USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 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 113:sc= 0.739 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.247 USER MOD Single : A 1 MET CE :methyl -176:sc= -0.0472 (180deg=-0.0602) USER MOD Single : A 1 MET N :NH3+ -176:sc= 0.682 (180deg=0.667) USER MOD Single : A 2 GLN : amide:sc= -0.528 K(o=-0.53,f=-1) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 153:sc= 0.387 (180deg=-0.609) USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.00948 USER MOD Single : A 14 THR OG1 : rot -89:sc= 0.476 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00879 USER MOD Single : A 25 ASN : amide:sc= 1.08 K(o=1.1,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ -150:sc= 1.12 (180deg=1.01) USER MOD Single : A 29 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0167) USER MOD Single : A 31 GLN : amide:sc= -0.751 X(o=-0.75,f=-0.7) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 41 GLN : amide:sc= 0.766 K(o=0.77,f=-2.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0162 X(o=-0.016,f=0) USER MOD Single : A 55 THR OG1 : rot -32:sc= 1.23 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 32:sc= 1.61 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 81:sc= 1.23 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0105 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.824 -4.883 -3.967 1.00 0.78 N ATOM 2 CA MET A 1 12.711 -5.117 -2.510 1.00 0.70 C ATOM 3 C MET A 1 11.289 -5.503 -2.284 1.00 0.62 C ATOM 4 O MET A 1 10.379 -4.790 -2.706 1.00 0.68 O ATOM 5 CB MET A 1 13.071 -3.831 -1.748 1.00 0.75 C ATOM 6 CG MET A 1 12.947 -4.072 -0.242 1.00 0.79 C ATOM 7 SD MET A 1 11.341 -3.599 0.467 1.00 1.10 S ATOM 8 CE MET A 1 11.771 -1.837 0.541 1.00 0.84 C ATOM 0 H1 MET A 1 13.813 -4.674 -4.209 1.00 0.78 H new ATOM 0 H2 MET A 1 12.514 -5.733 -4.480 1.00 0.78 H new ATOM 0 H3 MET A 1 12.224 -4.078 -4.237 1.00 0.78 H new ATOM 0 HA MET A 1 13.389 -5.893 -2.154 1.00 0.70 H new ATOM 0 HB2 MET A 1 14.087 -3.523 -1.994 1.00 0.75 H new ATOM 0 HB3 MET A 1 12.410 -3.020 -2.052 1.00 0.75 H new ATOM 0 HG2 MET A 1 13.122 -5.129 -0.040 1.00 0.79 H new ATOM 0 HG3 MET A 1 13.733 -3.516 0.268 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.962 -1.285 1.020 1.00 0.84 H new ATOM 0 HE2 MET A 1 12.688 -1.710 1.117 1.00 0.84 H new ATOM 0 HE3 MET A 1 11.922 -1.456 -0.469 1.00 0.84 H new ATOM 20 N GLN A 2 10.945 -6.702 -1.782 1.00 0.59 N ATOM 21 CA GLN A 2 9.588 -7.090 -1.553 1.00 0.56 C ATOM 22 C GLN A 2 9.011 -6.514 -0.306 1.00 0.50 C ATOM 23 O GLN A 2 9.686 -6.516 0.723 1.00 0.60 O ATOM 24 CB GLN A 2 9.500 -8.625 -1.590 1.00 0.71 C ATOM 25 CG GLN A 2 10.483 -9.542 -0.858 1.00 1.15 C ATOM 26 CD GLN A 2 11.749 -9.828 -1.652 1.00 1.30 C ATOM 27 OE1 GLN A 2 12.825 -9.302 -1.367 1.00 1.87 O ATOM 28 NE2 GLN A 2 11.721 -10.831 -2.570 1.00 1.72 N ATOM 0 H GLN A 2 11.626 -7.419 -1.529 1.00 0.59 H new ATOM 0 HA GLN A 2 8.972 -6.675 -2.350 1.00 0.56 H new ATOM 0 HB2 GLN A 2 8.506 -8.885 -1.225 1.00 0.71 H new ATOM 0 HB3 GLN A 2 9.538 -8.910 -2.641 1.00 0.71 H new ATOM 0 HG2 GLN A 2 10.755 -9.085 0.093 1.00 1.15 H new ATOM 0 HG3 GLN A 2 9.987 -10.485 -0.628 1.00 1.15 H new ATOM 0 HE21 GLN A 2 10.835 -11.274 -2.814 1.00 1.72 H new ATOM 0 HE22 GLN A 2 12.586 -11.140 -3.014 1.00 1.72 H new ATOM 37 N ILE A 3 7.803 -5.931 -0.400 1.00 0.44 N ATOM 38 CA ILE A 3 6.976 -5.392 0.634 1.00 0.42 C ATOM 39 C ILE A 3 5.743 -6.229 0.628 1.00 0.40 C ATOM 40 O ILE A 3 5.240 -6.728 -0.377 1.00 0.50 O ATOM 41 CB ILE A 3 6.623 -3.955 0.386 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.007 -3.754 -1.009 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.761 -2.999 0.781 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.398 -2.364 -1.189 1.00 0.72 C ATOM 0 H ILE A 3 7.356 -5.827 -1.311 1.00 0.44 H new ATOM 0 HA ILE A 3 7.496 -5.412 1.592 1.00 0.42 H new ATOM 0 HB ILE A 3 5.819 -3.668 1.064 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.775 -3.911 -1.767 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.237 -4.508 -1.174 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.458 -1.971 0.583 1.00 0.61 H new ATOM 0 HG22 ILE A 3 7.981 -3.114 1.842 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.652 -3.233 0.198 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.978 -2.278 -2.191 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.610 -2.214 -0.451 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.171 -1.608 -1.053 1.00 0.72 H new ATOM 56 N PHE A 4 5.156 -6.385 1.828 1.00 0.37 N ATOM 57 CA PHE A 4 3.971 -7.162 2.016 1.00 0.38 C ATOM 58 C PHE A 4 2.839 -6.208 2.189 1.00 0.39 C ATOM 59 O PHE A 4 2.924 -5.208 2.899 1.00 0.60 O ATOM 60 CB PHE A 4 4.126 -8.075 3.244 1.00 0.45 C ATOM 61 CG PHE A 4 5.279 -8.999 3.057 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.071 -10.192 2.403 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.561 -8.666 3.422 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.148 -10.977 2.065 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.639 -9.404 2.991 1.00 1.40 C ATOM 66 CZ PHE A 4 7.442 -10.581 2.310 1.00 0.85 C ATOM 0 H PHE A 4 5.512 -5.962 2.685 1.00 0.37 H new ATOM 0 HA PHE A 4 3.784 -7.808 1.158 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.277 -7.471 4.139 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.212 -8.649 3.397 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.068 -10.509 2.157 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.725 -7.809 4.059 1.00 1.30 H new ATOM 0 HE1 PHE A 4 5.973 -11.933 1.593 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.643 -9.057 3.188 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.279 -11.177 1.977 1.00 0.85 H new ATOM 76 N VAL A 5 1.734 -6.417 1.453 1.00 0.35 N ATOM 77 CA VAL A 5 0.586 -5.579 1.612 1.00 0.35 C ATOM 78 C VAL A 5 -0.439 -6.441 2.267 1.00 0.35 C ATOM 79 O VAL A 5 -0.928 -7.392 1.658 1.00 0.46 O ATOM 80 CB VAL A 5 0.128 -5.137 0.255 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.290 -4.544 0.337 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.074 -4.037 -0.256 1.00 0.56 C ATOM 0 H VAL A 5 1.634 -7.156 0.757 1.00 0.35 H new ATOM 0 HA VAL A 5 0.782 -4.686 2.205 1.00 0.35 H new ATOM 0 HB VAL A 5 0.129 -5.997 -0.414 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.610 -4.227 -0.656 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -1.979 -5.299 0.716 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.287 -3.685 1.008 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.750 -3.708 -1.243 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.055 -3.192 0.432 1.00 0.56 H new ATOM 0 HG23 VAL A 5 2.089 -4.430 -0.320 1.00 0.56 H new ATOM 92 N LYS A 6 -0.908 -6.093 3.478 1.00 0.36 N ATOM 93 CA LYS A 6 -1.947 -6.840 4.115 1.00 0.39 C ATOM 94 C LYS A 6 -3.234 -6.091 4.042 1.00 0.46 C ATOM 95 O LYS A 6 -3.277 -4.923 4.427 1.00 0.53 O ATOM 96 CB LYS A 6 -1.637 -7.009 5.612 1.00 0.54 C ATOM 97 CG LYS A 6 -2.473 -8.056 6.350 1.00 1.22 C ATOM 98 CD LYS A 6 -2.028 -8.487 7.750 1.00 1.37 C ATOM 99 CE LYS A 6 -2.824 -9.639 8.368 1.00 1.93 C ATOM 100 NZ LYS A 6 -2.473 -9.711 9.804 1.00 2.09 N ATOM 0 H LYS A 6 -0.568 -5.295 4.016 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.016 -7.804 3.611 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.584 -7.271 5.719 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -1.777 -6.047 6.104 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -3.491 -7.674 6.428 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -2.515 -8.948 5.725 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.978 -8.776 7.706 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -2.093 -7.625 8.415 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -3.894 -9.474 8.244 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -2.587 -10.579 7.869 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -3.001 -10.487 10.252 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.452 -9.883 9.904 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -2.719 -8.813 10.267 1.00 2.09 H new ATOM 114 N THR A 7 -4.291 -6.793 3.598 1.00 0.58 N ATOM 115 CA THR A 7 -5.614 -6.254 3.525 1.00 0.78 C ATOM 116 C THR A 7 -6.243 -6.027 4.857 1.00 0.94 C ATOM 117 O THR A 7 -5.858 -6.540 5.907 1.00 0.99 O ATOM 118 CB THR A 7 -6.544 -6.998 2.613 1.00 0.90 C ATOM 119 OG1 THR A 7 -7.035 -8.265 3.023 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.887 -7.161 1.232 1.00 0.92 C ATOM 0 H THR A 7 -4.225 -7.760 3.281 1.00 0.58 H new ATOM 0 HA THR A 7 -5.455 -5.277 3.068 1.00 0.78 H new ATOM 0 HB THR A 7 -7.430 -6.363 2.614 1.00 0.90 H new ATOM 0 HG1 THR A 7 -8.001 -8.206 3.180 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.563 -7.702 0.569 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.676 -6.178 0.811 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.956 -7.719 1.335 1.00 0.92 H new ATOM 128 N LEU A 8 -7.353 -5.272 4.771 1.00 1.17 N ATOM 129 CA LEU A 8 -8.229 -5.010 5.869 1.00 1.39 C ATOM 130 C LEU A 8 -8.763 -6.236 6.528 1.00 1.44 C ATOM 131 O LEU A 8 -8.587 -6.362 7.738 1.00 1.60 O ATOM 132 CB LEU A 8 -9.455 -4.251 5.334 1.00 1.66 C ATOM 133 CG LEU A 8 -10.500 -3.984 6.429 1.00 2.11 C ATOM 134 CD1 LEU A 8 -9.867 -3.182 7.579 1.00 2.53 C ATOM 135 CD2 LEU A 8 -11.765 -3.305 5.875 1.00 2.43 C ATOM 0 H LEU A 8 -7.651 -4.827 3.903 1.00 1.17 H new ATOM 0 HA LEU A 8 -7.641 -4.455 6.600 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.133 -3.303 4.903 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -9.914 -4.827 4.530 1.00 1.66 H new ATOM 0 HG LEU A 8 -10.828 -4.945 6.825 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.616 -2.998 8.350 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -9.039 -3.749 8.005 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -9.497 -2.230 7.198 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.473 -3.137 6.687 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.497 -2.350 5.424 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.222 -3.947 5.122 1.00 2.43 H new ATOM 147 N THR A 9 -9.228 -7.194 5.705 1.00 1.41 N ATOM 148 CA THR A 9 -9.853 -8.417 6.102 1.00 1.51 C ATOM 149 C THR A 9 -8.962 -9.538 6.511 1.00 1.37 C ATOM 150 O THR A 9 -9.394 -10.452 7.211 1.00 1.62 O ATOM 151 CB THR A 9 -10.722 -8.889 4.974 1.00 1.65 C ATOM 152 OG1 THR A 9 -10.082 -8.697 3.721 1.00 1.89 O ATOM 153 CG2 THR A 9 -12.024 -8.073 5.042 1.00 2.08 C ATOM 0 H THR A 9 -9.162 -7.106 4.691 1.00 1.41 H new ATOM 0 HA THR A 9 -10.401 -8.162 7.009 1.00 1.51 H new ATOM 0 HB THR A 9 -10.922 -9.956 5.068 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.668 -9.014 3.002 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.690 -8.383 4.237 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.511 -8.244 6.002 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.795 -7.013 4.935 1.00 2.08 H new ATOM 161 N GLY A 10 -7.688 -9.498 6.080 1.00 1.18 N ATOM 162 CA GLY A 10 -6.686 -10.462 6.412 1.00 1.22 C ATOM 163 C GLY A 10 -5.789 -11.074 5.392 1.00 0.99 C ATOM 164 O GLY A 10 -5.012 -12.007 5.595 1.00 1.31 O ATOM 0 H GLY A 10 -7.341 -8.757 5.471 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.039 -9.995 7.155 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.199 -11.285 6.909 1.00 1.22 H new ATOM 168 N LYS A 11 -5.907 -10.677 4.113 1.00 0.73 N ATOM 169 CA LYS A 11 -5.211 -11.239 2.996 1.00 0.60 C ATOM 170 C LYS A 11 -3.903 -10.551 2.813 1.00 0.51 C ATOM 171 O LYS A 11 -3.902 -9.327 2.932 1.00 0.63 O ATOM 172 CB LYS A 11 -5.978 -11.002 1.684 1.00 0.75 C ATOM 173 CG LYS A 11 -5.434 -11.672 0.421 1.00 0.87 C ATOM 174 CD LYS A 11 -6.330 -11.563 -0.814 1.00 1.04 C ATOM 175 CE LYS A 11 -5.732 -12.483 -1.879 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.605 -12.516 -3.073 1.00 1.40 N ATOM 0 H LYS A 11 -6.528 -9.915 3.842 1.00 0.73 H new ATOM 0 HA LYS A 11 -5.098 -12.303 3.202 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -7.005 -11.338 1.828 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -6.017 -9.927 1.506 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -4.464 -11.234 0.186 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -5.264 -12.727 0.634 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -7.352 -11.859 -0.577 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -6.371 -10.534 -1.172 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.738 -12.133 -2.156 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -5.615 -13.489 -1.477 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -6.034 -12.732 -3.915 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -7.333 -13.249 -2.951 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -7.063 -11.590 -3.194 1.00 1.40 H new ATOM 190 N THR A 12 -2.777 -11.270 2.657 1.00 0.49 N ATOM 191 CA THR A 12 -1.520 -10.611 2.473 1.00 0.48 C ATOM 192 C THR A 12 -0.861 -10.945 1.179 1.00 0.52 C ATOM 193 O THR A 12 -0.427 -12.079 0.980 1.00 0.72 O ATOM 194 CB THR A 12 -0.482 -10.877 3.523 1.00 0.64 C ATOM 195 OG1 THR A 12 -1.062 -10.822 4.818 1.00 0.77 O ATOM 196 CG2 THR A 12 0.581 -9.768 3.589 1.00 0.78 C ATOM 0 H THR A 12 -2.735 -12.289 2.658 1.00 0.49 H new ATOM 0 HA THR A 12 -1.830 -9.567 2.521 1.00 0.48 H new ATOM 0 HB THR A 12 -0.059 -11.846 3.259 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.374 -10.999 5.493 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.309 -10.007 4.364 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.087 -9.692 2.627 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.101 -8.818 3.823 1.00 0.78 H new ATOM 204 N ILE A 13 -0.779 -9.912 0.322 1.00 0.48 N ATOM 205 CA ILE A 13 -0.233 -10.020 -0.995 1.00 0.55 C ATOM 206 C ILE A 13 1.148 -9.460 -0.958 1.00 0.51 C ATOM 207 O ILE A 13 1.367 -8.600 -0.105 1.00 0.56 O ATOM 208 CB ILE A 13 -1.192 -9.485 -2.018 1.00 0.69 C ATOM 209 CG1 ILE A 13 -1.775 -8.110 -1.653 1.00 1.15 C ATOM 210 CG2 ILE A 13 -2.349 -10.499 -2.036 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.612 -7.467 -2.759 1.00 1.55 C ATOM 0 H ILE A 13 -1.103 -8.973 0.552 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.113 -11.050 -1.332 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.676 -9.358 -2.970 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.393 -8.216 -0.761 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -0.956 -7.438 -1.396 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -3.099 -10.183 -2.761 1.00 1.13 H new ATOM 0 HG22 ILE A 13 -1.967 -11.482 -2.314 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -2.802 -10.552 -1.046 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -2.984 -6.501 -2.418 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -1.995 -7.326 -3.647 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -3.454 -8.115 -3.002 1.00 1.55 H new ATOM 223 N THR A 14 2.030 -9.951 -1.847 1.00 0.55 N ATOM 224 CA THR A 14 3.399 -9.544 -1.810 1.00 0.54 C ATOM 225 C THR A 14 3.752 -8.826 -3.068 1.00 0.55 C ATOM 226 O THR A 14 3.714 -9.412 -4.148 1.00 0.72 O ATOM 227 CB THR A 14 4.308 -10.726 -1.646 1.00 0.67 C ATOM 228 OG1 THR A 14 3.943 -11.522 -0.528 1.00 1.08 O ATOM 229 CG2 THR A 14 5.738 -10.189 -1.474 1.00 1.03 C ATOM 0 H THR A 14 1.799 -10.620 -2.581 1.00 0.55 H new ATOM 0 HA THR A 14 3.529 -8.880 -0.956 1.00 0.54 H new ATOM 0 HB THR A 14 4.233 -11.367 -2.524 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.402 -11.192 0.272 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.428 -11.024 -1.352 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.019 -9.612 -2.355 1.00 1.03 H new ATOM 0 HG23 THR A 14 5.783 -9.549 -0.593 1.00 1.03 H new ATOM 237 N LEU A 15 4.163 -7.545 -3.070 1.00 0.50 N ATOM 238 CA LEU A 15 4.572 -6.735 -4.175 1.00 0.55 C ATOM 239 C LEU A 15 6.060 -6.660 -4.141 1.00 0.52 C ATOM 240 O LEU A 15 6.603 -6.821 -3.048 1.00 0.58 O ATOM 241 CB LEU A 15 4.133 -5.269 -4.023 1.00 0.69 C ATOM 242 CG LEU A 15 2.619 -5.113 -3.799 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.450 -3.595 -3.623 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.734 -5.738 -4.891 1.00 1.55 C ATOM 0 H LEU A 15 4.213 -7.021 -2.196 1.00 0.50 H new ATOM 0 HA LEU A 15 4.142 -7.175 -5.075 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.666 -4.821 -3.184 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.421 -4.715 -4.916 1.00 0.69 H new ATOM 0 HG LEU A 15 2.269 -5.674 -2.932 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.398 -3.363 -3.455 1.00 1.38 H new ATOM 0 HD12 LEU A 15 3.037 -3.260 -2.767 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.795 -3.084 -4.522 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.684 -5.577 -4.645 1.00 1.55 H new ATOM 0 HD22 LEU A 15 1.957 -5.273 -5.851 1.00 1.55 H new ATOM 0 HD23 LEU A 15 1.932 -6.808 -4.952 1.00 1.55 H new ATOM 256 N GLU A 16 6.732 -6.534 -5.299 1.00 0.59 N ATOM 257 CA GLU A 16 8.112 -6.159 -5.333 1.00 0.63 C ATOM 258 C GLU A 16 8.169 -4.720 -5.717 1.00 0.65 C ATOM 259 O GLU A 16 7.638 -4.347 -6.762 1.00 0.81 O ATOM 260 CB GLU A 16 8.840 -6.996 -6.400 1.00 0.76 C ATOM 261 CG GLU A 16 8.859 -8.477 -6.020 1.00 1.41 C ATOM 262 CD GLU A 16 9.688 -9.223 -7.057 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.911 -9.409 -6.820 1.00 1.92 O ATOM 264 OE2 GLU A 16 9.070 -9.787 -7.999 1.00 1.95 O ATOM 0 H GLU A 16 6.317 -6.693 -6.217 1.00 0.59 H new ATOM 0 HA GLU A 16 8.585 -6.326 -4.365 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.346 -6.871 -7.364 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.862 -6.634 -6.516 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.286 -8.609 -5.026 1.00 1.41 H new ATOM 0 HG3 GLU A 16 7.844 -8.874 -5.987 1.00 1.41 H new ATOM 271 N VAL A 17 8.790 -3.841 -4.912 1.00 0.61 N ATOM 272 CA VAL A 17 8.834 -2.433 -5.161 1.00 0.63 C ATOM 273 C VAL A 17 10.255 -2.014 -4.997 1.00 0.65 C ATOM 274 O VAL A 17 11.023 -2.543 -4.196 1.00 0.76 O ATOM 275 CB VAL A 17 8.012 -1.547 -4.273 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.587 -2.102 -4.436 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.417 -1.723 -2.800 1.00 0.92 C ATOM 0 H VAL A 17 9.278 -4.118 -4.060 1.00 0.61 H new ATOM 0 HA VAL A 17 8.409 -2.305 -6.156 1.00 0.63 H new ATOM 0 HB VAL A 17 8.126 -0.494 -4.530 1.00 0.70 H new ATOM 0 HG11 VAL A 17 5.898 -1.521 -3.823 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.288 -2.035 -5.482 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.564 -3.145 -4.119 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.808 -1.071 -2.175 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.262 -2.760 -2.502 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.469 -1.463 -2.678 1.00 0.92 H new ATOM 287 N GLU A 18 10.665 -0.999 -5.779 1.00 0.68 N ATOM 288 CA GLU A 18 11.866 -0.276 -5.504 1.00 0.74 C ATOM 289 C GLU A 18 11.587 0.841 -4.558 1.00 0.71 C ATOM 290 O GLU A 18 10.601 1.488 -4.905 1.00 0.74 O ATOM 291 CB GLU A 18 12.456 0.242 -6.827 1.00 0.88 C ATOM 292 CG GLU A 18 12.723 -0.875 -7.837 1.00 1.16 C ATOM 293 CD GLU A 18 13.421 -0.385 -9.098 1.00 1.71 C ATOM 294 OE1 GLU A 18 14.601 0.048 -9.002 1.00 2.33 O ATOM 295 OE2 GLU A 18 12.831 -0.348 -10.210 1.00 2.35 O ATOM 0 H GLU A 18 10.161 -0.679 -6.606 1.00 0.68 H new ATOM 0 HA GLU A 18 12.596 -0.933 -5.031 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.770 0.966 -7.266 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.387 0.770 -6.622 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.335 -1.644 -7.366 1.00 1.16 H new ATOM 0 HG3 GLU A 18 11.777 -1.343 -8.111 1.00 1.16 H new ATOM 302 N PRO A 19 12.219 1.132 -3.460 1.00 0.74 N ATOM 303 CA PRO A 19 11.611 2.057 -2.549 1.00 0.74 C ATOM 304 C PRO A 19 11.688 3.491 -2.944 1.00 0.70 C ATOM 305 O PRO A 19 11.222 4.424 -2.292 1.00 0.74 O ATOM 306 CB PRO A 19 12.437 1.786 -1.293 1.00 0.86 C ATOM 307 CG PRO A 19 13.858 1.397 -1.731 1.00 0.95 C ATOM 308 CD PRO A 19 13.419 0.517 -2.912 1.00 0.82 C ATOM 0 HA PRO A 19 10.534 1.909 -2.466 1.00 0.74 H new ATOM 0 HB2 PRO A 19 12.464 2.671 -0.657 1.00 0.86 H new ATOM 0 HB3 PRO A 19 11.987 0.985 -0.707 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.470 2.249 -2.027 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.415 0.854 -0.968 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.204 0.459 -3.666 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.217 -0.502 -2.583 1.00 0.82 H new ATOM 316 N SER A 20 12.338 3.820 -4.074 1.00 0.70 N ATOM 317 CA SER A 20 12.278 5.174 -4.528 1.00 0.74 C ATOM 318 C SER A 20 11.087 5.551 -5.341 1.00 0.71 C ATOM 319 O SER A 20 10.807 6.666 -5.777 1.00 0.80 O ATOM 320 CB SER A 20 13.549 5.550 -5.307 1.00 0.89 C ATOM 321 OG SER A 20 14.719 5.231 -4.568 1.00 1.45 O ATOM 0 H SER A 20 12.883 3.180 -4.652 1.00 0.70 H new ATOM 0 HA SER A 20 12.190 5.741 -3.601 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.563 5.022 -6.261 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.538 6.616 -5.533 1.00 0.89 H new ATOM 0 HG SER A 20 15.512 5.479 -5.088 1.00 1.45 H new ATOM 327 N ASP A 21 10.177 4.574 -5.503 1.00 0.70 N ATOM 328 CA ASP A 21 8.916 4.746 -6.156 1.00 0.73 C ATOM 329 C ASP A 21 7.876 5.347 -5.274 1.00 0.64 C ATOM 330 O ASP A 21 7.994 5.345 -4.049 1.00 0.66 O ATOM 331 CB ASP A 21 8.326 3.425 -6.679 1.00 0.87 C ATOM 332 CG ASP A 21 7.477 3.594 -7.931 1.00 1.05 C ATOM 333 OD1 ASP A 21 7.286 4.747 -8.403 1.00 1.69 O ATOM 334 OD2 ASP A 21 7.130 2.566 -8.572 1.00 1.50 O ATOM 0 H ASP A 21 10.326 3.623 -5.164 1.00 0.70 H new ATOM 0 HA ASP A 21 9.149 5.417 -6.982 1.00 0.73 H new ATOM 0 HB2 ASP A 21 9.140 2.732 -6.892 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.718 2.972 -5.896 1.00 0.87 H new ATOM 339 N THR A 22 6.777 5.867 -5.849 1.00 0.63 N ATOM 340 CA THR A 22 5.734 6.494 -5.099 1.00 0.58 C ATOM 341 C THR A 22 4.664 5.540 -4.692 1.00 0.53 C ATOM 342 O THR A 22 4.349 4.514 -5.294 1.00 0.58 O ATOM 343 CB THR A 22 4.970 7.511 -5.894 1.00 0.63 C ATOM 344 OG1 THR A 22 4.794 7.244 -7.278 1.00 0.70 O ATOM 345 CG2 THR A 22 5.747 8.826 -5.715 1.00 0.75 C ATOM 0 H THR A 22 6.610 5.851 -6.855 1.00 0.63 H new ATOM 0 HA THR A 22 6.271 6.927 -4.255 1.00 0.58 H new ATOM 0 HB THR A 22 3.947 7.523 -5.517 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.282 7.972 -7.689 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.249 9.621 -6.269 1.00 0.75 H new ATOM 0 HG22 THR A 22 5.782 9.087 -4.657 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.762 8.703 -6.092 1.00 0.75 H new ATOM 353 N ILE A 23 3.916 5.908 -3.638 1.00 0.51 N ATOM 354 CA ILE A 23 2.738 5.213 -3.221 1.00 0.48 C ATOM 355 C ILE A 23 1.637 5.144 -4.222 1.00 0.48 C ATOM 356 O ILE A 23 0.988 4.117 -4.414 1.00 0.51 O ATOM 357 CB ILE A 23 2.220 5.752 -1.920 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.304 5.751 -0.828 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.956 5.003 -1.466 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.758 4.371 -0.356 1.00 0.73 C ATOM 0 H ILE A 23 4.138 6.716 -3.056 1.00 0.51 H new ATOM 0 HA ILE A 23 3.074 4.183 -3.097 1.00 0.48 H new ATOM 0 HB ILE A 23 1.940 6.792 -2.089 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.173 6.292 -1.202 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.929 6.305 0.032 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.607 5.418 -0.521 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.177 5.113 -2.220 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.187 3.946 -1.335 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.522 4.483 0.413 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.906 3.829 0.055 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.169 3.815 -1.199 1.00 0.73 H new ATOM 372 N GLU A 24 1.386 6.199 -5.018 1.00 0.50 N ATOM 373 CA GLU A 24 0.539 6.184 -6.171 1.00 0.53 C ATOM 374 C GLU A 24 0.728 5.086 -7.160 1.00 0.50 C ATOM 375 O GLU A 24 -0.217 4.473 -7.655 1.00 0.55 O ATOM 376 CB GLU A 24 0.725 7.579 -6.790 1.00 0.64 C ATOM 377 CG GLU A 24 -0.050 7.925 -8.063 1.00 0.95 C ATOM 378 CD GLU A 24 -0.040 9.412 -8.387 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.960 9.926 -8.958 1.00 1.56 O ATOM 380 OE2 GLU A 24 -1.054 10.103 -8.100 1.00 1.62 O ATOM 0 H GLU A 24 1.799 7.116 -4.846 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.481 5.964 -5.855 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.461 8.316 -6.031 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.786 7.708 -7.003 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.377 7.374 -8.901 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.082 7.591 -7.954 1.00 0.95 H new ATOM 387 N ASN A 25 1.997 4.745 -7.444 1.00 0.51 N ATOM 388 CA ASN A 25 2.349 3.617 -8.249 1.00 0.52 C ATOM 389 C ASN A 25 2.171 2.300 -7.575 1.00 0.47 C ATOM 390 O ASN A 25 1.860 1.324 -8.258 1.00 0.53 O ATOM 391 CB ASN A 25 3.793 3.718 -8.768 1.00 0.64 C ATOM 392 CG ASN A 25 3.930 4.783 -9.847 1.00 1.23 C ATOM 393 OD1 ASN A 25 2.980 5.287 -10.442 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.231 5.076 -10.114 1.00 1.57 N ATOM 0 H ASN A 25 2.803 5.270 -7.103 1.00 0.51 H new ATOM 0 HA ASN A 25 1.645 3.653 -9.081 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.462 3.951 -7.940 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.105 2.753 -9.168 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.463 5.749 -10.845 1.00 1.57 H new ATOM 0 HD22 ASN A 25 5.975 4.623 -9.584 1.00 1.57 H new ATOM 401 N VAL A 26 2.355 2.086 -6.261 1.00 0.45 N ATOM 402 CA VAL A 26 2.128 0.920 -5.464 1.00 0.44 C ATOM 403 C VAL A 26 0.697 0.506 -5.494 1.00 0.40 C ATOM 404 O VAL A 26 0.331 -0.643 -5.734 1.00 0.44 O ATOM 405 CB VAL A 26 2.620 1.077 -4.055 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.287 -0.193 -3.255 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.131 1.362 -4.089 1.00 0.62 C ATOM 0 H VAL A 26 2.715 2.843 -5.679 1.00 0.45 H new ATOM 0 HA VAL A 26 2.718 0.121 -5.914 1.00 0.44 H new ATOM 0 HB VAL A 26 2.128 1.914 -3.560 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.643 -0.082 -2.231 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.208 -0.347 -3.249 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.773 -1.052 -3.717 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.502 1.478 -3.071 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.647 0.532 -4.571 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.316 2.278 -4.650 1.00 0.62 H new ATOM 417 N LYS A 27 -0.217 1.491 -5.446 1.00 0.40 N ATOM 418 CA LYS A 27 -1.627 1.267 -5.516 1.00 0.41 C ATOM 419 C LYS A 27 -1.996 0.739 -6.860 1.00 0.38 C ATOM 420 O LYS A 27 -2.859 -0.133 -6.957 1.00 0.42 O ATOM 421 CB LYS A 27 -2.461 2.549 -5.360 1.00 0.51 C ATOM 422 CG LYS A 27 -2.309 3.279 -4.024 1.00 0.76 C ATOM 423 CD LYS A 27 -3.129 4.570 -4.001 1.00 0.82 C ATOM 424 CE LYS A 27 -3.059 5.043 -2.548 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.607 6.398 -2.310 1.00 1.11 N ATOM 0 H LYS A 27 0.034 2.476 -5.356 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.840 0.576 -4.700 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.191 3.236 -6.162 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.512 2.296 -5.498 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.630 2.627 -3.212 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.258 3.510 -3.851 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.716 5.315 -4.681 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.159 4.392 -4.311 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.600 4.333 -1.923 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.018 5.025 -2.224 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.105 6.840 -1.513 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.481 6.978 -3.164 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.620 6.328 -2.085 1.00 1.11 H new ATOM 439 N ALA A 28 -1.353 1.163 -7.963 1.00 0.39 N ATOM 440 CA ALA A 28 -1.486 0.673 -9.300 1.00 0.39 C ATOM 441 C ALA A 28 -0.949 -0.692 -9.555 1.00 0.36 C ATOM 442 O ALA A 28 -1.455 -1.473 -10.360 1.00 0.42 O ATOM 443 CB ALA A 28 -1.229 1.752 -10.366 1.00 0.51 C ATOM 0 H ALA A 28 -0.675 1.923 -7.911 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.547 0.456 -9.421 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -1.345 1.318 -11.359 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -1.944 2.565 -10.240 1.00 0.51 H new ATOM 0 HB3 ALA A 28 -0.216 2.139 -10.255 1.00 0.51 H new ATOM 449 N LYS A 29 0.054 -1.088 -8.752 1.00 0.39 N ATOM 450 CA LYS A 29 0.552 -2.427 -8.781 1.00 0.43 C ATOM 451 C LYS A 29 -0.381 -3.377 -8.109 1.00 0.44 C ATOM 452 O LYS A 29 -0.534 -4.517 -8.544 1.00 0.54 O ATOM 453 CB LYS A 29 1.894 -2.583 -8.048 1.00 0.54 C ATOM 454 CG LYS A 29 2.777 -3.751 -8.496 1.00 0.65 C ATOM 455 CD LYS A 29 4.232 -3.537 -8.072 1.00 1.08 C ATOM 456 CE LYS A 29 5.066 -4.649 -8.707 1.00 1.24 C ATOM 457 NZ LYS A 29 5.355 -4.452 -10.145 1.00 1.44 N ATOM 0 H LYS A 29 0.521 -0.479 -8.081 1.00 0.39 H new ATOM 0 HA LYS A 29 0.665 -2.649 -9.842 1.00 0.43 H new ATOM 0 HB2 LYS A 29 2.460 -1.659 -8.169 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.692 -2.695 -6.983 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.403 -4.680 -8.066 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.723 -3.857 -9.579 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.586 -2.559 -8.398 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.322 -3.563 -6.986 1.00 1.08 H new ATOM 0 HE2 LYS A 29 6.009 -4.732 -8.167 1.00 1.24 H new ATOM 0 HE3 LYS A 29 4.542 -5.596 -8.581 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.020 -5.183 -10.469 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 4.472 -4.522 -10.689 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.777 -3.512 -10.289 1.00 1.44 H new ATOM 471 N ILE A 30 -1.061 -2.928 -7.040 1.00 0.41 N ATOM 472 CA ILE A 30 -2.147 -3.680 -6.491 1.00 0.44 C ATOM 473 C ILE A 30 -3.333 -3.716 -7.391 1.00 0.45 C ATOM 474 O ILE A 30 -4.059 -4.707 -7.332 1.00 0.56 O ATOM 475 CB ILE A 30 -2.530 -3.225 -5.113 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.311 -3.224 -4.176 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.601 -4.121 -4.471 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.458 -2.240 -3.015 1.00 1.32 C ATOM 0 H ILE A 30 -0.862 -2.051 -6.558 1.00 0.41 H new ATOM 0 HA ILE A 30 -1.776 -4.701 -6.402 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.929 -2.218 -5.237 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.163 -4.228 -3.779 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.418 -2.973 -4.749 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -3.840 -3.746 -3.476 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.500 -4.113 -5.088 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.224 -5.141 -4.394 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.568 -2.283 -2.387 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.577 -1.230 -3.407 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.333 -2.505 -2.422 1.00 1.32 H new ATOM 490 N GLN A 31 -3.608 -2.646 -8.157 1.00 0.41 N ATOM 491 CA GLN A 31 -4.673 -2.587 -9.110 1.00 0.48 C ATOM 492 C GLN A 31 -4.369 -3.577 -10.181 1.00 0.52 C ATOM 493 O GLN A 31 -5.293 -4.259 -10.619 1.00 0.66 O ATOM 494 CB GLN A 31 -4.862 -1.178 -9.697 1.00 0.52 C ATOM 495 CG GLN A 31 -6.099 -1.088 -10.594 1.00 0.70 C ATOM 496 CD GLN A 31 -6.137 0.108 -11.535 1.00 0.97 C ATOM 497 OE1 GLN A 31 -7.220 0.671 -11.676 1.00 1.70 O ATOM 498 NE2 GLN A 31 -4.985 0.572 -12.090 1.00 1.43 N ATOM 0 H GLN A 31 -3.065 -1.784 -8.110 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.614 -2.827 -8.615 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.951 -0.457 -8.885 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.977 -0.904 -10.272 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.163 -1.999 -11.189 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.985 -1.059 -9.960 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -4.110 0.069 -11.944 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -4.996 1.423 -12.652 1.00 1.43 H new ATOM 507 N ASP A 32 -3.085 -3.767 -10.533 1.00 0.50 N ATOM 508 CA ASP A 32 -2.723 -4.794 -11.460 1.00 0.60 C ATOM 509 C ASP A 32 -3.033 -6.199 -11.070 1.00 0.65 C ATOM 510 O ASP A 32 -3.198 -7.121 -11.867 1.00 0.81 O ATOM 511 CB ASP A 32 -1.235 -4.668 -11.826 1.00 0.67 C ATOM 512 CG ASP A 32 -0.629 -5.598 -12.868 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.096 -5.610 -14.037 1.00 1.55 O ATOM 514 OD2 ASP A 32 0.303 -6.366 -12.507 1.00 1.51 O ATOM 0 H ASP A 32 -2.303 -3.215 -10.180 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.370 -4.612 -12.318 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.070 -3.646 -12.168 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.663 -4.793 -10.907 1.00 0.67 H new ATOM 519 N LYS A 33 -3.082 -6.429 -9.746 1.00 0.62 N ATOM 520 CA LYS A 33 -3.215 -7.731 -9.170 1.00 0.73 C ATOM 521 C LYS A 33 -4.611 -8.054 -8.756 1.00 0.69 C ATOM 522 O LYS A 33 -5.316 -8.880 -9.332 1.00 0.83 O ATOM 523 CB LYS A 33 -2.275 -7.793 -7.955 1.00 0.85 C ATOM 524 CG LYS A 33 -2.314 -8.941 -6.944 1.00 1.31 C ATOM 525 CD LYS A 33 -2.359 -10.273 -7.697 1.00 1.71 C ATOM 526 CE LYS A 33 -1.463 -11.274 -6.965 1.00 2.26 C ATOM 527 NZ LYS A 33 -0.069 -11.418 -7.437 1.00 2.62 N ATOM 0 H LYS A 33 -3.027 -5.683 -9.052 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.952 -8.473 -9.924 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -1.258 -7.755 -8.345 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.434 -6.874 -7.390 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -1.436 -8.904 -6.299 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -3.188 -8.844 -6.299 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -3.382 -10.646 -7.747 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -2.018 -10.140 -8.724 1.00 1.71 H new ATOM 0 HE2 LYS A 33 -1.434 -10.992 -5.913 1.00 2.26 H new ATOM 0 HE3 LYS A 33 -1.939 -12.253 -7.019 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 0.423 -12.126 -6.855 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 -0.069 -11.726 -8.430 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 0.420 -10.504 -7.358 1.00 2.62 H new ATOM 541 N GLU A 34 -5.134 -7.400 -7.704 1.00 0.63 N ATOM 542 CA GLU A 34 -6.364 -7.764 -7.072 1.00 0.67 C ATOM 543 C GLU A 34 -7.433 -7.101 -7.871 1.00 0.69 C ATOM 544 O GLU A 34 -8.539 -7.638 -7.844 1.00 0.95 O ATOM 545 CB GLU A 34 -6.464 -7.247 -5.627 1.00 0.73 C ATOM 546 CG GLU A 34 -5.787 -8.175 -4.617 1.00 0.83 C ATOM 547 CD GLU A 34 -6.384 -9.575 -4.625 1.00 0.95 C ATOM 548 OE1 GLU A 34 -7.469 -9.778 -4.019 1.00 1.48 O ATOM 549 OE2 GLU A 34 -5.672 -10.488 -5.122 1.00 1.37 O ATOM 0 H GLU A 34 -4.685 -6.589 -7.278 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.446 -8.850 -7.032 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.009 -6.259 -5.567 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.514 -7.131 -5.359 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.722 -8.236 -4.841 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.879 -7.749 -3.618 1.00 0.83 H new ATOM 556 N GLY A 35 -7.173 -5.991 -8.584 1.00 0.63 N ATOM 557 CA GLY A 35 -8.143 -5.316 -9.389 1.00 0.68 C ATOM 558 C GLY A 35 -8.970 -4.462 -8.491 1.00 0.76 C ATOM 559 O GLY A 35 -10.182 -4.607 -8.348 1.00 1.12 O ATOM 0 H GLY A 35 -6.255 -5.548 -8.601 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.652 -4.707 -10.148 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.770 -6.036 -9.915 1.00 0.68 H new ATOM 563 N ILE A 36 -8.230 -3.561 -7.819 1.00 0.70 N ATOM 564 CA ILE A 36 -8.726 -2.611 -6.872 1.00 0.76 C ATOM 565 C ILE A 36 -8.495 -1.253 -7.440 1.00 0.71 C ATOM 566 O ILE A 36 -7.291 -1.025 -7.546 1.00 0.73 O ATOM 567 CB ILE A 36 -8.186 -2.753 -5.480 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.329 -4.156 -4.867 1.00 0.91 C ATOM 569 CG2 ILE A 36 -8.934 -1.772 -4.561 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.418 -4.403 -3.666 1.00 1.16 C ATOM 0 H ILE A 36 -7.220 -3.493 -7.946 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.790 -2.799 -6.730 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.118 -2.548 -5.557 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.365 -4.304 -4.561 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.113 -4.900 -5.633 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.552 -1.863 -3.544 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.781 -0.753 -4.916 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -9.999 -2.004 -4.571 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -7.577 -5.414 -3.290 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.377 -4.288 -3.969 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -7.648 -3.683 -2.880 1.00 1.16 H new ATOM 582 N PRO A 37 -9.369 -0.331 -7.717 1.00 0.75 N ATOM 583 CA PRO A 37 -9.056 0.974 -8.221 1.00 0.79 C ATOM 584 C PRO A 37 -8.252 1.862 -7.334 1.00 0.75 C ATOM 585 O PRO A 37 -8.406 1.780 -6.116 1.00 0.75 O ATOM 586 CB PRO A 37 -10.419 1.587 -8.537 1.00 0.95 C ATOM 587 CG PRO A 37 -11.217 0.382 -9.060 1.00 1.02 C ATOM 588 CD PRO A 37 -10.779 -0.597 -7.959 1.00 0.85 C ATOM 0 HA PRO A 37 -8.393 0.873 -9.080 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.881 2.026 -7.652 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.344 2.378 -9.283 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.293 0.553 -9.084 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -10.921 0.068 -10.061 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.364 -0.449 -7.051 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.932 -1.630 -8.273 1.00 0.85 H new ATOM 596 N PRO A 38 -7.344 2.705 -7.725 1.00 0.81 N ATOM 597 CA PRO A 38 -6.494 3.433 -6.829 1.00 0.85 C ATOM 598 C PRO A 38 -7.183 4.471 -6.010 1.00 0.89 C ATOM 599 O PRO A 38 -6.551 4.807 -5.010 1.00 0.99 O ATOM 600 CB PRO A 38 -5.472 4.183 -7.681 1.00 1.01 C ATOM 601 CG PRO A 38 -5.368 3.308 -8.940 1.00 1.25 C ATOM 602 CD PRO A 38 -6.765 2.678 -9.060 1.00 0.98 C ATOM 0 HA PRO A 38 -6.076 2.697 -6.143 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.806 5.193 -7.917 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.512 4.276 -7.173 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -5.119 3.900 -9.820 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.593 2.548 -8.837 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.384 3.236 -9.763 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.699 1.656 -9.434 1.00 0.98 H new ATOM 610 N ASP A 39 -8.393 4.950 -6.353 1.00 0.96 N ATOM 611 CA ASP A 39 -9.088 5.921 -5.566 1.00 1.11 C ATOM 612 C ASP A 39 -9.739 5.354 -4.352 1.00 1.00 C ATOM 613 O ASP A 39 -9.978 5.927 -3.289 1.00 1.14 O ATOM 614 CB ASP A 39 -10.025 6.848 -6.359 1.00 1.39 C ATOM 615 CG ASP A 39 -11.173 6.084 -7.003 1.00 1.73 C ATOM 616 OD1 ASP A 39 -10.929 5.193 -7.859 1.00 2.23 O ATOM 617 OD2 ASP A 39 -12.370 6.325 -6.692 1.00 2.25 O ATOM 0 H ASP A 39 -8.897 4.658 -7.191 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.290 6.572 -5.209 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.426 7.613 -5.694 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -9.455 7.365 -7.131 1.00 1.39 H new ATOM 622 N GLN A 40 -9.939 4.025 -4.336 1.00 0.87 N ATOM 623 CA GLN A 40 -10.530 3.341 -3.228 1.00 0.84 C ATOM 624 C GLN A 40 -9.481 2.901 -2.266 1.00 0.67 C ATOM 625 O GLN A 40 -9.727 2.739 -1.073 1.00 0.80 O ATOM 626 CB GLN A 40 -11.218 2.040 -3.680 1.00 0.95 C ATOM 627 CG GLN A 40 -12.551 2.202 -4.413 1.00 1.32 C ATOM 628 CD GLN A 40 -13.067 0.892 -4.990 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.731 -0.166 -4.460 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.919 1.036 -6.041 1.00 2.02 N ATOM 0 H GLN A 40 -9.685 3.411 -5.110 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.238 4.040 -2.782 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.532 1.498 -4.331 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.383 1.416 -2.801 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.292 2.608 -3.725 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.432 2.927 -5.218 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.129 1.966 -6.403 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.348 0.214 -6.466 1.00 2.02 H new ATOM 639 N GLN A 41 -8.210 2.883 -2.706 1.00 0.56 N ATOM 640 CA GLN A 41 -7.224 2.408 -1.786 1.00 0.51 C ATOM 641 C GLN A 41 -6.631 3.416 -0.863 1.00 0.49 C ATOM 642 O GLN A 41 -6.160 4.506 -1.186 1.00 0.65 O ATOM 643 CB GLN A 41 -5.970 1.858 -2.489 1.00 0.67 C ATOM 644 CG GLN A 41 -6.300 0.721 -3.458 1.00 0.69 C ATOM 645 CD GLN A 41 -5.041 0.152 -4.098 1.00 0.56 C ATOM 646 OE1 GLN A 41 -3.979 0.124 -3.479 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.149 -0.310 -5.372 1.00 0.61 N ATOM 0 H GLN A 41 -7.880 3.173 -3.627 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.816 1.671 -1.242 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.478 2.664 -3.033 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.263 1.501 -1.740 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.829 -0.070 -2.926 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -6.971 1.087 -4.235 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.047 -0.271 -5.854 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.332 -0.696 -5.845 1.00 0.61 H new ATOM 656 N ARG A 42 -6.623 3.021 0.422 1.00 0.47 N ATOM 657 CA ARG A 42 -6.011 3.644 1.555 1.00 0.55 C ATOM 658 C ARG A 42 -4.877 2.829 2.074 1.00 0.46 C ATOM 659 O ARG A 42 -5.085 1.750 2.628 1.00 0.52 O ATOM 660 CB ARG A 42 -7.007 3.780 2.719 1.00 0.73 C ATOM 661 CG ARG A 42 -8.274 4.630 2.605 1.00 1.04 C ATOM 662 CD ARG A 42 -9.203 4.605 3.820 1.00 1.28 C ATOM 663 NE ARG A 42 -10.191 5.683 3.537 1.00 1.69 N ATOM 664 CZ ARG A 42 -11.252 5.930 4.360 1.00 2.19 C ATOM 665 NH1 ARG A 42 -11.519 5.038 5.357 1.00 2.34 N ATOM 666 NH2 ARG A 42 -12.083 6.973 4.066 1.00 2.78 N ATOM 0 H ARG A 42 -7.103 2.164 0.696 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.668 4.620 1.213 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.327 2.771 2.978 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.445 4.165 3.570 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -7.980 5.663 2.417 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.837 4.295 1.734 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -9.690 3.636 3.931 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -8.657 4.795 4.744 1.00 1.28 H new ATOM 0 HE ARG A 42 -10.071 6.255 2.701 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -10.932 4.212 5.473 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -12.305 5.197 5.987 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -11.905 7.551 3.244 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -12.881 7.174 4.668 1.00 2.78 H new ATOM 680 N LEU A 43 -3.614 3.287 2.017 1.00 0.46 N ATOM 681 CA LEU A 43 -2.425 2.657 2.498 1.00 0.42 C ATOM 682 C LEU A 43 -2.012 3.339 3.757 1.00 0.43 C ATOM 683 O LEU A 43 -1.989 4.562 3.888 1.00 0.55 O ATOM 684 CB LEU A 43 -1.234 2.601 1.527 1.00 0.55 C ATOM 685 CG LEU A 43 -1.361 1.508 0.453 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.288 1.710 -0.629 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.429 0.079 1.019 1.00 1.12 C ATOM 0 H LEU A 43 -3.408 4.190 1.590 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.692 1.611 2.648 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.131 3.569 1.037 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.320 2.433 2.097 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.334 1.622 -0.026 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.384 0.932 -1.386 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.419 2.687 -1.094 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.701 1.654 -0.175 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.518 -0.633 0.199 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.522 -0.131 1.586 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.295 -0.012 1.674 1.00 1.12 H new ATOM 699 N ILE A 44 -1.841 2.517 4.809 1.00 0.42 N ATOM 700 CA ILE A 44 -1.465 2.900 6.135 1.00 0.46 C ATOM 701 C ILE A 44 -0.191 2.146 6.306 1.00 0.42 C ATOM 702 O ILE A 44 0.020 1.118 5.665 1.00 0.53 O ATOM 703 CB ILE A 44 -2.467 2.672 7.227 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.756 3.427 6.860 1.00 1.05 C ATOM 705 CG2 ILE A 44 -1.945 2.710 8.673 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.098 3.050 7.485 1.00 1.27 C ATOM 0 H ILE A 44 -1.976 1.510 4.724 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.376 3.982 6.233 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.735 1.616 7.269 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.584 4.479 7.086 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -3.875 3.348 5.779 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.770 2.531 9.362 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.186 1.939 8.806 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.508 3.688 8.877 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.878 3.703 7.093 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.335 2.014 7.241 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -5.040 3.163 8.568 1.00 1.27 H new ATOM 718 N PHE A 45 0.701 2.656 7.173 1.00 0.42 N ATOM 719 CA PHE A 45 1.816 1.855 7.574 1.00 0.46 C ATOM 720 C PHE A 45 1.934 1.732 9.054 1.00 0.68 C ATOM 721 O PHE A 45 1.514 0.737 9.643 1.00 1.50 O ATOM 722 CB PHE A 45 3.013 2.184 6.665 1.00 0.56 C ATOM 723 CG PHE A 45 4.357 1.685 7.070 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.605 0.341 7.211 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.390 2.535 7.389 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.821 -0.147 7.628 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.646 2.096 7.732 1.00 1.33 C ATOM 728 CZ PHE A 45 6.835 0.743 7.894 1.00 1.02 C ATOM 0 H PHE A 45 0.656 3.588 7.584 1.00 0.42 H new ATOM 0 HA PHE A 45 1.696 0.788 7.385 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.796 1.791 5.672 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.074 3.268 6.572 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.814 -0.359 6.986 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.205 3.599 7.369 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.977 -1.209 7.744 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.460 2.792 7.870 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.792 0.375 8.234 1.00 1.02 H new ATOM 738 N ALA A 46 2.364 2.819 9.721 1.00 0.81 N ATOM 739 CA ALA A 46 2.510 2.882 11.141 1.00 0.96 C ATOM 740 C ALA A 46 1.377 3.520 11.870 1.00 0.97 C ATOM 741 O ALA A 46 1.010 2.902 12.868 1.00 1.21 O ATOM 742 CB ALA A 46 3.786 3.721 11.320 1.00 1.20 C ATOM 0 H ALA A 46 2.620 3.688 9.251 1.00 0.81 H new ATOM 0 HA ALA A 46 2.545 1.877 11.561 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.999 3.837 12.383 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.623 3.219 10.835 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.642 4.703 10.870 1.00 1.20 H new ATOM 748 N GLY A 47 0.768 4.613 11.378 1.00 0.99 N ATOM 749 CA GLY A 47 -0.263 5.300 12.092 1.00 1.10 C ATOM 750 C GLY A 47 -1.013 6.156 11.130 1.00 1.03 C ATOM 751 O GLY A 47 -2.241 6.096 11.141 1.00 1.30 O ATOM 0 H GLY A 47 0.994 5.026 10.473 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -0.935 4.586 12.568 1.00 1.10 H new ATOM 0 HA3 GLY A 47 0.168 5.910 12.886 1.00 1.10 H new ATOM 755 N LYS A 48 -0.393 7.034 10.321 1.00 0.98 N ATOM 756 CA LYS A 48 -1.109 7.819 9.365 1.00 1.05 C ATOM 757 C LYS A 48 -1.244 7.140 8.046 1.00 0.84 C ATOM 758 O LYS A 48 -0.560 6.153 7.776 1.00 0.81 O ATOM 759 CB LYS A 48 -0.423 9.184 9.182 1.00 1.42 C ATOM 760 CG LYS A 48 0.933 9.129 8.476 1.00 1.61 C ATOM 761 CD LYS A 48 1.692 10.457 8.449 1.00 1.87 C ATOM 762 CE LYS A 48 3.163 10.476 8.030 1.00 2.22 C ATOM 763 NZ LYS A 48 3.839 11.784 8.181 1.00 2.55 N ATOM 0 H LYS A 48 0.613 7.201 10.330 1.00 0.98 H new ATOM 0 HA LYS A 48 -2.116 7.958 9.759 1.00 1.05 H new ATOM 0 HB2 LYS A 48 -1.087 9.836 8.614 1.00 1.42 H new ATOM 0 HB3 LYS A 48 -0.289 9.642 10.162 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.554 8.381 8.968 1.00 1.61 H new ATOM 0 HG3 LYS A 48 0.781 8.792 7.451 1.00 1.61 H new ATOM 0 HD2 LYS A 48 1.153 11.127 7.780 1.00 1.87 H new ATOM 0 HD3 LYS A 48 1.632 10.888 9.448 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.703 9.735 8.619 1.00 2.22 H new ATOM 0 HE3 LYS A 48 3.232 10.166 6.987 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 4.829 11.701 7.874 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 3.354 12.495 7.597 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 3.810 12.077 9.179 1.00 2.55 H new ATOM 777 N GLN A 49 -2.190 7.677 7.256 1.00 0.84 N ATOM 778 CA GLN A 49 -2.321 7.282 5.888 1.00 0.80 C ATOM 779 C GLN A 49 -1.169 7.739 5.061 1.00 0.72 C ATOM 780 O GLN A 49 -0.504 8.728 5.365 1.00 0.83 O ATOM 781 CB GLN A 49 -3.600 7.969 5.378 1.00 1.03 C ATOM 782 CG GLN A 49 -4.860 7.144 5.654 1.00 1.67 C ATOM 783 CD GLN A 49 -6.025 7.995 5.172 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.788 7.680 4.260 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.334 9.083 5.929 1.00 2.48 N ATOM 0 H GLN A 49 -2.861 8.381 7.562 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.357 6.195 5.814 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.698 8.945 5.853 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.512 8.143 4.306 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -4.827 6.191 5.126 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.954 6.917 6.716 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.718 9.365 6.691 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -7.182 9.616 5.734 1.00 2.48 H new ATOM 794 N LEU A 50 -0.787 6.975 4.022 1.00 0.69 N ATOM 795 CA LEU A 50 0.361 7.267 3.221 1.00 0.66 C ATOM 796 C LEU A 50 -0.058 8.243 2.178 1.00 0.72 C ATOM 797 O LEU A 50 -1.162 8.047 1.670 1.00 0.90 O ATOM 798 CB LEU A 50 1.135 6.051 2.684 1.00 0.65 C ATOM 799 CG LEU A 50 1.471 4.906 3.655 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.265 3.882 2.826 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.334 5.406 4.826 1.00 0.74 C ATOM 0 H LEU A 50 -1.288 6.135 3.732 1.00 0.69 H new ATOM 0 HA LEU A 50 1.122 7.711 3.862 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.559 5.629 1.861 1.00 0.65 H new ATOM 0 HB3 LEU A 50 2.073 6.414 2.263 1.00 0.65 H new ATOM 0 HG LEU A 50 0.565 4.480 4.086 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.538 3.036 3.457 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.652 3.532 1.996 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.169 4.351 2.437 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.556 4.575 5.496 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.266 5.820 4.441 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.793 6.178 5.373 1.00 0.74 H new ATOM 813 N GLU A 51 0.697 9.241 1.686 1.00 0.70 N ATOM 814 CA GLU A 51 0.285 10.145 0.658 1.00 0.76 C ATOM 815 C GLU A 51 0.681 9.597 -0.670 1.00 0.77 C ATOM 816 O GLU A 51 1.653 8.848 -0.760 1.00 1.23 O ATOM 817 CB GLU A 51 1.051 11.436 0.990 1.00 0.88 C ATOM 818 CG GLU A 51 0.967 12.014 2.404 1.00 1.35 C ATOM 819 CD GLU A 51 2.068 13.026 2.688 1.00 1.46 C ATOM 820 OE1 GLU A 51 2.186 14.187 2.215 1.00 1.94 O ATOM 821 OE2 GLU A 51 2.989 12.621 3.447 1.00 1.89 O ATOM 0 H GLU A 51 1.642 9.426 2.022 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.792 10.309 0.613 1.00 0.76 H new ATOM 0 HB2 GLU A 51 2.104 11.258 0.771 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.708 12.207 0.300 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.004 12.490 2.541 1.00 1.35 H new ATOM 0 HG3 GLU A 51 1.029 11.202 3.129 1.00 1.35 H new ATOM 828 N ASP A 52 -0.037 10.014 -1.728 1.00 0.66 N ATOM 829 CA ASP A 52 -0.001 9.578 -3.090 1.00 0.65 C ATOM 830 C ASP A 52 1.293 9.885 -3.762 1.00 0.60 C ATOM 831 O ASP A 52 1.997 8.972 -4.189 1.00 0.62 O ATOM 832 CB ASP A 52 -1.139 10.111 -3.977 1.00 0.81 C ATOM 833 CG ASP A 52 -2.475 9.551 -3.509 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.892 8.393 -3.781 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.150 10.302 -2.755 1.00 1.56 O ATOM 0 H ASP A 52 -0.731 10.752 -1.608 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.131 8.500 -2.995 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.160 11.200 -3.940 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.962 9.831 -5.015 1.00 0.81 H new ATOM 840 N GLY A 53 1.672 11.175 -3.797 1.00 0.68 N ATOM 841 CA GLY A 53 2.995 11.541 -4.196 1.00 0.73 C ATOM 842 C GLY A 53 4.076 11.759 -3.193 1.00 0.72 C ATOM 843 O GLY A 53 4.691 12.819 -3.077 1.00 0.97 O ATOM 0 H GLY A 53 1.068 11.959 -3.551 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.346 10.767 -4.878 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.909 12.461 -4.775 1.00 0.73 H new ATOM 847 N ARG A 54 4.375 10.660 -2.478 1.00 0.64 N ATOM 848 CA ARG A 54 5.570 10.557 -1.700 1.00 0.63 C ATOM 849 C ARG A 54 6.095 9.173 -1.869 1.00 0.59 C ATOM 850 O ARG A 54 5.472 8.342 -2.528 1.00 0.62 O ATOM 851 CB ARG A 54 5.276 10.922 -0.234 1.00 0.69 C ATOM 852 CG ARG A 54 6.525 11.505 0.431 1.00 0.82 C ATOM 853 CD ARG A 54 6.400 11.935 1.894 1.00 1.18 C ATOM 854 NE ARG A 54 5.391 13.032 1.852 1.00 1.50 N ATOM 855 CZ ARG A 54 5.676 14.360 1.982 1.00 2.00 C ATOM 856 NH1 ARG A 54 6.954 14.840 1.993 1.00 2.48 N ATOM 857 NH2 ARG A 54 4.634 15.240 1.953 1.00 2.49 N ATOM 0 H ARG A 54 3.780 9.832 -2.439 1.00 0.64 H new ATOM 0 HA ARG A 54 6.334 11.259 -2.034 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.461 11.645 -0.189 1.00 0.69 H new ATOM 0 HB3 ARG A 54 4.947 10.036 0.309 1.00 0.69 H new ATOM 0 HG2 ARG A 54 7.321 10.764 0.363 1.00 0.82 H new ATOM 0 HG3 ARG A 54 6.845 12.370 -0.150 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.071 11.111 2.527 1.00 1.18 H new ATOM 0 HD3 ARG A 54 7.353 12.282 2.293 1.00 1.18 H new ATOM 0 HE ARG A 54 4.415 12.770 1.716 1.00 1.50 H new ATOM 0 HH11 ARG A 54 7.741 14.197 1.902 1.00 2.48 H new ATOM 0 HH12 ARG A 54 7.122 15.841 2.092 1.00 2.48 H new ATOM 0 HH21 ARG A 54 3.680 14.897 1.837 1.00 2.49 H new ATOM 0 HH22 ARG A 54 4.809 16.241 2.047 1.00 2.49 H new ATOM 871 N THR A 55 7.371 8.927 -1.523 1.00 0.63 N ATOM 872 CA THR A 55 8.001 7.663 -1.744 1.00 0.61 C ATOM 873 C THR A 55 7.865 6.755 -0.571 1.00 0.59 C ATOM 874 O THR A 55 7.547 7.125 0.558 1.00 0.64 O ATOM 875 CB THR A 55 9.406 7.703 -2.267 1.00 0.68 C ATOM 876 OG1 THR A 55 10.412 8.124 -1.357 1.00 0.75 O ATOM 877 CG2 THR A 55 9.480 8.675 -3.456 1.00 0.76 C ATOM 0 H THR A 55 7.976 9.619 -1.081 1.00 0.63 H new ATOM 0 HA THR A 55 7.435 7.241 -2.574 1.00 0.61 H new ATOM 0 HB THR A 55 9.614 6.663 -2.516 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.037 8.783 -0.737 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.500 8.706 -3.838 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.808 8.337 -4.245 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.185 9.672 -3.130 1.00 0.76 H new ATOM 885 N LEU A 56 8.305 5.507 -0.810 1.00 0.58 N ATOM 886 CA LEU A 56 8.501 4.521 0.207 1.00 0.59 C ATOM 887 C LEU A 56 9.671 4.861 1.064 1.00 0.64 C ATOM 888 O LEU A 56 9.593 4.745 2.287 1.00 0.70 O ATOM 889 CB LEU A 56 8.565 3.113 -0.410 1.00 0.60 C ATOM 890 CG LEU A 56 7.257 2.474 -0.905 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.456 2.014 -2.359 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.817 1.327 0.021 1.00 1.03 C ATOM 0 H LEU A 56 8.533 5.172 -1.746 1.00 0.58 H new ATOM 0 HA LEU A 56 7.641 4.518 0.876 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.256 3.150 -1.252 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.002 2.444 0.332 1.00 0.60 H new ATOM 0 HG LEU A 56 6.450 3.206 -0.880 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.536 1.558 -2.725 1.00 1.05 H new ATOM 0 HD12 LEU A 56 7.708 2.873 -2.981 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.265 1.285 -2.402 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.889 0.893 -0.353 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.592 0.561 0.045 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.657 1.713 1.028 1.00 1.03 H new ATOM 904 N SER A 57 10.816 5.250 0.477 1.00 0.68 N ATOM 905 CA SER A 57 12.010 5.695 1.125 1.00 0.75 C ATOM 906 C SER A 57 11.862 6.953 1.910 1.00 0.76 C ATOM 907 O SER A 57 12.721 7.255 2.736 1.00 0.84 O ATOM 908 CB SER A 57 13.194 5.625 0.145 1.00 0.84 C ATOM 909 OG SER A 57 14.432 5.399 0.800 1.00 1.19 O ATOM 0 H SER A 57 10.913 5.253 -0.538 1.00 0.68 H new ATOM 0 HA SER A 57 12.246 4.999 1.930 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.018 4.827 -0.576 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.250 6.556 -0.418 1.00 0.84 H new ATOM 0 HG SER A 57 15.151 5.361 0.136 1.00 1.19 H new ATOM 915 N ASP A 58 10.806 7.761 1.705 1.00 0.75 N ATOM 916 CA ASP A 58 10.494 8.870 2.553 1.00 0.78 C ATOM 917 C ASP A 58 9.837 8.527 3.846 1.00 0.77 C ATOM 918 O ASP A 58 10.076 9.188 4.855 1.00 0.86 O ATOM 919 CB ASP A 58 9.601 9.941 1.905 1.00 0.83 C ATOM 920 CG ASP A 58 10.296 10.756 0.825 1.00 1.23 C ATOM 921 OD1 ASP A 58 11.271 11.502 1.107 1.00 1.86 O ATOM 922 OD2 ASP A 58 9.925 10.416 -0.330 1.00 1.90 O ATOM 0 H ASP A 58 10.153 7.640 0.931 1.00 0.75 H new ATOM 0 HA ASP A 58 11.497 9.256 2.736 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.725 9.456 1.473 1.00 0.83 H new ATOM 0 HB3 ASP A 58 9.241 10.617 2.681 1.00 0.83 H new ATOM 927 N TYR A 59 8.957 7.512 3.887 1.00 0.72 N ATOM 928 CA TYR A 59 8.386 7.017 5.101 1.00 0.73 C ATOM 929 C TYR A 59 9.235 5.971 5.738 1.00 0.76 C ATOM 930 O TYR A 59 8.875 5.264 6.678 1.00 0.89 O ATOM 931 CB TYR A 59 7.025 6.395 4.748 1.00 0.73 C ATOM 932 CG TYR A 59 6.082 7.395 4.173 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.716 8.482 4.933 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.536 7.235 2.920 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.715 9.301 4.469 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.577 8.089 2.431 1.00 0.70 C ATOM 937 CZ TYR A 59 4.127 9.105 3.242 1.00 0.74 C ATOM 938 OH TYR A 59 3.108 9.912 2.695 1.00 0.86 O ATOM 0 H TYR A 59 8.633 7.022 3.053 1.00 0.72 H new ATOM 0 HA TYR A 59 8.295 7.842 5.808 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.172 5.584 4.034 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.585 5.956 5.643 1.00 0.73 H new ATOM 0 HD1 TYR A 59 6.205 8.687 5.874 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.871 6.414 2.303 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.381 10.122 5.086 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.185 7.965 1.432 1.00 0.70 H new ATOM 0 HH TYR A 59 3.222 10.836 3.002 1.00 0.86 H new ATOM 948 N ASN A 60 10.429 5.803 5.142 1.00 0.74 N ATOM 949 CA ASN A 60 11.468 4.850 5.380 1.00 0.79 C ATOM 950 C ASN A 60 11.025 3.440 5.574 1.00 0.75 C ATOM 951 O ASN A 60 11.362 2.744 6.530 1.00 0.86 O ATOM 952 CB ASN A 60 12.287 5.230 6.624 1.00 0.95 C ATOM 953 CG ASN A 60 13.020 6.550 6.427 1.00 1.25 C ATOM 954 OD1 ASN A 60 12.641 7.643 6.844 1.00 1.84 O ATOM 955 ND2 ASN A 60 14.167 6.481 5.701 1.00 1.83 N ATOM 0 H ASN A 60 10.698 6.430 4.384 1.00 0.74 H new ATOM 0 HA ASN A 60 12.052 4.888 4.461 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.626 5.305 7.487 1.00 0.95 H new ATOM 0 HB3 ASN A 60 13.007 4.441 6.842 1.00 0.95 H new ATOM 0 HD21 ASN A 60 14.701 7.329 5.509 1.00 1.83 H new ATOM 0 HD22 ASN A 60 14.494 5.581 5.348 1.00 1.83 H new ATOM 962 N ILE A 61 10.353 2.879 4.553 1.00 0.67 N ATOM 963 CA ILE A 61 9.866 1.535 4.557 1.00 0.65 C ATOM 964 C ILE A 61 10.991 0.694 4.059 1.00 0.66 C ATOM 965 O ILE A 61 11.383 0.785 2.897 1.00 0.75 O ATOM 966 CB ILE A 61 8.585 1.380 3.792 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.557 2.345 4.406 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.152 -0.073 4.051 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.406 2.610 3.436 1.00 0.82 C ATOM 0 H ILE A 61 10.141 3.381 3.691 1.00 0.67 H new ATOM 0 HA ILE A 61 9.580 1.213 5.558 1.00 0.65 H new ATOM 0 HB ILE A 61 8.680 1.591 2.727 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.167 1.924 5.333 1.00 0.70 H new ATOM 0 HG13 ILE A 61 8.044 3.285 4.663 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.218 -0.274 3.526 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.924 -0.753 3.691 1.00 0.72 H new ATOM 0 HG23 ILE A 61 8.006 -0.224 5.121 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.694 3.295 3.895 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.797 3.053 2.520 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.906 1.671 3.200 1.00 0.82 H new ATOM 981 N GLN A 62 11.619 -0.064 4.976 1.00 0.67 N ATOM 982 CA GLN A 62 12.714 -0.914 4.625 1.00 0.70 C ATOM 983 C GLN A 62 12.271 -2.337 4.575 1.00 0.62 C ATOM 984 O GLN A 62 11.075 -2.624 4.575 1.00 0.64 O ATOM 985 CB GLN A 62 13.800 -0.680 5.687 1.00 0.85 C ATOM 986 CG GLN A 62 14.213 0.782 5.865 1.00 1.27 C ATOM 987 CD GLN A 62 15.379 0.841 6.841 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.279 0.477 8.012 1.00 2.08 O ATOM 989 NE2 GLN A 62 16.503 1.399 6.316 1.00 2.16 N ATOM 0 H GLN A 62 11.367 -0.088 5.964 1.00 0.67 H new ATOM 0 HA GLN A 62 13.105 -0.686 3.633 1.00 0.70 H new ATOM 0 HB2 GLN A 62 13.443 -1.062 6.643 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.682 -1.263 5.421 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.500 1.214 4.906 1.00 1.27 H new ATOM 0 HG3 GLN A 62 13.375 1.369 6.241 1.00 1.27 H new ATOM 0 HE21 GLN A 62 16.523 1.680 5.336 1.00 2.16 H new ATOM 0 HE22 GLN A 62 17.326 1.536 6.903 1.00 2.16 H new ATOM 998 N LYS A 63 13.171 -3.330 4.456 1.00 0.64 N ATOM 999 CA LYS A 63 13.008 -4.743 4.594 1.00 0.62 C ATOM 1000 C LYS A 63 11.934 -5.261 5.488 1.00 0.59 C ATOM 1001 O LYS A 63 11.681 -4.805 6.602 1.00 0.66 O ATOM 1002 CB LYS A 63 14.346 -5.452 4.867 1.00 0.74 C ATOM 1003 CG LYS A 63 14.516 -6.968 4.981 1.00 0.89 C ATOM 1004 CD LYS A 63 15.959 -7.462 4.867 1.00 1.11 C ATOM 1005 CE LYS A 63 17.006 -6.808 5.771 1.00 1.47 C ATOM 1006 NZ LYS A 63 16.715 -7.104 7.191 1.00 2.12 N ATOM 0 H LYS A 63 14.141 -3.105 4.233 1.00 0.64 H new ATOM 0 HA LYS A 63 12.627 -5.005 3.607 1.00 0.62 H new ATOM 0 HB2 LYS A 63 15.025 -5.131 4.077 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.724 -5.035 5.801 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.110 -7.294 5.938 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.921 -7.446 4.203 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.964 -8.533 5.068 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.278 -7.330 3.833 1.00 1.11 H new ATOM 0 HE2 LYS A 63 18.000 -7.174 5.512 1.00 1.47 H new ATOM 0 HE3 LYS A 63 17.012 -5.730 5.611 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.433 -6.654 7.794 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 15.775 -6.733 7.437 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 16.732 -8.133 7.342 1.00 2.12 H new ATOM 1020 N GLU A 64 11.216 -6.302 5.031 1.00 0.57 N ATOM 1021 CA GLU A 64 10.173 -7.087 5.618 1.00 0.58 C ATOM 1022 C GLU A 64 9.077 -6.302 6.253 1.00 0.56 C ATOM 1023 O GLU A 64 8.857 -6.390 7.460 1.00 0.70 O ATOM 1024 CB GLU A 64 10.812 -8.166 6.510 1.00 0.72 C ATOM 1025 CG GLU A 64 9.769 -9.283 6.586 1.00 0.96 C ATOM 1026 CD GLU A 64 10.263 -10.399 7.496 1.00 1.18 C ATOM 1027 OE1 GLU A 64 11.137 -11.129 6.957 1.00 1.71 O ATOM 1028 OE2 GLU A 64 9.706 -10.575 8.613 1.00 1.69 O ATOM 0 H GLU A 64 11.405 -6.645 4.089 1.00 0.57 H new ATOM 0 HA GLU A 64 9.626 -7.588 4.820 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.748 -8.528 6.084 1.00 0.72 H new ATOM 0 HB3 GLU A 64 11.043 -7.774 7.500 1.00 0.72 H new ATOM 0 HG2 GLU A 64 8.827 -8.886 6.963 1.00 0.96 H new ATOM 0 HG3 GLU A 64 9.573 -9.676 5.589 1.00 0.96 H new ATOM 1035 N SER A 65 8.413 -5.392 5.518 1.00 0.51 N ATOM 1036 CA SER A 65 7.435 -4.506 6.073 1.00 0.51 C ATOM 1037 C SER A 65 6.064 -4.701 5.523 1.00 0.43 C ATOM 1038 O SER A 65 5.939 -4.869 4.311 1.00 0.50 O ATOM 1039 CB SER A 65 7.710 -2.997 5.964 1.00 0.65 C ATOM 1040 OG SER A 65 9.024 -2.633 6.360 1.00 1.04 O ATOM 0 H SER A 65 8.558 -5.268 4.516 1.00 0.51 H new ATOM 0 HA SER A 65 7.509 -4.799 7.120 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.548 -2.679 4.934 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.990 -2.459 6.581 1.00 0.65 H new ATOM 0 HG SER A 65 9.648 -2.811 5.626 1.00 1.04 H new ATOM 1046 N THR A 66 5.005 -4.723 6.352 1.00 0.45 N ATOM 1047 CA THR A 66 3.627 -4.962 6.052 1.00 0.45 C ATOM 1048 C THR A 66 2.895 -3.665 6.034 1.00 0.43 C ATOM 1049 O THR A 66 2.547 -3.069 7.052 1.00 0.58 O ATOM 1050 CB THR A 66 2.975 -5.929 6.994 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.660 -7.172 6.980 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.508 -6.163 6.594 1.00 0.78 C ATOM 0 H THR A 66 5.134 -4.553 7.349 1.00 0.45 H new ATOM 0 HA THR A 66 3.583 -5.430 5.068 1.00 0.45 H new ATOM 0 HB THR A 66 3.015 -5.502 7.996 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.224 -7.793 7.601 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.050 -6.867 7.288 1.00 0.78 H new ATOM 0 HG22 THR A 66 0.967 -5.217 6.626 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.467 -6.570 5.584 1.00 0.78 H new ATOM 1060 N LEU A 67 2.672 -3.152 4.810 1.00 0.38 N ATOM 1061 CA LEU A 67 1.801 -2.039 4.593 1.00 0.38 C ATOM 1062 C LEU A 67 0.371 -2.402 4.799 1.00 0.37 C ATOM 1063 O LEU A 67 0.047 -3.546 4.482 1.00 0.50 O ATOM 1064 CB LEU A 67 1.804 -1.548 3.135 1.00 0.46 C ATOM 1065 CG LEU A 67 2.951 -0.635 2.671 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.314 -1.344 2.733 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.669 -0.206 1.221 1.00 1.31 C ATOM 0 H LEU A 67 3.102 -3.515 3.959 1.00 0.38 H new ATOM 0 HA LEU A 67 2.172 -1.291 5.293 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.797 -2.426 2.489 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.867 -1.018 2.962 1.00 0.46 H new ATOM 0 HG LEU A 67 2.999 0.226 3.338 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.095 -0.662 2.396 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.518 -1.651 3.759 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.297 -2.222 2.088 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.471 0.443 0.871 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.613 -1.089 0.585 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.722 0.332 1.178 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.415 -1.570 5.504 1.00 0.35 N ATOM 1080 CA HIS A 68 -1.787 -1.755 5.868 1.00 0.37 C ATOM 1081 C HIS A 68 -2.739 -1.193 4.869 1.00 0.35 C ATOM 1082 O HIS A 68 -2.995 0.009 4.935 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.044 -1.140 7.254 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.242 -1.875 8.287 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.870 -1.361 9.513 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -0.870 -3.180 8.369 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.312 -2.344 10.268 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.312 -3.479 9.595 1.00 1.51 N ATOM 0 H HIS A 68 -0.054 -0.682 5.852 1.00 0.35 H new ATOM 0 HA HIS A 68 -1.968 -2.830 5.896 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -1.772 -0.085 7.251 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.105 -1.195 7.496 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -0.996 -3.896 7.571 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.074 -2.215 11.269 1.00 1.41 H new ATOM 0 HE2 HIS A 68 0.029 -4.386 9.914 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.286 -2.090 4.030 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.256 -1.730 3.042 1.00 0.38 C ATOM 1098 C LEU A 69 -5.667 -1.840 3.507 1.00 0.41 C ATOM 1099 O LEU A 69 -6.113 -2.781 4.161 1.00 0.56 O ATOM 1100 CB LEU A 69 -3.963 -2.494 1.740 1.00 0.48 C ATOM 1101 CG LEU A 69 -4.920 -2.166 0.582 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -4.632 -0.956 -0.322 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.186 -3.400 -0.295 1.00 1.14 C ATOM 0 H LEU A 69 -3.051 -3.083 4.037 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.154 -0.664 2.840 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -2.943 -2.274 1.426 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.010 -3.564 1.942 1.00 0.48 H new ATOM 0 HG LEU A 69 -5.800 -1.849 1.142 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.409 -0.877 -1.083 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -4.620 -0.047 0.280 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -3.663 -1.085 -0.805 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -5.866 -3.132 -1.103 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.246 -3.757 -0.715 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.635 -4.187 0.311 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.503 -0.831 3.201 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.923 -0.740 3.350 1.00 0.56 C ATOM 1117 C VAL A 70 -8.514 -0.163 2.110 1.00 0.55 C ATOM 1118 O VAL A 70 -8.061 0.928 1.766 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.330 0.112 4.514 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.851 0.030 4.732 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.613 -0.342 5.797 1.00 0.97 C ATOM 0 H VAL A 70 -6.131 0.029 2.798 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.290 -1.750 3.531 1.00 0.56 H new ATOM 0 HB VAL A 70 -8.048 1.141 4.291 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -10.131 0.654 5.581 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -10.366 0.381 3.838 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -10.135 -1.003 4.932 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.923 0.290 6.630 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.873 -1.379 6.012 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.535 -0.259 5.660 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.424 -0.788 1.340 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.136 -0.229 0.234 1.00 0.84 C ATOM 1133 C LEU A 71 -11.411 0.335 0.760 1.00 0.85 C ATOM 1134 O LEU A 71 -11.983 -0.201 1.708 1.00 1.03 O ATOM 1135 CB LEU A 71 -10.411 -1.135 -0.978 1.00 1.26 C ATOM 1136 CG LEU A 71 -11.201 -2.434 -0.742 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -12.699 -2.300 -1.065 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -10.512 -3.644 -1.395 1.00 2.78 C ATOM 0 H LEU A 71 -9.680 -1.761 1.506 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.467 0.521 -0.188 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -10.950 -0.546 -1.720 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -9.451 -1.403 -1.420 1.00 1.26 H new ATOM 0 HG LEU A 71 -11.184 -2.631 0.330 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -13.198 -3.251 -0.877 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -13.140 -1.528 -0.434 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -12.822 -2.026 -2.113 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -11.099 -4.543 -1.207 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.432 -3.481 -2.470 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -9.515 -3.767 -0.972 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.892 1.403 0.100 1.00 0.92 N ATOM 1151 CA ARG A 72 -13.076 2.098 0.501 1.00 1.10 C ATOM 1152 C ARG A 72 -14.292 1.666 -0.244 1.00 1.35 C ATOM 1153 O ARG A 72 -14.411 1.806 -1.460 1.00 1.56 O ATOM 1154 CB ARG A 72 -12.838 3.611 0.371 1.00 1.34 C ATOM 1155 CG ARG A 72 -13.946 4.476 0.974 1.00 1.65 C ATOM 1156 CD ARG A 72 -13.438 5.915 1.095 1.00 1.99 C ATOM 1157 NE ARG A 72 -14.468 6.770 1.749 1.00 2.54 N ATOM 1158 CZ ARG A 72 -14.660 8.114 1.597 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -13.965 8.878 0.706 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -15.558 8.714 2.432 1.00 3.75 N ATOM 0 H ARG A 72 -11.448 1.793 -0.732 1.00 0.92 H new ATOM 0 HA ARG A 72 -13.277 1.847 1.543 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -11.894 3.861 0.855 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -12.732 3.861 -0.685 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -14.836 4.442 0.345 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -14.233 4.093 1.954 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -12.516 5.935 1.676 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -13.201 6.309 0.107 1.00 1.99 H new ATOM 0 HE ARG A 72 -15.107 6.295 2.387 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -13.258 8.449 0.109 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -14.152 9.878 0.637 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -16.052 8.161 3.132 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -15.735 9.716 2.356 1.00 3.75 H new ATOM 1174 N LEU A 73 -15.239 1.011 0.450 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.506 0.667 -0.117 1.00 1.93 C ATOM 1176 C LEU A 73 -17.452 1.795 -0.355 1.00 2.13 C ATOM 1177 O LEU A 73 -17.161 2.913 0.068 1.00 2.57 O ATOM 1178 CB LEU A 73 -17.140 -0.420 0.767 1.00 2.23 C ATOM 1179 CG LEU A 73 -16.407 -1.772 0.754 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -17.171 -2.831 1.568 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -16.051 -2.241 -0.667 1.00 3.14 C ATOM 0 H LEU A 73 -15.124 0.715 1.419 1.00 1.54 H new ATOM 0 HA LEU A 73 -16.306 0.306 -1.126 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -17.181 -0.055 1.793 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -18.169 -0.577 0.443 1.00 2.23 H new ATOM 0 HG LEU A 73 -15.449 -1.625 1.253 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -16.627 -3.775 1.539 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -17.264 -2.498 2.602 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -18.164 -2.972 1.141 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -15.535 -3.200 -0.615 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -16.963 -2.351 -1.253 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -15.402 -1.505 -1.141 1.00 3.14 H new ATOM 1193 N ARG A 74 -18.575 1.507 -1.035 1.00 2.32 N ATOM 1194 CA ARG A 74 -19.626 2.435 -1.319 1.00 2.55 C ATOM 1195 C ARG A 74 -20.334 2.979 -0.126 1.00 2.58 C ATOM 1196 O ARG A 74 -20.134 4.125 0.274 1.00 3.08 O ATOM 1197 CB ARG A 74 -20.586 1.864 -2.376 1.00 3.29 C ATOM 1198 CG ARG A 74 -19.899 1.280 -3.612 1.00 4.01 C ATOM 1199 CD ARG A 74 -20.909 0.822 -4.665 1.00 4.67 C ATOM 1200 NE ARG A 74 -20.206 0.298 -5.871 1.00 5.36 N ATOM 1201 CZ ARG A 74 -19.595 -0.921 -5.940 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -19.716 -1.877 -4.973 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -18.990 -1.272 -7.112 1.00 6.80 N ATOM 0 H ARG A 74 -18.760 0.576 -1.407 1.00 2.32 H new ATOM 0 HA ARG A 74 -19.136 3.314 -1.738 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -21.194 1.087 -1.913 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -21.267 2.654 -2.694 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -19.236 2.029 -4.046 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -19.276 0.436 -3.316 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -21.553 0.048 -4.247 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -21.553 1.655 -4.946 1.00 4.67 H new ATOM 0 HE ARG A 74 -20.180 0.891 -6.701 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -20.286 -1.697 -4.146 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -19.236 -2.771 -5.077 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -19.003 -0.630 -7.905 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -18.525 -2.176 -7.195 1.00 6.80 H new ATOM 1217 N GLY A 75 -21.281 2.184 0.399 1.00 2.73 N ATOM 1218 CA GLY A 75 -22.153 2.753 1.381 1.00 3.22 C ATOM 1219 C GLY A 75 -21.661 2.298 2.711 1.00 3.16 C ATOM 1220 O GLY A 75 -22.066 1.274 3.260 1.00 3.57 O ATOM 0 H GLY A 75 -21.441 1.204 0.164 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -22.147 3.841 1.319 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -23.181 2.430 1.218 1.00 3.22 H new ATOM 1224 N GLY A 76 -20.766 3.103 3.308 1.00 3.14 N ATOM 1225 CA GLY A 76 -20.066 2.867 4.532 1.00 3.37 C ATOM 1226 C GLY A 76 -19.165 4.009 4.977 1.00 3.48 C ATOM 1227 O GLY A 76 -19.416 4.601 6.061 1.00 3.87 O ATOM 1228 OXT GLY A 76 -18.100 4.155 4.320 1.00 3.70 O ATOM 0 H GLY A 76 -20.510 4.000 2.895 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -20.794 2.668 5.319 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -19.462 1.967 4.422 1.00 3.37 H new TER 1232 GLY A 76