 1.00 0.72 H new ATOM 0 HG23 ILE A 61 8.691 0.530 4.166 1.00 0.72 H new ATOM 0 HD11 ILE A 61 6.102 4.082 4.868 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.797 4.280 3.242 1.00 0.82 H new ATOM 0 HD13 ILE A 61 6.214 2.684 3.773 1.00 0.82 H new ATOM 981 N GLN A 62 11.724 0.622 4.377 1.00 0.67 N ATOM 982 CA GLN A 62 12.728 -0.367 4.132 1.00 0.70 C ATOM 983 C GLN A 62 12.043 -1.571 3.580 1.00 0.62 C ATOM 984 O GLN A 62 10.849 -1.553 3.292 1.00 0.64 O ATOM 985 CB GLN A 62 13.574 -0.734 5.362 1.00 0.85 C ATOM 986 CG GLN A 62 14.180 0.537 5.959 1.00 1.27 C ATOM 987 CD GLN A 62 15.248 0.122 6.962 1.00 1.57 C ATOM 988 OE1 GLN A 62 14.901 -0.346 8.045 1.00 2.08 O ATOM 989 NE2 GLN A 62 16.556 0.248 6.614 1.00 2.16 N ATOM 0 H GLN A 62 11.177 0.381 5.203 1.00 0.67 H new ATOM 0 HA GLN A 62 13.446 0.050 3.426 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.956 -1.239 6.105 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.365 -1.429 5.079 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.614 1.157 5.175 1.00 1.27 H new ATOM 0 HG3 GLN A 62 13.410 1.134 6.447 1.00 1.27 H new ATOM 0 HE21 GLN A 62 16.807 0.641 5.707 1.00 2.16 H new ATOM 0 HE22 GLN A 62 17.287 -0.050 7.260 1.00 2.16 H new ATOM 998 N LYS A 63 12.783 -2.670 3.348 1.00 0.64 N ATOM 999 CA LYS A 63 12.265 -3.939 2.938 1.00 0.62 C ATOM 1000 C LYS A 63 11.551 -4.592 4.071 1.00 0.59 C ATOM 1001 O LYS A 63 11.864 -4.327 5.230 1.00 0.66 O ATOM 1002 CB LYS A 63 13.403 -4.848 2.446 1.00 0.74 C ATOM 1003 CG LYS A 63 14.184 -5.647 3.493 1.00 0.89 C ATOM 1004 CD LYS A 63 15.367 -6.275 2.754 1.00 1.11 C ATOM 1005 CE LYS A 63 16.354 -7.183 3.491 1.00 1.47 C ATOM 1006 NZ LYS A 63 15.708 -8.497 3.700 1.00 2.12 N ATOM 0 H LYS A 63 13.798 -2.673 3.452 1.00 0.64 H new ATOM 0 HA LYS A 63 11.563 -3.778 2.119 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.981 -5.555 1.732 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.114 -4.228 1.899 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.528 -5.000 4.300 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.556 -6.414 3.946 1.00 0.89 H new ATOM 0 HD2 LYS A 63 14.958 -6.852 1.925 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.944 -5.459 2.320 1.00 1.11 H new ATOM 0 HE2 LYS A 63 17.270 -7.298 2.911 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.635 -6.742 4.447 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 16.322 -9.096 4.288 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 14.794 -8.363 4.179 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 15.553 -8.958 2.781 1.00 2.12 H new ATOM 1020 N GLU A 64 10.678 -5.542 3.689 1.00 0.57 N ATOM 1021 CA GLU A 64 9.939 -6.417 4.545 1.00 0.58 C ATOM 1022 C GLU A 64 9.055 -5.685 5.496 1.00 0.56 C ATOM 1023 O GLU A 64 9.049 -5.922 6.703 1.00 0.70 O ATOM 1024 CB GLU A 64 10.834 -7.416 5.296 1.00 0.72 C ATOM 1025 CG GLU A 64 11.439 -8.480 4.378 1.00 0.96 C ATOM 1026 CD GLU A 64 12.355 -9.482 5.066 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.582 -9.214 5.162 1.00 1.69 O ATOM 1028 OE2 GLU A 64 11.829 -10.524 5.540 1.00 1.71 O ATOM 0 H GLU A 64 10.474 -5.710 2.704 1.00 0.57 H new ATOM 0 HA GLU A 64 9.298 -6.991 3.876 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.638 -6.873 5.794 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.250 -7.905 6.075 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.628 -9.025 3.895 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.001 -7.980 3.589 1.00 0.96 H new ATOM 1035 N SER A 65 8.285 -4.725 4.953 1.00 0.51 N ATOM 1036 CA SER A 65 7.516 -3.758 5.672 1.00 0.51 C ATOM 1037 C SER A 65 6.147 -4.233 5.326 1.00 0.43 C ATOM 1038 O SER A 65 5.821 -4.565 4.188 1.00 0.50 O ATOM 1039 CB SER A 65 7.675 -2.344 5.088 1.00 0.65 C ATOM 1040 OG SER A 65 8.945 -1.777 5.374 1.00 1.04 O ATOM 0 H SER A 65 8.195 -4.618 3.943 1.00 0.51 H new ATOM 0 HA SER A 65 7.779 -3.686 6.727 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.533 -2.382 4.008 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.894 -1.699 5.490 1.00 0.65 H new ATOM 0 HG SER A 65 9.485 -1.754 4.556 1.00 1.04 H new ATOM 1046 N THR A 66 5.268 -4.242 6.344 1.00 0.45 N ATOM 1047 CA THR A 66 3.894 -4.634 6.281 1.00 0.45 C ATOM 1048 C THR A 66 3.023 -3.425 6.261 1.00 0.43 C ATOM 1049 O THR A 66 2.745 -2.789 7.276 1.00 0.58 O ATOM 1050 CB THR A 66 3.434 -5.391 7.492 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.242 -6.522 7.784 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.999 -5.935 7.393 1.00 0.78 C ATOM 0 H THR A 66 5.541 -3.953 7.283 1.00 0.45 H new ATOM 0 HA THR A 66 3.820 -5.254 5.387 1.00 0.45 H new ATOM 0 HB THR A 66 3.502 -4.634 8.273 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.896 -6.974 8.582 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.748 -6.468 8.310 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.305 -5.106 7.253 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.926 -6.616 6.545 1.00 0.78 H new ATOM 1060 N LEU A 67 2.412 -3.149 5.095 1.00 0.38 N ATOM 1061 CA LEU A 67 1.521 -2.045 4.906 1.00 0.38 C ATOM 1062 C LEU A 67 0.085 -2.433 4.842 1.00 0.37 C ATOM 1063 O LEU A 67 -0.316 -3.475 4.323 1.00 0.50 O ATOM 1064 CB LEU A 67 1.869 -1.393 3.558 1.00 0.46 C ATOM 1065 CG LEU A 67 3.334 -1.218 3.123 1.00 0.65 C ATOM 1066 CD1 LEU A 67 3.231 -0.401 1.824 1.00 1.40 C ATOM 1067 CD2 LEU A 67 4.301 -0.586 4.139 1.00 1.31 C ATOM 0 H LEU A 67 2.542 -3.713 4.255 1.00 0.38 H new ATOM 0 HA LEU A 67 1.647 -1.384 5.763 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.372 -1.976 2.783 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.413 -0.403 3.554 1.00 0.46 H new ATOM 0 HG LEU A 67 3.796 -2.198 3.006 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.230 -0.220 1.428 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.645 -0.956 1.091 1.00 1.40 H new ATOM 0 HD13 LEU A 67 2.744 0.552 2.031 1.00 1.40 H new ATOM 0 HD21 LEU A 67 5.298 -0.523 3.702 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.954 0.414 4.398 1.00 1.31 H new ATOM 0 HD23 LEU A 67 4.337 -1.201 5.038 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.846 -1.572 5.292 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.227 -1.933 5.382 1.00 0.37 C ATOM 1081 C HIS A 68 -2.979 -1.336 4.243 1.00 0.35 C ATOM 1082 O HIS A 68 -2.962 -0.122 4.047 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.792 -1.609 6.777 1.00 0.49 C ATOM 1084 CG HIS A 68 -2.057 -2.453 7.775 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.898 -2.038 8.399 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.166 -3.781 8.049 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.359 -3.148 8.972 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.155 -4.198 8.891 1.00 1.51 N ATOM 0 H HIS A 68 -0.640 -0.620 5.595 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.344 -3.012 5.284 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.665 -0.551 7.004 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.861 -1.817 6.814 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -2.941 -4.424 7.659 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.613 -3.168 9.442 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -1.048 -5.105 9.345 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.830 -2.085 3.520 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.688 -1.640 2.466 1.00 0.38 C ATOM 1098 C LEU A 69 -6.017 -1.270 3.029 1.00 0.41 C ATOM 1099 O LEU A 69 -6.687 -2.086 3.661 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.927 -2.767 1.447 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.657 -2.362 0.155 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -4.616 -1.589 -0.671 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -6.215 -3.552 -0.643 1.00 1.14 C ATOM 0 H LEU A 69 -3.925 -3.087 3.688 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.209 -0.789 1.982 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.962 -3.197 1.177 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -5.502 -3.555 1.934 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.537 -1.766 0.396 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.064 -1.266 -1.611 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -4.281 -0.716 -0.110 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -3.763 -2.236 -0.879 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.715 -3.186 -1.540 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -5.398 -4.214 -0.928 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -6.928 -4.100 -0.028 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.493 -0.016 2.908 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.746 0.509 3.351 1.00 0.56 C ATOM 1117 C VAL A 70 -8.585 0.720 2.137 1.00 0.55 C ATOM 1118 O VAL A 70 -8.142 1.258 1.124 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.570 1.814 4.069 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -8.822 2.111 4.909 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -6.343 1.903 4.992 1.00 0.97 C ATOM 0 H VAL A 70 -5.935 0.704 2.449 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.212 -0.187 4.049 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.411 2.547 3.278 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.694 3.059 5.431 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.693 2.171 4.256 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -8.969 1.313 5.637 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -6.311 2.887 5.461 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.411 1.136 5.763 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -5.436 1.750 4.407 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.877 0.354 2.205 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.706 0.703 1.092 1.00 0.84 C ATOM 1133 C LEU A 71 -11.827 1.584 1.524 1.00 0.85 C ATOM 1134 O LEU A 71 -11.734 2.251 2.553 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.267 -0.585 0.465 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.174 -1.492 -0.123 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -10.631 -2.845 -0.694 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.478 -0.888 -1.354 1.00 2.78 C ATOM 0 H LEU A 71 -10.325 -0.148 2.971 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.109 1.246 0.359 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.823 -1.139 1.222 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.975 -0.322 -0.321 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.550 -1.608 0.763 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -9.767 -3.389 -1.077 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.108 -3.429 0.093 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.342 -2.677 -1.503 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.718 -1.580 -1.718 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.214 -0.712 -2.138 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -9.007 0.056 -1.079 1.00 2.78 H new ATOM 1150 N ARG A 72 -12.863 1.771 0.687 1.00 0.92 N ATOM 1151 CA ARG A 72 -14.101 2.422 0.983 1.00 1.10 C ATOM 1152 C ARG A 72 -15.011 1.340 1.456 1.00 1.35 C ATOM 1153 O ARG A 72 -15.399 1.182 2.612 1.00 1.56 O ATOM 1154 CB ARG A 72 -14.680 3.321 -0.122 1.00 1.34 C ATOM 1155 CG ARG A 72 -13.803 4.476 -0.609 1.00 1.65 C ATOM 1156 CD ARG A 72 -13.262 5.362 0.515 1.00 1.99 C ATOM 1157 NE ARG A 72 -12.847 6.597 -0.207 1.00 2.54 N ATOM 1158 CZ ARG A 72 -11.637 6.847 -0.788 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -10.515 6.110 -0.539 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -11.567 8.081 -1.366 1.00 3.75 N ATOM 0 H ARG A 72 -12.830 1.438 -0.277 1.00 0.92 H new ATOM 0 HA ARG A 72 -13.948 3.178 1.754 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -14.919 2.692 -0.980 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -15.620 3.738 0.239 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -12.964 4.069 -1.173 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -14.381 5.092 -1.298 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -14.023 5.570 1.267 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -12.423 4.894 1.031 1.00 1.99 H new ATOM 0 HE ARG A 72 -13.544 7.338 -0.275 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -10.554 5.325 0.111 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -9.638 6.344 -1.003 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -12.372 8.706 -1.333 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -10.709 8.378 -1.831 1.00 3.75 H new ATOM 1174 N LEU A 73 -15.348 0.441 0.514 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.075 -0.720 0.925 1.00 1.93 C ATOM 1176 C LEU A 73 -15.382 -1.968 0.501 1.00 2.13 C ATOM 1177 O LEU A 73 -14.610 -2.027 -0.456 1.00 2.57 O ATOM 1178 CB LEU A 73 -17.485 -0.740 0.312 1.00 2.23 C ATOM 1179 CG LEU A 73 -18.438 0.432 0.599 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -19.600 0.528 -0.404 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -19.025 0.458 2.021 1.00 3.14 C ATOM 0 H LEU A 73 -15.132 0.508 -0.481 1.00 1.54 H new ATOM 0 HA LEU A 73 -16.139 -0.676 2.012 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -17.373 -0.816 -0.770 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.977 -1.654 0.646 1.00 2.23 H new ATOM 0 HG LEU A 73 -17.783 1.297 0.491 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -20.235 1.375 -0.145 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -19.202 0.666 -1.409 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -20.187 -0.389 -0.369 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -19.684 1.320 2.127 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -19.592 -0.456 2.197 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -18.216 0.529 2.748 1.00 3.14 H new ATOM 1193 N ARG A 74 -15.691 -3.050 1.239 1.00 2.32 N ATOM 1194 CA ARG A 74 -15.331 -4.414 1.006 1.00 2.55 C ATOM 1195 C ARG A 74 -16.223 -4.958 -0.056 1.00 2.58 C ATOM 1196 O ARG A 74 -17.155 -4.300 -0.520 1.00 3.08 O ATOM 1197 CB ARG A 74 -15.374 -5.118 2.373 1.00 3.29 C ATOM 1198 CG ARG A 74 -14.706 -6.493 2.446 1.00 4.01 C ATOM 1199 CD ARG A 74 -14.579 -7.064 3.860 1.00 4.67 C ATOM 1200 NE ARG A 74 -14.201 -8.496 3.688 1.00 5.36 N ATOM 1201 CZ ARG A 74 -13.586 -9.121 4.734 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -13.239 -8.539 5.919 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -13.155 -10.407 4.577 1.00 6.80 N ATOM 0 H ARG A 74 -16.251 -2.956 2.086 1.00 2.32 H new ATOM 0 HA ARG A 74 -14.324 -4.564 0.618 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -14.900 -4.468 3.108 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -16.417 -5.228 2.669 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -15.277 -7.193 1.835 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -13.711 -6.423 2.006 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -13.823 -6.526 4.432 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -15.518 -6.970 4.405 1.00 4.67 H new ATOM 0 HE ARG A 74 -14.395 -8.992 2.818 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -13.438 -7.552 6.080 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -12.781 -9.091 6.644 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -13.294 -10.887 3.688 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -12.694 -10.888 5.349 1.00 6.80 H new ATOM 1217 N GLY A 75 -15.801 -6.031 -0.748 1.00 2.73 N ATOM 1218 CA GLY A 75 -16.426 -6.580 -1.910 1.00 3.22 C ATOM 1219 C GLY A 75 -16.339 -8.066 -1.860 1.00 3.16 C ATOM 1220 O GLY A 75 -16.738 -8.707 -0.888 1.00 3.57 O ATOM 0 H GLY A 75 -14.966 -6.549 -0.476 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -17.469 -6.267 -1.958 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -15.939 -6.206 -2.810 1.00 3.22 H new ATOM 1224 N GLY A 76 -15.718 -8.695 -2.873 1.00 3.14 N ATOM 1225 CA GLY A 76 -15.567 -10.115 -2.964 1.00 3.37 C ATOM 1226 C GLY A 76 -14.191 -10.698 -2.678 1.00 3.48 C ATOM 1227 O GLY A 76 -13.117 -10.058 -2.834 1.00 3.87 O ATOM 1228 OXT GLY A 76 -14.039 -11.896 -2.318 1.00 3.70 O ATOM 0 H GLY A 76 -15.304 -8.195 -3.660 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -16.276 -10.573 -2.274 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -15.859 -10.420 -3.969 1.00 3.37 H new TER 1232 GLY A 76