USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 562 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 NoAdj-H: A 64 HIS HD1 : A 64 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 94 HIS HD1 : A 94 HIS ND1 : A 202 ZNZN :(H bumps) USER MOD Set 1.1: A 72 HIS : no HD1:sc= -0.0249 X(o=-0.025,f=-0.071) USER MOD Set 1.2: A 90 TYR OH : rot 151:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.257 X(o=-0.26,f=-0.44) USER MOD Single : A 40 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.111) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.366 X(o=-0.37,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00899 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -163:sc= -0.0657 (180deg=-0.459) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 ASN : amide:sc= -0.136 K(o=-0.14,f=-3.5!) USER MOD Single : A 66 SER OG : rot 180:sc= 0.0725 USER MOD Single : A 69 CYS SG : rot 180:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 HIS : no HD1:sc=-0.00644 X(o=-0.0064,f=-0.0064) USER MOD Single : A 75 THR OG1 : rot 131:sc= 1.4 USER MOD Single : A 76 LYS NZ :NH3+ 152:sc= 1.04 (180deg=0.523) USER MOD Single : A 78 SER OG : rot -62:sc= 1.39 USER MOD Single : A 81 SER OG : rot 40:sc= 0.28 USER MOD Single : A 82 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 HIS :FLIP no HE2:sc= 0.0951 F(o=-0.83,f=0.095) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 GLN : amide:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 97 GLN : amide:sc= 0.165 X(o=0.16,f=0) USER MOD Single : A 100 LYS NZ :NH3+ 150:sc= -1.44 (180deg=-3.07!) USER MOD Single : A 101 SER OG : rot 180:sc= 0 USER MOD Single : A 102 LYS NZ :NH3+ -166:sc= -0.0437 (180deg=-0.259) USER MOD Single : A 104 ASN : amide:sc= -0.88 K(o=-0.88,f=-4.1!) USER MOD Single : A 105 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 36 -21.588 0.726 10.728 1.00 8.49 N ATOM 2 CA ARG A 36 -21.424 1.350 9.418 1.00 8.09 C ATOM 3 C ARG A 36 -21.879 0.366 8.369 1.00 7.16 C ATOM 4 O ARG A 36 -21.242 -0.667 8.171 1.00 7.20 O ATOM 5 CB ARG A 36 -19.950 1.704 9.173 1.00 8.73 C ATOM 6 CG ARG A 36 -19.682 2.526 7.912 1.00 9.34 C ATOM 7 CD ARG A 36 -19.876 4.041 8.118 1.00 9.76 C ATOM 8 NE ARG A 36 -21.236 4.452 8.549 1.00 10.25 N ATOM 9 CZ ARG A 36 -21.977 5.397 7.930 1.00 10.86 C ATOM 10 NH1 ARG A 36 -21.629 5.852 6.734 1.00 11.04 N ATOM 11 NH2 ARG A 36 -23.078 5.850 8.490 1.00 11.43 N ATOM 0 HA ARG A 36 -22.013 2.266 9.373 1.00 8.09 H new ATOM 0 HB2 ARG A 36 -19.577 2.257 10.035 1.00 8.73 H new ATOM 0 HB3 ARG A 36 -19.375 0.780 9.115 1.00 8.73 H new ATOM 0 HG2 ARG A 36 -18.662 2.340 7.576 1.00 9.34 H new ATOM 0 HG3 ARG A 36 -20.347 2.187 7.118 1.00 9.34 H new ATOM 0 HD2 ARG A 36 -19.157 4.385 8.862 1.00 9.76 H new ATOM 0 HD3 ARG A 36 -19.638 4.552 7.185 1.00 9.76 H new ATOM 0 HE ARG A 36 -21.637 3.991 9.366 1.00 10.25 H new ATOM 0 HH11 ARG A 36 -20.795 5.488 6.273 1.00 11.04 H new ATOM 0 HH12 ARG A 36 -22.195 6.566 6.275 1.00 11.04 H new ATOM 0 HH21 ARG A 36 -23.376 5.488 9.396 1.00 11.43 H new ATOM 0 HH22 ARG A 36 -23.634 6.564 8.018 1.00 11.43 H new ATOM 27 N ALA A 37 -22.977 0.659 7.720 1.00 6.54 N ATOM 28 CA ALA A 37 -23.504 -0.224 6.702 1.00 5.87 C ATOM 29 C ALA A 37 -23.055 0.219 5.332 1.00 4.78 C ATOM 30 O ALA A 37 -22.662 -0.600 4.496 1.00 4.82 O ATOM 31 CB ALA A 37 -25.011 -0.266 6.768 1.00 6.41 C ATOM 0 H ALA A 37 -23.527 1.504 7.876 1.00 6.54 H new ATOM 0 HA ALA A 37 -23.119 -1.227 6.886 1.00 5.87 H new ATOM 0 HB1 ALA A 37 -25.391 -0.935 5.995 1.00 6.41 H new ATOM 0 HB2 ALA A 37 -25.322 -0.629 7.747 1.00 6.41 H new ATOM 0 HB3 ALA A 37 -25.410 0.736 6.609 1.00 6.41 H new ATOM 37 N GLN A 38 -23.105 1.509 5.100 1.00 4.17 N ATOM 38 CA GLN A 38 -22.715 2.061 3.833 1.00 3.41 C ATOM 39 C GLN A 38 -21.222 2.191 3.749 1.00 2.53 C ATOM 40 O GLN A 38 -20.639 3.158 4.245 1.00 2.77 O ATOM 41 CB GLN A 38 -23.397 3.402 3.572 1.00 4.03 C ATOM 42 CG GLN A 38 -24.903 3.300 3.440 1.00 4.53 C ATOM 43 CD GLN A 38 -25.318 2.331 2.352 1.00 4.94 C ATOM 44 OE1 GLN A 38 -25.517 1.136 2.598 1.00 4.96 O ATOM 45 NE2 GLN A 38 -25.418 2.812 1.151 1.00 5.66 N ATOM 0 H GLN A 38 -23.416 2.199 5.783 1.00 4.17 H new ATOM 0 HA GLN A 38 -23.043 1.372 3.055 1.00 3.41 H new ATOM 0 HB2 GLN A 38 -23.157 4.087 4.386 1.00 4.03 H new ATOM 0 HB3 GLN A 38 -22.989 3.836 2.659 1.00 4.03 H new ATOM 0 HG2 GLN A 38 -25.328 2.980 4.391 1.00 4.53 H new ATOM 0 HG3 GLN A 38 -25.315 4.286 3.223 1.00 4.53 H new ATOM 0 HE21 GLN A 38 -25.247 3.803 0.983 1.00 5.66 H new ATOM 0 HE22 GLN A 38 -25.668 2.199 0.375 1.00 5.66 H new ATOM 54 N VAL A 39 -20.616 1.201 3.167 1.00 2.13 N ATOM 55 CA VAL A 39 -19.200 1.173 2.959 1.00 1.81 C ATOM 56 C VAL A 39 -18.801 2.211 1.898 1.00 1.43 C ATOM 57 O VAL A 39 -19.225 2.145 0.738 1.00 2.28 O ATOM 58 CB VAL A 39 -18.698 -0.277 2.600 1.00 2.82 C ATOM 59 CG1 VAL A 39 -19.441 -0.868 1.403 1.00 3.61 C ATOM 60 CG2 VAL A 39 -17.191 -0.307 2.368 1.00 3.61 C ATOM 0 H VAL A 39 -21.101 0.375 2.817 1.00 2.13 H new ATOM 0 HA VAL A 39 -18.704 1.445 3.891 1.00 1.81 H new ATOM 0 HB VAL A 39 -18.922 -0.904 3.463 1.00 2.82 H new ATOM 0 HG11 VAL A 39 -19.059 -1.868 1.195 1.00 3.61 H new ATOM 0 HG12 VAL A 39 -20.506 -0.926 1.628 1.00 3.61 H new ATOM 0 HG13 VAL A 39 -19.289 -0.233 0.530 1.00 3.61 H new ATOM 0 HG21 VAL A 39 -16.881 -1.323 2.123 1.00 3.61 H new ATOM 0 HG22 VAL A 39 -16.936 0.359 1.544 1.00 3.61 H new ATOM 0 HG23 VAL A 39 -16.677 0.021 3.272 1.00 3.61 H new ATOM 70 N LYS A 40 -18.074 3.203 2.333 1.00 0.73 N ATOM 71 CA LYS A 40 -17.574 4.235 1.471 1.00 0.83 C ATOM 72 C LYS A 40 -16.120 4.469 1.830 1.00 0.55 C ATOM 73 O LYS A 40 -15.724 5.521 2.341 1.00 0.71 O ATOM 74 CB LYS A 40 -18.413 5.520 1.614 1.00 1.56 C ATOM 75 CG LYS A 40 -17.993 6.661 0.693 1.00 1.93 C ATOM 76 CD LYS A 40 -18.874 7.878 0.885 1.00 2.54 C ATOM 77 CE LYS A 40 -18.394 9.057 0.053 1.00 3.45 C ATOM 78 NZ LYS A 40 -18.340 8.755 -1.389 1.00 3.90 N ATOM 0 H LYS A 40 -17.809 3.318 3.311 1.00 0.73 H new ATOM 0 HA LYS A 40 -17.648 3.933 0.426 1.00 0.83 H new ATOM 0 HB2 LYS A 40 -19.458 5.279 1.418 1.00 1.56 H new ATOM 0 HB3 LYS A 40 -18.353 5.864 2.647 1.00 1.56 H new ATOM 0 HG2 LYS A 40 -16.955 6.927 0.891 1.00 1.93 H new ATOM 0 HG3 LYS A 40 -18.046 6.332 -0.345 1.00 1.93 H new ATOM 0 HD2 LYS A 40 -19.900 7.632 0.610 1.00 2.54 H new ATOM 0 HD3 LYS A 40 -18.885 8.157 1.939 1.00 2.54 H new ATOM 0 HE2 LYS A 40 -19.058 9.906 0.217 1.00 3.45 H new ATOM 0 HE3 LYS A 40 -17.403 9.357 0.394 1.00 3.45 H new ATOM 0 HZ1 LYS A 40 -18.139 9.627 -1.919 1.00 3.90 H new ATOM 0 HZ2 LYS A 40 -17.589 8.059 -1.570 1.00 3.90 H new ATOM 0 HZ3 LYS A 40 -19.254 8.366 -1.697 1.00 3.90 H new ATOM 92 N GLU A 41 -15.346 3.458 1.625 1.00 0.35 N ATOM 93 CA GLU A 41 -13.942 3.517 1.893 1.00 0.17 C ATOM 94 C GLU A 41 -13.266 3.844 0.607 1.00 0.12 C ATOM 95 O GLU A 41 -13.604 3.278 -0.432 1.00 0.15 O ATOM 96 CB GLU A 41 -13.437 2.167 2.346 1.00 0.50 C ATOM 97 CG GLU A 41 -14.145 1.579 3.536 1.00 0.23 C ATOM 98 CD GLU A 41 -13.846 2.250 4.860 1.00 0.75 C ATOM 99 OE1 GLU A 41 -14.334 3.368 5.115 1.00 1.13 O ATOM 100 OE2 GLU A 41 -13.165 1.624 5.700 1.00 1.27 O ATOM 0 H GLU A 41 -15.668 2.560 1.265 1.00 0.35 H new ATOM 0 HA GLU A 41 -13.742 4.256 2.669 1.00 0.17 H new ATOM 0 HB2 GLU A 41 -13.521 1.469 1.513 1.00 0.50 H new ATOM 0 HB3 GLU A 41 -12.377 2.255 2.583 1.00 0.50 H new ATOM 0 HG2 GLU A 41 -15.219 1.624 3.358 1.00 0.23 H new ATOM 0 HG3 GLU A 41 -13.879 0.525 3.613 1.00 0.23 H new ATOM 107 N THR A 42 -12.342 4.714 0.641 1.00 0.11 N ATOM 108 CA THR A 42 -11.641 5.025 -0.556 1.00 0.10 C ATOM 109 C THR A 42 -10.184 4.670 -0.320 1.00 0.09 C ATOM 110 O THR A 42 -9.689 4.782 0.796 1.00 0.11 O ATOM 111 CB THR A 42 -11.782 6.497 -0.957 1.00 0.13 C ATOM 112 OG1 THR A 42 -13.061 6.989 -0.513 1.00 0.15 O ATOM 113 CG2 THR A 42 -11.772 6.596 -2.474 1.00 0.14 C ATOM 0 H THR A 42 -12.046 5.227 1.472 1.00 0.11 H new ATOM 0 HA THR A 42 -12.062 4.454 -1.383 1.00 0.10 H new ATOM 0 HB THR A 42 -10.967 7.069 -0.515 1.00 0.13 H new ATOM 0 HG1 THR A 42 -13.155 7.931 -0.766 1.00 0.15 H new ATOM 0 HG21 THR A 42 -11.872 7.640 -2.771 1.00 0.14 H new ATOM 0 HG22 THR A 42 -10.833 6.197 -2.858 1.00 0.14 H new ATOM 0 HG23 THR A 42 -12.604 6.022 -2.882 1.00 0.14 H new ATOM 121 N CYS A 43 -9.532 4.240 -1.349 1.00 0.07 N ATOM 122 CA CYS A 43 -8.218 3.704 -1.265 1.00 0.06 C ATOM 123 C CYS A 43 -7.161 4.771 -1.359 1.00 0.09 C ATOM 124 O CYS A 43 -7.367 5.800 -1.980 1.00 0.11 O ATOM 125 CB CYS A 43 -8.094 2.659 -2.342 1.00 0.06 C ATOM 126 SG CYS A 43 -6.483 2.359 -3.046 1.00 0.08 S ATOM 0 H CYS A 43 -9.911 4.253 -2.296 1.00 0.07 H new ATOM 0 HA CYS A 43 -8.055 3.247 -0.289 1.00 0.06 H new ATOM 0 HB2 CYS A 43 -8.460 1.716 -1.935 1.00 0.06 H new ATOM 0 HB3 CYS A 43 -8.765 2.937 -3.154 1.00 0.06 H new ATOM 131 N ALA A 44 -6.047 4.534 -0.713 1.00 0.09 N ATOM 132 CA ALA A 44 -4.942 5.463 -0.732 1.00 0.12 C ATOM 133 C ALA A 44 -3.805 4.999 -1.640 1.00 0.12 C ATOM 134 O ALA A 44 -2.886 5.752 -1.922 1.00 0.14 O ATOM 135 CB ALA A 44 -4.429 5.664 0.664 1.00 0.13 C ATOM 0 H ALA A 44 -5.879 3.694 -0.160 1.00 0.09 H new ATOM 0 HA ALA A 44 -5.314 6.405 -1.136 1.00 0.12 H new ATOM 0 HB1 ALA A 44 -3.595 6.366 0.648 1.00 0.13 H new ATOM 0 HB2 ALA A 44 -5.227 6.063 1.291 1.00 0.13 H new ATOM 0 HB3 ALA A 44 -4.092 4.710 1.069 1.00 0.13 H new ATOM 141 N ALA A 45 -3.871 3.769 -2.121 1.00 0.11 N ATOM 142 CA ALA A 45 -2.782 3.243 -2.920 1.00 0.12 C ATOM 143 C ALA A 45 -3.042 3.446 -4.401 1.00 0.13 C ATOM 144 O ALA A 45 -2.118 3.624 -5.197 1.00 0.14 O ATOM 145 CB ALA A 45 -2.562 1.781 -2.585 1.00 0.12 C ATOM 0 H ALA A 45 -4.651 3.128 -1.975 1.00 0.11 H new ATOM 0 HA ALA A 45 -1.871 3.791 -2.681 1.00 0.12 H new ATOM 0 HB1 ALA A 45 -1.743 1.389 -3.188 1.00 0.12 H new ATOM 0 HB2 ALA A 45 -2.314 1.683 -1.528 1.00 0.12 H new ATOM 0 HB3 ALA A 45 -3.471 1.218 -2.798 1.00 0.12 H new ATOM 151 N CYS A 46 -4.304 3.463 -4.751 1.00 0.12 N ATOM 152 CA CYS A 46 -4.719 3.661 -6.115 1.00 0.13 C ATOM 153 C CYS A 46 -5.907 4.635 -6.202 1.00 0.13 C ATOM 154 O CYS A 46 -6.404 4.935 -7.279 1.00 0.14 O ATOM 155 CB CYS A 46 -4.972 2.300 -6.811 1.00 0.12 C ATOM 156 SG CYS A 46 -6.591 1.515 -6.574 1.00 0.11 S ATOM 0 H CYS A 46 -5.075 3.339 -4.094 1.00 0.12 H new ATOM 0 HA CYS A 46 -3.910 4.140 -6.667 1.00 0.13 H new ATOM 0 HB2 CYS A 46 -4.821 2.438 -7.882 1.00 0.12 H new ATOM 0 HB3 CYS A 46 -4.208 1.602 -6.469 1.00 0.12 H new ATOM 161 N GLN A 47 -6.315 5.149 -5.016 1.00 0.12 N ATOM 162 CA GLN A 47 -7.382 6.142 -4.858 1.00 0.13 C ATOM 163 C GLN A 47 -8.693 5.834 -5.590 1.00 0.12 C ATOM 164 O GLN A 47 -9.302 6.697 -6.221 1.00 0.14 O ATOM 165 CB GLN A 47 -6.864 7.528 -5.122 1.00 0.15 C ATOM 166 CG GLN A 47 -5.809 7.961 -4.104 1.00 0.15 C ATOM 167 CD GLN A 47 -5.017 9.191 -4.508 1.00 0.19 C ATOM 168 OE1 GLN A 47 -3.866 9.353 -4.100 1.00 1.04 O ATOM 169 NE2 GLN A 47 -5.585 10.031 -5.330 1.00 1.17 N ATOM 0 H GLN A 47 -5.896 4.872 -4.128 1.00 0.12 H new ATOM 0 HA GLN A 47 -7.681 6.082 -3.811 1.00 0.13 H new ATOM 0 HB2 GLN A 47 -6.436 7.568 -6.124 1.00 0.15 H new ATOM 0 HB3 GLN A 47 -7.695 8.233 -5.102 1.00 0.15 H new ATOM 0 HG2 GLN A 47 -6.300 8.157 -3.151 1.00 0.15 H new ATOM 0 HG3 GLN A 47 -5.117 7.135 -3.942 1.00 0.15 H new ATOM 0 HE21 GLN A 47 -6.540 9.866 -5.648 1.00 1.17 H new ATOM 0 HE22 GLN A 47 -5.074 10.852 -5.654 1.00 1.17 H new ATOM 178 N LYS A 48 -9.107 4.607 -5.469 1.00 0.11 N ATOM 179 CA LYS A 48 -10.347 4.101 -6.012 1.00 0.11 C ATOM 180 C LYS A 48 -11.158 3.630 -4.840 1.00 0.09 C ATOM 181 O LYS A 48 -10.585 3.307 -3.804 1.00 0.07 O ATOM 182 CB LYS A 48 -10.069 2.924 -6.945 1.00 0.12 C ATOM 183 CG LYS A 48 -9.175 3.257 -8.132 1.00 0.14 C ATOM 184 CD LYS A 48 -9.773 4.319 -9.042 1.00 0.17 C ATOM 185 CE LYS A 48 -11.049 3.839 -9.728 1.00 0.21 C ATOM 186 NZ LYS A 48 -11.628 4.870 -10.621 1.00 1.20 N ATOM 0 H LYS A 48 -8.572 3.897 -4.969 1.00 0.11 H new ATOM 0 HA LYS A 48 -10.870 4.869 -6.583 1.00 0.11 H new ATOM 0 HB2 LYS A 48 -9.605 2.123 -6.370 1.00 0.12 H new ATOM 0 HB3 LYS A 48 -11.019 2.540 -7.318 1.00 0.12 H new ATOM 0 HG2 LYS A 48 -8.207 3.601 -7.767 1.00 0.14 H new ATOM 0 HG3 LYS A 48 -8.994 2.351 -8.710 1.00 0.14 H new ATOM 0 HD2 LYS A 48 -9.991 5.214 -8.459 1.00 0.17 H new ATOM 0 HD3 LYS A 48 -9.040 4.602 -9.798 1.00 0.17 H new ATOM 0 HE2 LYS A 48 -10.832 2.941 -10.306 1.00 0.21 H new ATOM 0 HE3 LYS A 48 -11.784 3.562 -8.972 1.00 0.21 H new ATOM 0 HZ1 LYS A 48 -12.493 4.499 -11.065 1.00 1.20 H new ATOM 0 HZ2 LYS A 48 -11.860 5.719 -10.067 1.00 1.20 H new ATOM 0 HZ3 LYS A 48 -10.938 5.117 -11.359 1.00 1.20 H new ATOM 200 N THR A 49 -12.444 3.663 -4.953 1.00 0.11 N ATOM 201 CA THR A 49 -13.302 3.231 -3.891 1.00 0.10 C ATOM 202 C THR A 49 -13.139 1.721 -3.646 1.00 0.09 C ATOM 203 O THR A 49 -13.174 0.910 -4.593 1.00 0.10 O ATOM 204 CB THR A 49 -14.734 3.566 -4.221 1.00 0.13 C ATOM 205 OG1 THR A 49 -14.774 4.892 -4.810 1.00 0.14 O ATOM 206 CG2 THR A 49 -15.563 3.555 -2.956 1.00 0.14 C ATOM 0 H THR A 49 -12.935 3.991 -5.785 1.00 0.11 H new ATOM 0 HA THR A 49 -13.022 3.753 -2.976 1.00 0.10 H new ATOM 0 HB THR A 49 -15.136 2.831 -4.919 1.00 0.13 H new ATOM 0 HG1 THR A 49 -15.700 5.124 -5.032 1.00 0.14 H new ATOM 0 HG21 THR A 49 -16.598 3.798 -3.197 1.00 0.14 H new ATOM 0 HG22 THR A 49 -15.519 2.566 -2.501 1.00 0.14 H new ATOM 0 HG23 THR A 49 -15.171 4.294 -2.257 1.00 0.14 H new ATOM 214 N VAL A 50 -12.932 1.357 -2.400 1.00 0.07 N ATOM 215 CA VAL A 50 -12.662 -0.020 -2.045 1.00 0.07 C ATOM 216 C VAL A 50 -13.946 -0.685 -1.666 1.00 0.08 C ATOM 217 O VAL A 50 -14.815 -0.067 -1.046 1.00 0.08 O ATOM 218 CB VAL A 50 -11.693 -0.163 -0.844 1.00 0.06 C ATOM 219 CG1 VAL A 50 -10.859 -1.403 -1.016 1.00 0.06 C ATOM 220 CG2 VAL A 50 -10.826 1.059 -0.682 1.00 0.06 C ATOM 0 H VAL A 50 -12.946 2.001 -1.609 1.00 0.07 H new ATOM 0 HA VAL A 50 -12.195 -0.480 -2.916 1.00 0.07 H new ATOM 0 HB VAL A 50 -12.282 -0.255 0.069 1.00 0.06 H new ATOM 0 HG11 VAL A 50 -10.178 -1.503 -0.171 1.00 0.06 H new ATOM 0 HG12 VAL A 50 -11.510 -2.276 -1.063 1.00 0.06 H new ATOM 0 HG13 VAL A 50 -10.284 -1.330 -1.939 1.00 0.06 H new ATOM 0 HG21 VAL A 50 -10.160 0.922 0.170 1.00 0.06 H new ATOM 0 HG22 VAL A 50 -10.234 1.208 -1.585 1.00 0.06 H new ATOM 0 HG23 VAL A 50 -11.456 1.932 -0.513 1.00 0.06 H new ATOM 230 N TYR A 51 -14.074 -1.918 -2.021 1.00 0.09 N ATOM 231 CA TYR A 51 -15.258 -2.654 -1.724 1.00 0.11 C ATOM 232 C TYR A 51 -14.894 -3.712 -0.684 1.00 0.10 C ATOM 233 O TYR A 51 -13.724 -4.079 -0.602 1.00 0.10 O ATOM 234 CB TYR A 51 -15.824 -3.243 -3.017 1.00 0.14 C ATOM 235 CG TYR A 51 -16.080 -2.206 -4.090 1.00 0.23 C ATOM 236 CD1 TYR A 51 -16.758 -1.044 -3.794 1.00 0.21 C ATOM 237 CD2 TYR A 51 -15.659 -2.400 -5.395 1.00 0.43 C ATOM 238 CE1 TYR A 51 -17.017 -0.096 -4.757 1.00 0.32 C ATOM 239 CE2 TYR A 51 -15.909 -1.454 -6.367 1.00 0.57 C ATOM 240 CZ TYR A 51 -16.590 -0.306 -6.042 1.00 0.50 C ATOM 241 OH TYR A 51 -16.858 0.635 -7.021 1.00 0.64 O ATOM 0 H TYR A 51 -13.361 -2.446 -2.525 1.00 0.09 H new ATOM 0 HA TYR A 51 -16.043 -2.024 -1.305 1.00 0.11 H new ATOM 0 HB2 TYR A 51 -15.129 -3.989 -3.402 1.00 0.14 H new ATOM 0 HB3 TYR A 51 -16.756 -3.761 -2.793 1.00 0.14 H new ATOM 0 HD1 TYR A 51 -17.094 -0.873 -2.782 1.00 0.21 H new ATOM 0 HD2 TYR A 51 -15.128 -3.304 -5.655 1.00 0.43 H new ATOM 0 HE1 TYR A 51 -17.553 0.807 -4.502 1.00 0.32 H new ATOM 0 HE2 TYR A 51 -15.571 -1.615 -7.380 1.00 0.57 H new ATOM 0 HH TYR A 51 -16.485 0.333 -7.876 1.00 0.64 H new ATOM 251 N PRO A 52 -15.876 -4.239 0.098 1.00 0.11 N ATOM 252 CA PRO A 52 -15.622 -5.099 1.288 1.00 0.12 C ATOM 253 C PRO A 52 -14.603 -6.236 1.113 1.00 0.15 C ATOM 254 O PRO A 52 -13.802 -6.482 2.018 1.00 0.16 O ATOM 255 CB PRO A 52 -16.989 -5.673 1.605 1.00 0.14 C ATOM 256 CG PRO A 52 -17.949 -4.637 1.136 1.00 0.14 C ATOM 257 CD PRO A 52 -17.334 -4.023 -0.093 1.00 0.13 C ATOM 0 HA PRO A 52 -15.166 -4.495 2.073 1.00 0.12 H new ATOM 0 HB2 PRO A 52 -17.149 -6.622 1.093 1.00 0.14 H new ATOM 0 HB3 PRO A 52 -17.101 -5.863 2.672 1.00 0.14 H new ATOM 0 HG2 PRO A 52 -18.919 -5.079 0.907 1.00 0.14 H new ATOM 0 HG3 PRO A 52 -18.116 -3.884 1.906 1.00 0.14 H new ATOM 0 HD2 PRO A 52 -17.694 -4.502 -1.003 1.00 0.13 H new ATOM 0 HD3 PRO A 52 -17.575 -2.963 -0.174 1.00 0.13 H new ATOM 265 N MET A 53 -14.605 -6.902 -0.033 1.00 0.17 N ATOM 266 CA MET A 53 -13.682 -8.016 -0.258 1.00 0.21 C ATOM 267 C MET A 53 -12.242 -7.537 -0.412 1.00 0.17 C ATOM 268 O MET A 53 -11.307 -8.160 0.098 1.00 0.19 O ATOM 269 CB MET A 53 -14.094 -8.836 -1.474 1.00 0.27 C ATOM 270 CG MET A 53 -13.209 -10.052 -1.714 1.00 0.35 C ATOM 271 SD MET A 53 -13.658 -10.980 -3.202 1.00 0.46 S ATOM 272 CE MET A 53 -15.319 -11.523 -2.772 1.00 1.58 C ATOM 0 H MET A 53 -15.226 -6.697 -0.816 1.00 0.17 H new ATOM 0 HA MET A 53 -13.733 -8.652 0.626 1.00 0.21 H new ATOM 0 HB2 MET A 53 -15.125 -9.166 -1.348 1.00 0.27 H new ATOM 0 HB3 MET A 53 -14.070 -8.198 -2.358 1.00 0.27 H new ATOM 0 HG2 MET A 53 -12.172 -9.728 -1.795 1.00 0.35 H new ATOM 0 HG3 MET A 53 -13.269 -10.713 -0.850 1.00 0.35 H new ATOM 0 HE1 MET A 53 -15.617 -12.339 -3.430 1.00 1.58 H new ATOM 0 HE2 MET A 53 -15.333 -11.867 -1.738 1.00 1.58 H new ATOM 0 HE3 MET A 53 -16.015 -10.692 -2.887 1.00 1.58 H new ATOM 282 N GLU A 54 -12.068 -6.404 -1.057 1.00 0.14 N ATOM 283 CA GLU A 54 -10.743 -5.913 -1.357 1.00 0.12 C ATOM 284 C GLU A 54 -10.272 -4.978 -0.283 1.00 0.09 C ATOM 285 O GLU A 54 -9.086 -4.725 -0.162 1.00 0.08 O ATOM 286 CB GLU A 54 -10.740 -5.195 -2.696 1.00 0.12 C ATOM 287 CG GLU A 54 -11.170 -6.067 -3.850 1.00 0.16 C ATOM 288 CD GLU A 54 -11.034 -5.374 -5.175 1.00 0.19 C ATOM 289 OE1 GLU A 54 -11.922 -4.579 -5.533 1.00 0.26 O ATOM 290 OE2 GLU A 54 -10.038 -5.618 -5.892 1.00 0.19 O ATOM 0 H GLU A 54 -12.828 -5.807 -1.383 1.00 0.14 H new ATOM 0 HA GLU A 54 -10.065 -6.765 -1.405 1.00 0.12 H new ATOM 0 HB2 GLU A 54 -11.403 -4.332 -2.637 1.00 0.12 H new ATOM 0 HB3 GLU A 54 -9.738 -4.815 -2.893 1.00 0.12 H new ATOM 0 HG2 GLU A 54 -10.571 -6.977 -3.856 1.00 0.16 H new ATOM 0 HG3 GLU A 54 -12.207 -6.369 -3.706 1.00 0.16 H new ATOM 297 N ARG A 55 -11.212 -4.486 0.502 1.00 0.09 N ATOM 298 CA ARG A 55 -10.926 -3.571 1.570 1.00 0.08 C ATOM 299 C ARG A 55 -10.108 -4.208 2.669 1.00 0.08 C ATOM 300 O ARG A 55 -10.552 -5.097 3.410 1.00 0.10 O ATOM 301 CB ARG A 55 -12.191 -2.867 2.073 1.00 0.10 C ATOM 302 CG ARG A 55 -12.075 -2.216 3.419 1.00 0.16 C ATOM 303 CD ARG A 55 -13.442 -1.876 3.971 1.00 0.29 C ATOM 304 NE ARG A 55 -13.345 -1.150 5.243 1.00 0.45 N ATOM 305 CZ ARG A 55 -13.592 -1.673 6.438 1.00 0.81 C ATOM 306 NH1 ARG A 55 -14.009 -2.929 6.551 1.00 1.29 N ATOM 307 NH2 ARG A 55 -13.441 -0.924 7.507 1.00 0.89 N ATOM 0 H ARG A 55 -12.201 -4.717 0.408 1.00 0.09 H new ATOM 0 HA ARG A 55 -10.292 -2.784 1.161 1.00 0.08 H new ATOM 0 HB2 ARG A 55 -12.477 -2.108 1.345 1.00 0.10 H new ATOM 0 HB3 ARG A 55 -13.001 -3.595 2.109 1.00 0.10 H new ATOM 0 HG2 ARG A 55 -11.556 -2.883 4.107 1.00 0.16 H new ATOM 0 HG3 ARG A 55 -11.474 -1.310 3.339 1.00 0.16 H new ATOM 0 HD2 ARG A 55 -13.987 -1.271 3.247 1.00 0.29 H new ATOM 0 HD3 ARG A 55 -14.014 -2.792 4.117 1.00 0.29 H new ATOM 0 HE ARG A 55 -13.067 -0.169 5.206 1.00 0.45 H new ATOM 0 HH11 ARG A 55 -14.142 -3.499 5.716 1.00 1.29 H new ATOM 0 HH12 ARG A 55 -14.196 -3.323 7.473 1.00 1.29 H new ATOM 0 HH21 ARG A 55 -13.138 0.045 7.412 1.00 0.89 H new ATOM 0 HH22 ARG A 55 -13.627 -1.312 8.432 1.00 0.89 H new ATOM 321 N LEU A 56 -8.906 -3.803 2.665 1.00 0.08 N ATOM 322 CA LEU A 56 -7.887 -4.165 3.589 1.00 0.09 C ATOM 323 C LEU A 56 -7.361 -2.869 4.197 1.00 0.10 C ATOM 324 O LEU A 56 -7.592 -1.792 3.648 1.00 0.11 O ATOM 325 CB LEU A 56 -6.797 -4.928 2.785 1.00 0.11 C ATOM 326 CG LEU A 56 -5.504 -5.369 3.485 1.00 0.10 C ATOM 327 CD1 LEU A 56 -4.909 -6.502 2.713 1.00 0.11 C ATOM 328 CD2 LEU A 56 -4.480 -4.243 3.496 1.00 0.14 C ATOM 0 H LEU A 56 -8.567 -3.151 1.957 1.00 0.08 H new ATOM 0 HA LEU A 56 -8.234 -4.810 4.397 1.00 0.09 H new ATOM 0 HB2 LEU A 56 -7.264 -5.822 2.371 1.00 0.11 H new ATOM 0 HB3 LEU A 56 -6.512 -4.297 1.943 1.00 0.11 H new ATOM 0 HG LEU A 56 -5.746 -5.654 4.509 1.00 0.10 H new ATOM 0 HD11 LEU A 56 -3.988 -6.828 3.197 1.00 0.11 H new ATOM 0 HD12 LEU A 56 -5.616 -7.331 2.681 1.00 0.11 H new ATOM 0 HD13 LEU A 56 -4.688 -6.174 1.697 1.00 0.11 H new ATOM 0 HD21 LEU A 56 -3.573 -4.581 3.998 1.00 0.14 H new ATOM 0 HD22 LEU A 56 -4.243 -3.957 2.471 1.00 0.14 H new ATOM 0 HD23 LEU A 56 -4.890 -3.384 4.027 1.00 0.14 H new ATOM 340 N VAL A 57 -6.701 -2.952 5.314 1.00 0.12 N ATOM 341 CA VAL A 57 -6.132 -1.784 5.916 1.00 0.14 C ATOM 342 C VAL A 57 -4.663 -2.000 6.290 1.00 0.16 C ATOM 343 O VAL A 57 -4.340 -2.705 7.256 1.00 0.21 O ATOM 344 CB VAL A 57 -6.989 -1.249 7.117 1.00 0.17 C ATOM 345 CG1 VAL A 57 -7.331 -2.339 8.118 1.00 0.17 C ATOM 346 CG2 VAL A 57 -6.302 -0.072 7.809 1.00 0.22 C ATOM 0 H VAL A 57 -6.543 -3.819 5.828 1.00 0.12 H new ATOM 0 HA VAL A 57 -6.152 -0.996 5.163 1.00 0.14 H new ATOM 0 HB VAL A 57 -7.930 -0.897 6.694 1.00 0.17 H new ATOM 0 HG11 VAL A 57 -7.924 -1.916 8.928 1.00 0.17 H new ATOM 0 HG12 VAL A 57 -7.902 -3.123 7.621 1.00 0.17 H new ATOM 0 HG13 VAL A 57 -6.412 -2.762 8.524 1.00 0.17 H new ATOM 0 HG21 VAL A 57 -6.921 0.275 8.636 1.00 0.22 H new ATOM 0 HG22 VAL A 57 -5.332 -0.390 8.190 1.00 0.22 H new ATOM 0 HG23 VAL A 57 -6.163 0.739 7.094 1.00 0.22 H new ATOM 356 N ALA A 58 -3.772 -1.418 5.511 1.00 0.15 N ATOM 357 CA ALA A 58 -2.349 -1.518 5.821 1.00 0.18 C ATOM 358 C ALA A 58 -1.986 -0.256 6.574 1.00 0.22 C ATOM 359 O ALA A 58 -2.385 0.813 6.164 1.00 0.23 O ATOM 360 CB ALA A 58 -1.485 -1.727 4.554 1.00 0.19 C ATOM 0 H ALA A 58 -3.996 -0.880 4.674 1.00 0.15 H new ATOM 0 HA ALA A 58 -2.146 -2.397 6.433 1.00 0.18 H new ATOM 0 HB1 ALA A 58 -0.435 -1.795 4.837 1.00 0.19 H new ATOM 0 HB2 ALA A 58 -1.787 -2.648 4.055 1.00 0.19 H new ATOM 0 HB3 ALA A 58 -1.624 -0.885 3.876 1.00 0.19 H new ATOM 366 N ASP A 59 -1.192 -0.413 7.633 1.00 0.29 N ATOM 367 CA ASP A 59 -0.920 0.564 8.713 1.00 0.37 C ATOM 368 C ASP A 59 -2.204 1.117 9.257 1.00 0.53 C ATOM 369 O ASP A 59 -2.681 0.681 10.316 1.00 1.24 O ATOM 370 CB ASP A 59 0.143 1.690 8.449 1.00 0.33 C ATOM 371 CG ASP A 59 0.132 2.419 7.137 1.00 0.29 C ATOM 372 OD1 ASP A 59 -0.763 3.276 6.937 1.00 0.36 O ATOM 373 OD2 ASP A 59 1.071 2.221 6.334 1.00 0.40 O ATOM 0 H ASP A 59 -0.681 -1.284 7.779 1.00 0.29 H new ATOM 0 HA ASP A 59 -0.409 -0.036 9.466 1.00 0.37 H new ATOM 0 HB2 ASP A 59 0.034 2.434 9.238 1.00 0.33 H new ATOM 0 HB3 ASP A 59 1.130 1.243 8.567 1.00 0.33 H new ATOM 378 N LYS A 60 -2.786 1.997 8.516 1.00 0.32 N ATOM 379 CA LYS A 60 -4.042 2.589 8.837 1.00 0.28 C ATOM 380 C LYS A 60 -4.663 3.261 7.593 1.00 0.21 C ATOM 381 O LYS A 60 -5.434 4.220 7.682 1.00 0.23 O ATOM 382 CB LYS A 60 -3.913 3.539 10.004 1.00 0.32 C ATOM 383 CG LYS A 60 -5.222 3.870 10.680 1.00 0.35 C ATOM 384 CD LYS A 60 -4.972 4.704 11.899 1.00 0.59 C ATOM 385 CE LYS A 60 -6.245 5.000 12.659 1.00 1.67 C ATOM 386 NZ LYS A 60 -5.978 5.758 13.897 1.00 2.54 N ATOM 0 H LYS A 60 -2.388 2.336 7.640 1.00 0.32 H new ATOM 0 HA LYS A 60 -4.727 1.801 9.150 1.00 0.28 H new ATOM 0 HB2 LYS A 60 -3.237 3.103 10.740 1.00 0.32 H new ATOM 0 HB3 LYS A 60 -3.453 4.464 9.656 1.00 0.32 H new ATOM 0 HG2 LYS A 60 -5.872 4.407 9.989 1.00 0.35 H new ATOM 0 HG3 LYS A 60 -5.740 2.952 10.957 1.00 0.35 H new ATOM 0 HD2 LYS A 60 -4.272 4.186 12.554 1.00 0.59 H new ATOM 0 HD3 LYS A 60 -4.500 5.641 11.605 1.00 0.59 H new ATOM 0 HE2 LYS A 60 -6.924 5.568 12.024 1.00 1.67 H new ATOM 0 HE3 LYS A 60 -6.747 4.065 12.906 1.00 1.67 H new ATOM 0 HZ1 LYS A 60 -6.874 5.942 14.391 1.00 2.54 H new ATOM 0 HZ2 LYS A 60 -5.350 5.205 14.514 1.00 2.54 H new ATOM 0 HZ3 LYS A 60 -5.522 6.662 13.659 1.00 2.54 H new ATOM 400 N LEU A 61 -4.320 2.752 6.448 1.00 0.17 N ATOM 401 CA LEU A 61 -4.857 3.216 5.200 1.00 0.13 C ATOM 402 C LEU A 61 -5.756 2.142 4.661 1.00 0.10 C ATOM 403 O LEU A 61 -5.383 0.963 4.667 1.00 0.10 O ATOM 404 CB LEU A 61 -3.749 3.476 4.212 1.00 0.16 C ATOM 405 CG LEU A 61 -2.664 4.455 4.639 1.00 0.19 C ATOM 406 CD1 LEU A 61 -1.589 4.516 3.578 1.00 0.19 C ATOM 407 CD2 LEU A 61 -3.250 5.839 4.882 1.00 0.23 C ATOM 0 H LEU A 61 -3.649 1.990 6.351 1.00 0.17 H new ATOM 0 HA LEU A 61 -5.404 4.146 5.356 1.00 0.13 H new ATOM 0 HB2 LEU A 61 -3.274 2.524 3.976 1.00 0.16 H new ATOM 0 HB3 LEU A 61 -4.196 3.846 3.289 1.00 0.16 H new ATOM 0 HG LEU A 61 -2.225 4.107 5.574 1.00 0.19 H new ATOM 0 HD11 LEU A 61 -0.813 5.217 3.886 1.00 0.19 H new ATOM 0 HD12 LEU A 61 -1.152 3.526 3.446 1.00 0.19 H new ATOM 0 HD13 LEU A 61 -2.026 4.848 2.636 1.00 0.19 H new ATOM 0 HD21 LEU A 61 -2.457 6.522 5.186 1.00 0.23 H new ATOM 0 HD22 LEU A 61 -3.712 6.205 3.965 1.00 0.23 H new ATOM 0 HD23 LEU A 61 -4.002 5.783 5.669 1.00 0.23 H new ATOM 419 N ILE A 62 -6.909 2.514 4.190 1.00 0.09 N ATOM 420 CA ILE A 62 -7.850 1.536 3.728 1.00 0.07 C ATOM 421 C ILE A 62 -7.711 1.425 2.223 1.00 0.06 C ATOM 422 O ILE A 62 -7.800 2.428 1.510 1.00 0.06 O ATOM 423 CB ILE A 62 -9.319 1.936 4.041 1.00 0.08 C ATOM 424 CG1 ILE A 62 -9.502 2.453 5.476 1.00 0.20 C ATOM 425 CG2 ILE A 62 -10.205 0.746 3.835 1.00 0.11 C ATOM 426 CD1 ILE A 62 -9.236 1.439 6.563 1.00 0.46 C ATOM 0 H ILE A 62 -7.220 3.482 4.115 1.00 0.09 H new ATOM 0 HA ILE A 62 -7.636 0.596 4.237 1.00 0.07 H new ATOM 0 HB ILE A 62 -9.585 2.748 3.365 1.00 0.08 H new ATOM 0 HG12 ILE A 62 -8.839 3.305 5.626 1.00 0.20 H new ATOM 0 HG13 ILE A 62 -10.522 2.820 5.586 1.00 0.20 H new ATOM 0 HG21 ILE A 62 -11.238 1.019 4.053 1.00 0.11 H new ATOM 0 HG22 ILE A 62 -10.129 0.410 2.801 1.00 0.11 H new ATOM 0 HG23 ILE A 62 -9.894 -0.059 4.501 1.00 0.11 H new ATOM 0 HD11 ILE A 62 -9.392 1.901 7.538 1.00 0.46 H new ATOM 0 HD12 ILE A 62 -9.917 0.595 6.448 1.00 0.46 H new ATOM 0 HD13 ILE A 62 -8.207 1.088 6.489 1.00 0.46 H new ATOM 438 N PHE A 63 -7.429 0.243 1.755 1.00 0.05 N ATOM 439 CA PHE A 63 -7.276 -0.014 0.351 1.00 0.05 C ATOM 440 C PHE A 63 -7.428 -1.426 -0.084 1.00 0.04 C ATOM 441 O PHE A 63 -7.558 -2.328 0.722 1.00 0.05 O ATOM 442 CB PHE A 63 -6.063 0.654 -0.265 1.00 0.07 C ATOM 443 CG PHE A 63 -4.784 0.491 0.474 1.00 0.09 C ATOM 444 CD1 PHE A 63 -4.318 -0.728 0.956 1.00 0.11 C ATOM 445 CD2 PHE A 63 -4.047 1.605 0.698 1.00 0.10 C ATOM 446 CE1 PHE A 63 -3.128 -0.775 1.640 1.00 0.14 C ATOM 447 CE2 PHE A 63 -2.886 1.552 1.365 1.00 0.12 C ATOM 448 CZ PHE A 63 -2.411 0.380 1.843 1.00 0.13 C ATOM 0 H PHE A 63 -7.297 -0.579 2.344 1.00 0.05 H new ATOM 0 HA PHE A 63 -8.156 0.478 -0.064 1.00 0.05 H new ATOM 0 HB2 PHE A 63 -5.930 0.262 -1.273 1.00 0.07 H new ATOM 0 HB3 PHE A 63 -6.270 1.720 -0.362 1.00 0.07 H new ATOM 0 HD1 PHE A 63 -4.888 -1.631 0.793 1.00 0.11 H new ATOM 0 HD2 PHE A 63 -4.403 2.556 0.331 1.00 0.10 H new ATOM 0 HE1 PHE A 63 -2.757 -1.716 2.017 1.00 0.14 H new ATOM 0 HE2 PHE A 63 -2.321 2.459 1.523 1.00 0.12 H new ATOM 0 HZ PHE A 63 -1.475 0.351 2.381 1.00 0.13 H new ATOM 458 N HIS A 64 -7.472 -1.573 -1.385 1.00 0.04 N ATOM 459 CA HIS A 64 -7.521 -2.839 -2.064 1.00 0.04 C ATOM 460 C HIS A 64 -6.224 -3.564 -1.774 1.00 0.06 C ATOM 461 O HIS A 64 -5.130 -3.017 -1.954 1.00 0.08 O ATOM 462 CB HIS A 64 -7.611 -2.600 -3.590 1.00 0.05 C ATOM 463 CG HIS A 64 -8.677 -1.646 -4.030 1.00 0.05 C ATOM 464 ND1 HIS A 64 -8.477 -0.265 -4.054 1.00 0.06 N ATOM 465 CD2 HIS A 64 -9.930 -1.909 -4.437 1.00 0.06 C ATOM 466 CE1 HIS A 64 -9.613 0.251 -4.478 1.00 0.06 C ATOM 467 NE2 HIS A 64 -10.525 -0.703 -4.722 1.00 0.07 N ATOM 0 H HIS A 64 -7.475 -0.778 -2.024 1.00 0.04 H new ATOM 0 HA HIS A 64 -8.384 -3.415 -1.730 1.00 0.04 H new ATOM 0 HB2 HIS A 64 -6.648 -2.228 -3.940 1.00 0.05 H new ATOM 0 HB3 HIS A 64 -7.780 -3.558 -4.081 1.00 0.05 H new ATOM 0 HD2 HIS A 64 -10.385 -2.885 -4.524 1.00 0.06 H new ATOM 0 HE1 HIS A 64 -9.788 1.308 -4.612 1.00 0.06 H new ATOM 0 HE2 HIS A 64 -11.478 -0.560 -5.055 1.00 0.07 H new ATOM 475 N ASN A 65 -6.364 -4.773 -1.306 1.00 0.06 N ATOM 476 CA ASN A 65 -5.272 -5.647 -0.968 1.00 0.07 C ATOM 477 C ASN A 65 -4.286 -5.815 -2.124 1.00 0.08 C ATOM 478 O ASN A 65 -3.082 -5.906 -1.919 1.00 0.10 O ATOM 479 CB ASN A 65 -5.827 -7.027 -0.539 1.00 0.09 C ATOM 480 CG ASN A 65 -6.609 -7.795 -1.626 1.00 0.15 C ATOM 481 OD1 ASN A 65 -7.259 -7.209 -2.495 1.00 1.06 O ATOM 482 ND2 ASN A 65 -6.543 -9.099 -1.581 1.00 1.07 N ATOM 0 H ASN A 65 -7.278 -5.195 -1.143 1.00 0.06 H new ATOM 0 HA ASN A 65 -4.726 -5.191 -0.142 1.00 0.07 H new ATOM 0 HB2 ASN A 65 -4.994 -7.647 -0.208 1.00 0.09 H new ATOM 0 HB3 ASN A 65 -6.480 -6.885 0.322 1.00 0.09 H new ATOM 0 HD21 ASN A 65 -7.037 -9.659 -2.276 1.00 1.07 H new ATOM 0 HD22 ASN A 65 -5.998 -9.557 -0.851 1.00 1.07 H new ATOM 489 N SER A 66 -4.820 -5.887 -3.302 1.00 0.09 N ATOM 490 CA SER A 66 -4.084 -6.079 -4.503 1.00 0.12 C ATOM 491 C SER A 66 -3.341 -4.835 -5.065 1.00 0.11 C ATOM 492 O SER A 66 -2.417 -4.997 -5.873 1.00 0.15 O ATOM 493 CB SER A 66 -5.016 -6.689 -5.535 1.00 0.16 C ATOM 494 OG SER A 66 -6.248 -5.963 -5.600 1.00 0.17 O ATOM 0 H SER A 66 -5.825 -5.810 -3.455 1.00 0.09 H new ATOM 0 HA SER A 66 -3.262 -6.751 -4.256 1.00 0.12 H new ATOM 0 HB2 SER A 66 -4.535 -6.686 -6.513 1.00 0.16 H new ATOM 0 HB3 SER A 66 -5.215 -7.730 -5.281 1.00 0.16 H new ATOM 0 HG SER A 66 -6.833 -6.371 -6.272 1.00 0.17 H new ATOM 500 N CYS A 67 -3.678 -3.622 -4.629 1.00 0.08 N ATOM 501 CA CYS A 67 -3.194 -2.455 -5.379 1.00 0.09 C ATOM 502 C CYS A 67 -1.902 -1.827 -4.890 1.00 0.10 C ATOM 503 O CYS A 67 -1.262 -1.080 -5.645 1.00 0.20 O ATOM 504 CB CYS A 67 -4.273 -1.385 -5.537 1.00 0.09 C ATOM 505 SG CYS A 67 -4.962 -0.786 -4.015 1.00 0.07 S ATOM 0 H CYS A 67 -4.251 -3.422 -3.809 1.00 0.08 H new ATOM 0 HA CYS A 67 -2.948 -2.882 -6.351 1.00 0.09 H new ATOM 0 HB2 CYS A 67 -3.851 -0.542 -6.084 1.00 0.09 H new ATOM 0 HB3 CYS A 67 -5.079 -1.790 -6.149 1.00 0.09 H new ATOM 510 N PHE A 68 -1.497 -2.073 -3.668 1.00 0.09 N ATOM 511 CA PHE A 68 -0.326 -1.390 -3.203 1.00 0.09 C ATOM 512 C PHE A 68 0.948 -2.097 -3.584 1.00 0.07 C ATOM 513 O PHE A 68 1.360 -3.073 -2.963 1.00 0.07 O ATOM 514 CB PHE A 68 -0.363 -0.997 -1.714 1.00 0.10 C ATOM 515 CG PHE A 68 -0.625 -2.066 -0.693 1.00 0.09 C ATOM 516 CD1 PHE A 68 -1.826 -2.755 -0.645 1.00 0.10 C ATOM 517 CD2 PHE A 68 0.337 -2.342 0.256 1.00 0.10 C ATOM 518 CE1 PHE A 68 -2.052 -3.708 0.338 1.00 0.11 C ATOM 519 CE2 PHE A 68 0.117 -3.278 1.234 1.00 0.12 C ATOM 520 CZ PHE A 68 -1.071 -3.960 1.278 1.00 0.10 C ATOM 0 H PHE A 68 -1.940 -2.711 -3.007 1.00 0.09 H new ATOM 0 HA PHE A 68 -0.333 -0.440 -3.738 1.00 0.09 H new ATOM 0 HB2 PHE A 68 0.593 -0.534 -1.470 1.00 0.10 H new ATOM 0 HB3 PHE A 68 -1.128 -0.230 -1.593 1.00 0.10 H new ATOM 0 HD1 PHE A 68 -2.592 -2.549 -1.378 1.00 0.10 H new ATOM 0 HD2 PHE A 68 1.278 -1.813 0.229 1.00 0.10 H new ATOM 0 HE1 PHE A 68 -2.987 -4.248 0.368 1.00 0.11 H new ATOM 0 HE2 PHE A 68 0.881 -3.478 1.971 1.00 0.12 H new ATOM 0 HZ PHE A 68 -1.241 -4.696 2.049 1.00 0.10 H new ATOM 530 N CYS A 69 1.511 -1.637 -4.646 1.00 0.07 N ATOM 531 CA CYS A 69 2.762 -2.083 -5.136 1.00 0.07 C ATOM 532 C CYS A 69 3.736 -0.939 -4.960 1.00 0.06 C ATOM 533 O CYS A 69 3.317 0.168 -4.596 1.00 0.06 O ATOM 534 CB CYS A 69 2.654 -2.474 -6.613 1.00 0.09 C ATOM 535 SG CYS A 69 1.361 -3.700 -6.959 1.00 0.12 S ATOM 0 H CYS A 69 1.090 -0.907 -5.221 1.00 0.07 H new ATOM 0 HA CYS A 69 3.098 -2.966 -4.593 1.00 0.07 H new ATOM 0 HB2 CYS A 69 2.458 -1.578 -7.202 1.00 0.09 H new ATOM 0 HB3 CYS A 69 3.614 -2.870 -6.945 1.00 0.09 H new ATOM 0 HG CYS A 69 1.344 -3.966 -8.231 1.00 0.12 H new ATOM 541 N CYS A 70 5.010 -1.190 -5.157 1.00 0.05 N ATOM 542 CA CYS A 70 5.989 -0.138 -5.045 1.00 0.05 C ATOM 543 C CYS A 70 5.732 0.924 -6.098 1.00 0.06 C ATOM 544 O CYS A 70 5.300 0.639 -7.216 1.00 0.08 O ATOM 545 CB CYS A 70 7.413 -0.703 -5.087 1.00 0.05 C ATOM 546 SG CYS A 70 8.767 0.504 -5.213 1.00 0.06 S ATOM 0 H CYS A 70 5.389 -2.107 -5.394 1.00 0.05 H new ATOM 0 HA CYS A 70 5.891 0.347 -4.074 1.00 0.05 H new ATOM 0 HB2 CYS A 70 7.570 -1.298 -4.187 1.00 0.05 H new ATOM 0 HB3 CYS A 70 7.484 -1.384 -5.935 1.00 0.05 H new ATOM 551 N LYS A 71 5.923 2.142 -5.698 1.00 0.09 N ATOM 552 CA LYS A 71 5.614 3.268 -6.523 1.00 0.11 C ATOM 553 C LYS A 71 6.750 3.544 -7.496 1.00 0.12 C ATOM 554 O LYS A 71 6.568 4.222 -8.502 1.00 0.16 O ATOM 555 CB LYS A 71 5.380 4.496 -5.651 1.00 0.14 C ATOM 556 CG LYS A 71 4.419 5.452 -6.286 1.00 0.17 C ATOM 557 CD LYS A 71 3.029 4.825 -6.303 1.00 0.30 C ATOM 558 CE LYS A 71 2.232 5.280 -7.491 1.00 0.55 C ATOM 559 NZ LYS A 71 1.944 6.730 -7.466 1.00 1.33 N ATOM 0 H LYS A 71 6.301 2.385 -4.782 1.00 0.09 H new ATOM 0 HA LYS A 71 4.711 3.045 -7.091 1.00 0.11 H new ATOM 0 HB2 LYS A 71 4.995 4.185 -4.680 1.00 0.14 H new ATOM 0 HB3 LYS A 71 6.329 5.000 -5.471 1.00 0.14 H new ATOM 0 HG2 LYS A 71 4.401 6.391 -5.732 1.00 0.17 H new ATOM 0 HG3 LYS A 71 4.738 5.687 -7.301 1.00 0.17 H new ATOM 0 HD2 LYS A 71 3.119 3.739 -6.319 1.00 0.30 H new ATOM 0 HD3 LYS A 71 2.500 5.087 -5.387 1.00 0.30 H new ATOM 0 HE2 LYS A 71 2.778 5.038 -8.403 1.00 0.55 H new ATOM 0 HE3 LYS A 71 1.293 4.728 -7.526 1.00 0.55 H new ATOM 0 HZ1 LYS A 71 1.392 6.989 -8.309 1.00 1.33 H new ATOM 0 HZ2 LYS A 71 1.399 6.961 -6.611 1.00 1.33 H new ATOM 0 HZ3 LYS A 71 2.838 7.261 -7.461 1.00 1.33 H new ATOM 573 N HIS A 72 7.915 3.011 -7.199 1.00 0.11 N ATOM 574 CA HIS A 72 9.067 3.246 -8.039 1.00 0.12 C ATOM 575 C HIS A 72 9.245 2.069 -9.013 1.00 0.11 C ATOM 576 O HIS A 72 9.722 2.238 -10.140 1.00 0.13 O ATOM 577 CB HIS A 72 10.304 3.452 -7.165 1.00 0.13 C ATOM 578 CG HIS A 72 11.452 4.163 -7.836 1.00 0.18 C ATOM 579 ND1 HIS A 72 11.678 5.500 -7.609 1.00 0.24 N ATOM 580 CD2 HIS A 72 12.429 3.683 -8.644 1.00 0.20 C ATOM 581 CE1 HIS A 72 12.788 5.798 -8.268 1.00 0.27 C ATOM 582 NE2 HIS A 72 13.275 4.731 -8.910 1.00 0.26 N ATOM 0 H HIS A 72 8.088 2.417 -6.388 1.00 0.11 H new ATOM 0 HA HIS A 72 8.921 4.149 -8.631 1.00 0.12 H new ATOM 0 HB2 HIS A 72 10.014 4.018 -6.280 1.00 0.13 H new ATOM 0 HB3 HIS A 72 10.652 2.478 -6.820 1.00 0.13 H new ATOM 0 HD2 HIS A 72 12.524 2.671 -9.008 1.00 0.20 H new ATOM 0 HE1 HIS A 72 13.242 6.778 -8.285 1.00 0.27 H new ATOM 0 HE2 HIS A 72 14.115 4.701 -9.488 1.00 0.26 H new ATOM 590 N CYS A 73 8.831 0.885 -8.582 1.00 0.09 N ATOM 591 CA CYS A 73 8.876 -0.276 -9.398 1.00 0.09 C ATOM 592 C CYS A 73 7.607 -1.061 -9.096 1.00 0.08 C ATOM 593 O CYS A 73 7.249 -1.147 -7.943 1.00 0.07 O ATOM 594 CB CYS A 73 10.126 -1.098 -9.063 1.00 0.10 C ATOM 595 SG CYS A 73 10.131 -2.029 -7.496 1.00 0.08 S ATOM 0 H CYS A 73 8.456 0.723 -7.647 1.00 0.09 H new ATOM 0 HA CYS A 73 8.929 -0.026 -10.458 1.00 0.09 H new ATOM 0 HB2 CYS A 73 10.289 -1.807 -9.875 1.00 0.10 H new ATOM 0 HB3 CYS A 73 10.980 -0.421 -9.054 1.00 0.10 H new ATOM 600 N HIS A 74 6.924 -1.629 -10.076 1.00 0.10 N ATOM 601 CA HIS A 74 5.648 -2.361 -9.800 1.00 0.10 C ATOM 602 C HIS A 74 5.871 -3.744 -9.170 1.00 0.10 C ATOM 603 O HIS A 74 5.390 -4.767 -9.640 1.00 0.13 O ATOM 604 CB HIS A 74 4.693 -2.413 -11.017 1.00 0.13 C ATOM 605 CG HIS A 74 5.267 -2.965 -12.287 1.00 1.21 C ATOM 606 ND1 HIS A 74 5.685 -2.168 -13.319 1.00 1.81 N ATOM 607 CD2 HIS A 74 5.471 -4.236 -12.696 1.00 2.26 C ATOM 608 CE1 HIS A 74 6.125 -2.914 -14.300 1.00 2.72 C ATOM 609 NE2 HIS A 74 6.007 -4.173 -13.950 1.00 3.02 N ATOM 0 H HIS A 74 7.204 -1.612 -11.057 1.00 0.10 H new ATOM 0 HA HIS A 74 5.136 -1.763 -9.046 1.00 0.10 H new ATOM 0 HB2 HIS A 74 3.824 -3.012 -10.745 1.00 0.13 H new ATOM 0 HB3 HIS A 74 4.334 -1.403 -11.214 1.00 0.13 H new ATOM 0 HD2 HIS A 74 5.251 -5.133 -12.136 1.00 2.26 H new ATOM 0 HE1 HIS A 74 6.519 -2.554 -15.239 1.00 2.72 H new ATOM 0 HE2 HIS A 74 6.273 -4.975 -14.522 1.00 3.02 H new ATOM 618 N THR A 75 6.609 -3.720 -8.114 1.00 0.10 N ATOM 619 CA THR A 75 6.910 -4.841 -7.297 1.00 0.10 C ATOM 620 C THR A 75 5.721 -5.169 -6.411 1.00 0.10 C ATOM 621 O THR A 75 5.158 -4.273 -5.743 1.00 0.10 O ATOM 622 CB THR A 75 8.196 -4.541 -6.478 1.00 0.10 C ATOM 623 OG1 THR A 75 9.368 -4.876 -7.224 1.00 0.11 O ATOM 624 CG2 THR A 75 8.224 -5.152 -5.089 1.00 0.10 C ATOM 0 H THR A 75 7.045 -2.861 -7.778 1.00 0.10 H new ATOM 0 HA THR A 75 7.102 -5.721 -7.911 1.00 0.10 H new ATOM 0 HB THR A 75 8.182 -3.465 -6.304 1.00 0.10 H new ATOM 0 HG1 THR A 75 10.001 -4.128 -7.192 1.00 0.11 H new ATOM 0 HG21 THR A 75 9.159 -4.889 -4.594 1.00 0.10 H new ATOM 0 HG22 THR A 75 7.385 -4.770 -4.507 1.00 0.10 H new ATOM 0 HG23 THR A 75 8.148 -6.237 -5.167 1.00 0.10 H new ATOM 632 N LYS A 76 5.337 -6.435 -6.418 1.00 0.11 N ATOM 633 CA LYS A 76 4.191 -6.901 -5.684 1.00 0.11 C ATOM 634 C LYS A 76 4.542 -7.047 -4.215 1.00 0.11 C ATOM 635 O LYS A 76 4.907 -8.121 -3.722 1.00 0.16 O ATOM 636 CB LYS A 76 3.705 -8.221 -6.228 1.00 0.13 C ATOM 637 CG LYS A 76 2.320 -8.590 -5.755 1.00 0.86 C ATOM 638 CD LYS A 76 1.269 -7.671 -6.360 1.00 1.59 C ATOM 639 CE LYS A 76 -0.118 -8.131 -5.993 1.00 2.07 C ATOM 640 NZ LYS A 76 -1.174 -7.358 -6.677 1.00 2.61 N ATOM 0 H LYS A 76 5.820 -7.166 -6.939 1.00 0.11 H new ATOM 0 HA LYS A 76 3.392 -6.168 -5.794 1.00 0.11 H new ATOM 0 HB2 LYS A 76 3.710 -8.181 -7.317 1.00 0.13 H new ATOM 0 HB3 LYS A 76 4.402 -9.006 -5.934 1.00 0.13 H new ATOM 0 HG2 LYS A 76 2.103 -9.623 -6.027 1.00 0.86 H new ATOM 0 HG3 LYS A 76 2.276 -8.530 -4.668 1.00 0.86 H new ATOM 0 HD2 LYS A 76 1.424 -6.651 -6.007 1.00 1.59 H new ATOM 0 HD3 LYS A 76 1.376 -7.653 -7.445 1.00 1.59 H new ATOM 0 HE2 LYS A 76 -0.225 -9.186 -6.245 1.00 2.07 H new ATOM 0 HE3 LYS A 76 -0.251 -8.045 -4.915 1.00 2.07 H new ATOM 0 HZ1 LYS A 76 -2.020 -7.952 -6.791 1.00 2.61 H new ATOM 0 HZ2 LYS A 76 -1.413 -6.520 -6.110 1.00 2.61 H new ATOM 0 HZ3 LYS A 76 -0.833 -7.057 -7.613 1.00 2.61 H new ATOM 654 N LEU A 77 4.458 -5.968 -3.553 1.00 0.07 N ATOM 655 CA LEU A 77 4.751 -5.881 -2.150 1.00 0.06 C ATOM 656 C LEU A 77 3.510 -5.910 -1.320 1.00 0.06 C ATOM 657 O LEU A 77 3.570 -5.902 -0.091 1.00 0.07 O ATOM 658 CB LEU A 77 5.634 -4.670 -1.884 1.00 0.05 C ATOM 659 CG LEU A 77 5.087 -3.286 -2.292 1.00 0.04 C ATOM 660 CD1 LEU A 77 4.046 -2.728 -1.352 1.00 0.05 C ATOM 661 CD2 LEU A 77 6.205 -2.356 -2.354 1.00 0.04 C ATOM 0 H LEU A 77 4.176 -5.080 -3.968 1.00 0.07 H new ATOM 0 HA LEU A 77 5.313 -6.764 -1.846 1.00 0.06 H new ATOM 0 HB2 LEU A 77 5.855 -4.643 -0.817 1.00 0.05 H new ATOM 0 HB3 LEU A 77 6.581 -4.824 -2.402 1.00 0.05 H new ATOM 0 HG LEU A 77 4.593 -3.413 -3.255 1.00 0.04 H new ATOM 0 HD11 LEU A 77 3.715 -1.754 -1.712 1.00 0.05 H new ATOM 0 HD12 LEU A 77 3.194 -3.407 -1.308 1.00 0.05 H new ATOM 0 HD13 LEU A 77 4.476 -2.620 -0.356 1.00 0.05 H new ATOM 0 HD21 LEU A 77 5.842 -1.369 -2.641 1.00 0.04 H new ATOM 0 HD22 LEU A 77 6.683 -2.296 -1.376 1.00 0.04 H new ATOM 0 HD23 LEU A 77 6.928 -2.705 -3.091 1.00 0.04 H new ATOM 673 N SER A 78 2.387 -5.951 -2.000 1.00 0.06 N ATOM 674 CA SER A 78 1.120 -5.974 -1.367 1.00 0.07 C ATOM 675 C SER A 78 1.056 -7.156 -0.409 1.00 0.07 C ATOM 676 O SER A 78 1.472 -8.273 -0.771 1.00 0.08 O ATOM 677 CB SER A 78 0.099 -6.176 -2.450 1.00 0.07 C ATOM 678 OG SER A 78 0.487 -5.480 -3.636 1.00 0.08 O ATOM 0 H SER A 78 2.344 -5.969 -3.019 1.00 0.06 H new ATOM 0 HA SER A 78 0.942 -5.053 -0.812 1.00 0.07 H new ATOM 0 HB2 SER A 78 -0.009 -7.239 -2.663 1.00 0.07 H new ATOM 0 HB3 SER A 78 -0.874 -5.819 -2.113 1.00 0.07 H new ATOM 0 HG SER A 78 0.535 -4.519 -3.450 1.00 0.08 H new ATOM 684 N LEU A 79 0.523 -6.883 0.767 1.00 0.08 N ATOM 685 CA LEU A 79 0.351 -7.809 1.884 1.00 0.09 C ATOM 686 C LEU A 79 1.313 -9.010 1.905 1.00 0.13 C ATOM 687 O LEU A 79 0.948 -10.147 1.581 1.00 0.18 O ATOM 688 CB LEU A 79 -1.106 -8.183 2.073 1.00 0.10 C ATOM 689 CG LEU A 79 -1.664 -7.946 3.483 1.00 0.11 C ATOM 690 CD1 LEU A 79 -0.972 -8.831 4.470 1.00 0.11 C ATOM 691 CD2 LEU A 79 -1.530 -6.470 3.897 1.00 0.14 C ATOM 0 H LEU A 79 0.174 -5.950 0.987 1.00 0.08 H new ATOM 0 HA LEU A 79 0.659 -7.253 2.769 1.00 0.09 H new ATOM 0 HB2 LEU A 79 -1.706 -7.615 1.362 1.00 0.10 H new ATOM 0 HB3 LEU A 79 -1.229 -9.237 1.823 1.00 0.10 H new ATOM 0 HG LEU A 79 -2.725 -8.193 3.471 1.00 0.11 H new ATOM 0 HD11 LEU A 79 -1.378 -8.652 5.466 1.00 0.11 H new ATOM 0 HD12 LEU A 79 -1.129 -9.874 4.196 1.00 0.11 H new ATOM 0 HD13 LEU A 79 0.096 -8.612 4.469 1.00 0.11 H new ATOM 0 HD21 LEU A 79 -1.934 -6.335 4.900 1.00 0.14 H new ATOM 0 HD22 LEU A 79 -0.478 -6.184 3.888 1.00 0.14 H new ATOM 0 HD23 LEU A 79 -2.082 -5.844 3.196 1.00 0.14 H new ATOM 703 N GLY A 80 2.535 -8.719 2.246 1.00 0.19 N ATOM 704 CA GLY A 80 3.554 -9.715 2.369 1.00 0.24 C ATOM 705 C GLY A 80 4.783 -9.073 2.912 1.00 0.24 C ATOM 706 O GLY A 80 5.016 -9.085 4.123 1.00 0.29 O ATOM 0 H GLY A 80 2.853 -7.771 2.448 1.00 0.19 H new ATOM 0 HA2 GLY A 80 3.222 -10.516 3.030 1.00 0.24 H new ATOM 0 HA3 GLY A 80 3.760 -10.167 1.399 1.00 0.24 H new ATOM 710 N SER A 81 5.518 -8.435 2.054 1.00 0.20 N ATOM 711 CA SER A 81 6.696 -7.712 2.466 1.00 0.19 C ATOM 712 C SER A 81 6.678 -6.342 1.818 1.00 0.13 C ATOM 713 O SER A 81 6.912 -6.219 0.612 1.00 0.13 O ATOM 714 CB SER A 81 7.955 -8.509 2.099 1.00 0.24 C ATOM 715 OG SER A 81 7.943 -8.904 0.725 1.00 0.26 O ATOM 0 H SER A 81 5.326 -8.397 1.053 1.00 0.20 H new ATOM 0 HA SER A 81 6.705 -7.579 3.548 1.00 0.19 H new ATOM 0 HB2 SER A 81 8.840 -7.905 2.297 1.00 0.24 H new ATOM 0 HB3 SER A 81 8.025 -9.393 2.732 1.00 0.24 H new ATOM 0 HG SER A 81 7.583 -8.175 0.178 1.00 0.26 H new ATOM 721 N TYR A 82 6.407 -5.324 2.601 1.00 0.10 N ATOM 722 CA TYR A 82 6.233 -4.005 2.070 1.00 0.06 C ATOM 723 C TYR A 82 6.800 -2.939 2.994 1.00 0.09 C ATOM 724 O TYR A 82 7.163 -3.215 4.141 1.00 0.11 O ATOM 725 CB TYR A 82 4.729 -3.746 1.780 1.00 0.06 C ATOM 726 CG TYR A 82 3.782 -3.829 2.975 1.00 0.08 C ATOM 727 CD1 TYR A 82 3.802 -2.861 3.962 1.00 0.17 C ATOM 728 CD2 TYR A 82 2.850 -4.862 3.096 1.00 0.12 C ATOM 729 CE1 TYR A 82 2.950 -2.911 5.030 1.00 0.18 C ATOM 730 CE2 TYR A 82 1.994 -4.915 4.166 1.00 0.13 C ATOM 731 CZ TYR A 82 2.048 -3.946 5.130 1.00 0.15 C ATOM 732 OH TYR A 82 1.183 -4.004 6.194 1.00 0.15 O ATOM 0 H TYR A 82 6.303 -5.392 3.613 1.00 0.10 H new ATOM 0 HA TYR A 82 6.792 -3.943 1.136 1.00 0.06 H new ATOM 0 HB2 TYR A 82 4.633 -2.755 1.336 1.00 0.06 H new ATOM 0 HB3 TYR A 82 4.397 -4.465 1.031 1.00 0.06 H new ATOM 0 HD1 TYR A 82 4.507 -2.046 3.888 1.00 0.17 H new ATOM 0 HD2 TYR A 82 2.803 -5.629 2.337 1.00 0.12 H new ATOM 0 HE1 TYR A 82 2.984 -2.144 5.790 1.00 0.18 H new ATOM 0 HE2 TYR A 82 1.279 -5.720 4.247 1.00 0.13 H new ATOM 0 HH TYR A 82 0.614 -4.797 6.110 1.00 0.15 H new ATOM 742 N ALA A 83 6.921 -1.754 2.463 1.00 0.11 N ATOM 743 CA ALA A 83 7.301 -0.588 3.198 1.00 0.15 C ATOM 744 C ALA A 83 6.361 0.517 2.768 1.00 0.11 C ATOM 745 O ALA A 83 6.293 0.857 1.601 1.00 0.13 O ATOM 746 CB ALA A 83 8.738 -0.211 2.882 1.00 0.21 C ATOM 0 H ALA A 83 6.751 -1.571 1.474 1.00 0.11 H new ATOM 0 HA ALA A 83 7.238 -0.762 4.272 1.00 0.15 H new ATOM 0 HB1 ALA A 83 9.014 0.678 3.449 1.00 0.21 H new ATOM 0 HB2 ALA A 83 9.398 -1.034 3.155 1.00 0.21 H new ATOM 0 HB3 ALA A 83 8.834 -0.006 1.816 1.00 0.21 H new ATOM 752 N ALA A 84 5.619 1.056 3.659 1.00 0.13 N ATOM 753 CA ALA A 84 4.685 2.060 3.254 1.00 0.15 C ATOM 754 C ALA A 84 5.007 3.370 3.888 1.00 0.18 C ATOM 755 O ALA A 84 5.208 3.447 5.109 1.00 0.22 O ATOM 756 CB ALA A 84 3.260 1.634 3.565 1.00 0.20 C ATOM 0 H ALA A 84 5.630 0.833 4.654 1.00 0.13 H new ATOM 0 HA ALA A 84 4.766 2.183 2.174 1.00 0.15 H new ATOM 0 HB1 ALA A 84 2.569 2.415 3.247 1.00 0.20 H new ATOM 0 HB2 ALA A 84 3.032 0.710 3.034 1.00 0.20 H new ATOM 0 HB3 ALA A 84 3.155 1.471 4.638 1.00 0.20 H new ATOM 762 N LEU A 85 5.064 4.390 3.092 1.00 0.21 N ATOM 763 CA LEU A 85 5.299 5.696 3.577 1.00 0.26 C ATOM 764 C LEU A 85 4.082 6.496 3.279 1.00 0.24 C ATOM 765 O LEU A 85 3.321 6.145 2.381 1.00 0.22 O ATOM 766 CB LEU A 85 6.520 6.339 2.901 1.00 0.33 C ATOM 767 CG LEU A 85 6.865 7.738 3.405 1.00 0.43 C ATOM 768 CD1 LEU A 85 7.523 7.687 4.740 1.00 0.53 C ATOM 769 CD2 LEU A 85 7.690 8.532 2.435 1.00 0.65 C ATOM 0 H LEU A 85 4.947 4.331 2.081 1.00 0.21 H new ATOM 0 HA LEU A 85 5.506 5.661 4.647 1.00 0.26 H new ATOM 0 HB2 LEU A 85 7.384 5.691 3.049 1.00 0.33 H new ATOM 0 HB3 LEU A 85 6.340 6.389 1.827 1.00 0.33 H new ATOM 0 HG LEU A 85 5.914 8.262 3.504 1.00 0.43 H new ATOM 0 HD11 LEU A 85 7.755 8.700 5.070 1.00 0.53 H new ATOM 0 HD12 LEU A 85 6.852 7.216 5.459 1.00 0.53 H new ATOM 0 HD13 LEU A 85 8.444 7.108 4.670 1.00 0.53 H new ATOM 0 HD21 LEU A 85 7.899 9.516 2.855 1.00 0.65 H new ATOM 0 HD22 LEU A 85 8.629 8.012 2.244 1.00 0.65 H new ATOM 0 HD23 LEU A 85 7.142 8.646 1.500 1.00 0.65 H new ATOM 781 N HIS A 86 3.853 7.511 4.075 1.00 0.28 N ATOM 782 CA HIS A 86 2.789 8.454 3.822 1.00 0.27 C ATOM 783 C HIS A 86 2.840 8.927 2.365 1.00 0.28 C ATOM 784 O HIS A 86 3.821 9.511 1.922 1.00 0.34 O ATOM 785 CB HIS A 86 2.873 9.659 4.822 1.00 0.33 C ATOM 786 CG HIS A 86 4.263 10.275 5.012 1.00 0.41 C ATOM 787 ND1 HIS A 86 5.137 10.828 4.133 1.00 0.49 N flip ATOM 788 CD2 HIS A 86 4.888 10.351 6.232 1.00 0.45 C flip ATOM 789 CE1 HIS A 86 6.239 11.215 4.827 1.00 0.56 C flip ATOM 790 NE2 HIS A 86 6.072 10.915 6.085 1.00 0.54 N flip ATOM 0 H HIS A 86 4.397 7.708 4.915 1.00 0.28 H new ATOM 0 HA HIS A 86 1.830 7.961 3.982 1.00 0.27 H new ATOM 0 HB2 HIS A 86 2.195 10.440 4.478 1.00 0.33 H new ATOM 0 HB3 HIS A 86 2.509 9.326 5.794 1.00 0.33 H new ATOM 0 HD1 HIS A 86 4.992 10.934 3.129 1.00 0.49 H new ATOM 0 HD2 HIS A 86 4.475 10.003 7.167 1.00 0.45 H new ATOM 0 HE1 HIS A 86 7.111 11.693 4.406 1.00 0.56 H new ATOM 799 N GLY A 87 1.807 8.655 1.634 1.00 0.26 N ATOM 800 CA GLY A 87 1.774 9.057 0.262 1.00 0.32 C ATOM 801 C GLY A 87 2.158 7.955 -0.723 1.00 0.26 C ATOM 802 O GLY A 87 1.445 7.761 -1.717 1.00 0.26 O ATOM 0 H GLY A 87 0.978 8.159 1.961 1.00 0.26 H new ATOM 0 HA2 GLY A 87 0.771 9.409 0.022 1.00 0.32 H new ATOM 0 HA3 GLY A 87 2.449 9.902 0.126 1.00 0.32 H new ATOM 806 N GLU A 88 3.253 7.210 -0.473 1.00 0.22 N ATOM 807 CA GLU A 88 3.723 6.222 -1.454 1.00 0.18 C ATOM 808 C GLU A 88 4.146 4.927 -0.813 1.00 0.15 C ATOM 809 O GLU A 88 4.746 4.902 0.263 1.00 0.15 O ATOM 810 CB GLU A 88 4.862 6.747 -2.343 1.00 0.17 C ATOM 811 CG GLU A 88 4.506 8.035 -3.043 1.00 0.20 C ATOM 812 CD GLU A 88 5.559 8.549 -3.977 1.00 0.21 C ATOM 813 OE1 GLU A 88 6.646 8.918 -3.523 1.00 0.26 O ATOM 814 OE2 GLU A 88 5.296 8.620 -5.194 1.00 0.26 O ATOM 0 H GLU A 88 3.813 7.272 0.377 1.00 0.22 H new ATOM 0 HA GLU A 88 2.858 6.032 -2.089 1.00 0.18 H new ATOM 0 HB2 GLU A 88 5.751 6.904 -1.733 1.00 0.17 H new ATOM 0 HB3 GLU A 88 5.115 5.992 -3.087 1.00 0.17 H new ATOM 0 HG2 GLU A 88 3.583 7.885 -3.604 1.00 0.20 H new ATOM 0 HG3 GLU A 88 4.302 8.797 -2.291 1.00 0.20 H new ATOM 821 N PHE A 89 3.855 3.865 -1.494 1.00 0.13 N ATOM 822 CA PHE A 89 4.144 2.543 -1.051 1.00 0.10 C ATOM 823 C PHE A 89 5.382 2.151 -1.770 1.00 0.09 C ATOM 824 O PHE A 89 5.488 2.331 -2.985 1.00 0.09 O ATOM 825 CB PHE A 89 2.945 1.644 -1.374 1.00 0.09 C ATOM 826 CG PHE A 89 1.708 2.215 -0.739 1.00 0.09 C ATOM 827 CD1 PHE A 89 0.989 3.214 -1.391 1.00 0.14 C ATOM 828 CD2 PHE A 89 1.320 1.840 0.529 1.00 0.18 C ATOM 829 CE1 PHE A 89 -0.081 3.810 -0.799 1.00 0.19 C ATOM 830 CE2 PHE A 89 0.253 2.448 1.133 1.00 0.22 C ATOM 831 CZ PHE A 89 -0.449 3.440 0.459 1.00 0.14 C ATOM 0 H PHE A 89 3.394 3.898 -2.404 1.00 0.13 H new ATOM 0 HA PHE A 89 4.305 2.460 0.024 1.00 0.10 H new ATOM 0 HB2 PHE A 89 2.812 1.570 -2.453 1.00 0.09 H new ATOM 0 HB3 PHE A 89 3.124 0.634 -1.005 1.00 0.09 H new ATOM 0 HD1 PHE A 89 1.286 3.521 -2.383 1.00 0.14 H new ATOM 0 HD2 PHE A 89 1.860 1.063 1.049 1.00 0.18 H new ATOM 0 HE1 PHE A 89 -0.636 4.573 -1.324 1.00 0.19 H new ATOM 0 HE2 PHE A 89 -0.043 2.158 2.130 1.00 0.22 H new ATOM 0 HZ PHE A 89 -1.291 3.920 0.935 1.00 0.14 H new ATOM 841 N TYR A 90 6.328 1.685 -1.060 1.00 0.08 N ATOM 842 CA TYR A 90 7.618 1.545 -1.609 1.00 0.08 C ATOM 843 C TYR A 90 8.117 0.173 -1.264 1.00 0.06 C ATOM 844 O TYR A 90 7.741 -0.385 -0.245 1.00 0.08 O ATOM 845 CB TYR A 90 8.467 2.623 -0.944 1.00 0.09 C ATOM 846 CG TYR A 90 8.954 3.713 -1.844 1.00 0.10 C ATOM 847 CD1 TYR A 90 8.040 4.509 -2.535 1.00 0.15 C ATOM 848 CD2 TYR A 90 10.298 3.985 -1.991 1.00 0.13 C ATOM 849 CE1 TYR A 90 8.451 5.529 -3.339 1.00 0.22 C ATOM 850 CE2 TYR A 90 10.726 5.012 -2.796 1.00 0.20 C ATOM 851 CZ TYR A 90 9.792 5.788 -3.472 1.00 0.15 C ATOM 852 OH TYR A 90 10.202 6.814 -4.288 1.00 0.34 O ATOM 0 H TYR A 90 6.236 1.390 -0.088 1.00 0.08 H new ATOM 0 HA TYR A 90 7.645 1.656 -2.693 1.00 0.08 H new ATOM 0 HB2 TYR A 90 7.885 3.074 -0.140 1.00 0.09 H new ATOM 0 HB3 TYR A 90 9.331 2.145 -0.482 1.00 0.09 H new ATOM 0 HD1 TYR A 90 6.983 4.312 -2.430 1.00 0.15 H new ATOM 0 HD2 TYR A 90 11.024 3.382 -1.466 1.00 0.13 H new ATOM 0 HE1 TYR A 90 7.726 6.130 -3.868 1.00 0.22 H new ATOM 0 HE2 TYR A 90 11.781 5.215 -2.903 1.00 0.20 H new ATOM 0 HH TYR A 90 11.045 7.183 -3.951 1.00 0.34 H new ATOM 862 N CYS A 91 8.904 -0.416 -2.116 1.00 0.05 N ATOM 863 CA CYS A 91 9.405 -1.716 -1.787 1.00 0.05 C ATOM 864 C CYS A 91 10.507 -1.526 -0.802 1.00 0.08 C ATOM 865 O CYS A 91 11.100 -0.439 -0.791 1.00 0.08 O ATOM 866 CB CYS A 91 9.904 -2.490 -3.019 1.00 0.05 C ATOM 867 SG CYS A 91 11.322 -1.757 -3.849 1.00 0.06 S ATOM 0 H CYS A 91 9.204 -0.034 -3.013 1.00 0.05 H new ATOM 0 HA CYS A 91 8.598 -2.318 -1.369 1.00 0.05 H new ATOM 0 HB2 CYS A 91 10.164 -3.503 -2.713 1.00 0.05 H new ATOM 0 HB3 CYS A 91 9.086 -2.573 -3.734 1.00 0.05 H new ATOM 872 N LYS A 92 10.790 -2.505 0.012 1.00 0.11 N ATOM 873 CA LYS A 92 11.851 -2.359 0.994 1.00 0.13 C ATOM 874 C LYS A 92 13.193 -1.912 0.346 1.00 0.13 C ATOM 875 O LYS A 92 13.773 -0.936 0.820 1.00 0.14 O ATOM 876 CB LYS A 92 12.009 -3.618 1.852 1.00 0.17 C ATOM 877 CG LYS A 92 10.762 -3.957 2.670 1.00 0.24 C ATOM 878 CD LYS A 92 10.933 -5.243 3.466 1.00 0.30 C ATOM 879 CE LYS A 92 12.038 -5.128 4.509 1.00 1.36 C ATOM 880 NZ LYS A 92 12.265 -6.394 5.227 1.00 2.19 N ATOM 0 H LYS A 92 10.312 -3.406 0.023 1.00 0.11 H new ATOM 0 HA LYS A 92 11.553 -1.555 1.667 1.00 0.13 H new ATOM 0 HB2 LYS A 92 12.250 -4.461 1.205 1.00 0.17 H new ATOM 0 HB3 LYS A 92 12.853 -3.484 2.529 1.00 0.17 H new ATOM 0 HG2 LYS A 92 10.542 -3.136 3.352 1.00 0.24 H new ATOM 0 HG3 LYS A 92 9.906 -4.055 2.002 1.00 0.24 H new ATOM 0 HD2 LYS A 92 9.993 -5.491 3.960 1.00 0.30 H new ATOM 0 HD3 LYS A 92 11.162 -6.063 2.785 1.00 0.30 H new ATOM 0 HE2 LYS A 92 12.963 -4.818 4.022 1.00 1.36 H new ATOM 0 HE3 LYS A 92 11.778 -4.348 5.225 1.00 1.36 H new ATOM 0 HZ1 LYS A 92 13.025 -6.266 5.925 1.00 2.19 H new ATOM 0 HZ2 LYS A 92 11.391 -6.678 5.715 1.00 2.19 H new ATOM 0 HZ3 LYS A 92 12.539 -7.133 4.549 1.00 2.19 H new ATOM 894 N PRO A 93 13.663 -2.542 -0.795 1.00 0.13 N ATOM 895 CA PRO A 93 14.890 -2.098 -1.481 1.00 0.14 C ATOM 896 C PRO A 93 14.847 -0.607 -1.876 1.00 0.13 C ATOM 897 O PRO A 93 15.806 0.131 -1.653 1.00 0.14 O ATOM 898 CB PRO A 93 14.933 -2.958 -2.743 1.00 0.14 C ATOM 899 CG PRO A 93 14.158 -4.172 -2.403 1.00 0.14 C ATOM 900 CD PRO A 93 13.081 -3.737 -1.476 1.00 0.13 C ATOM 0 HA PRO A 93 15.761 -2.205 -0.835 1.00 0.14 H new ATOM 0 HB2 PRO A 93 14.495 -2.435 -3.593 1.00 0.14 H new ATOM 0 HB3 PRO A 93 15.958 -3.207 -3.016 1.00 0.14 H new ATOM 0 HG2 PRO A 93 13.738 -4.628 -3.299 1.00 0.14 H new ATOM 0 HG3 PRO A 93 14.796 -4.921 -1.933 1.00 0.14 H new ATOM 0 HD2 PRO A 93 12.167 -3.486 -2.014 1.00 0.13 H new ATOM 0 HD3 PRO A 93 12.826 -4.520 -0.762 1.00 0.13 H new ATOM 908 N HIS A 94 13.737 -0.164 -2.452 1.00 0.11 N ATOM 909 CA HIS A 94 13.614 1.238 -2.865 1.00 0.11 C ATOM 910 C HIS A 94 13.447 2.172 -1.707 1.00 0.12 C ATOM 911 O HIS A 94 13.966 3.273 -1.725 1.00 0.13 O ATOM 912 CB HIS A 94 12.522 1.479 -3.916 1.00 0.09 C ATOM 913 CG HIS A 94 12.953 1.148 -5.305 1.00 0.10 C ATOM 914 ND1 HIS A 94 12.070 0.685 -6.255 1.00 0.09 N ATOM 915 CD2 HIS A 94 14.175 1.281 -5.852 1.00 0.12 C ATOM 916 CE1 HIS A 94 12.778 0.543 -7.368 1.00 0.10 C ATOM 917 NE2 HIS A 94 14.064 0.898 -7.169 1.00 0.12 N ATOM 0 H HIS A 94 12.918 -0.741 -2.644 1.00 0.11 H new ATOM 0 HA HIS A 94 14.567 1.464 -3.343 1.00 0.11 H new ATOM 0 HB2 HIS A 94 11.646 0.881 -3.663 1.00 0.09 H new ATOM 0 HB3 HIS A 94 12.216 2.524 -3.878 1.00 0.09 H new ATOM 0 HD2 HIS A 94 15.070 1.622 -5.354 1.00 0.12 H new ATOM 0 HE1 HIS A 94 12.378 0.190 -8.307 1.00 0.10 H new ATOM 0 HE2 HIS A 94 14.812 0.885 -7.863 1.00 0.12 H new ATOM 925 N PHE A 95 12.750 1.735 -0.702 1.00 0.13 N ATOM 926 CA PHE A 95 12.529 2.537 0.472 1.00 0.16 C ATOM 927 C PHE A 95 13.864 2.755 1.167 1.00 0.19 C ATOM 928 O PHE A 95 14.180 3.858 1.582 1.00 0.22 O ATOM 929 CB PHE A 95 11.536 1.830 1.392 1.00 0.19 C ATOM 930 CG PHE A 95 10.986 2.687 2.483 1.00 0.22 C ATOM 931 CD1 PHE A 95 10.237 3.798 2.189 1.00 0.29 C ATOM 932 CD2 PHE A 95 11.211 2.380 3.792 1.00 0.27 C ATOM 933 CE1 PHE A 95 9.730 4.588 3.194 1.00 0.35 C ATOM 934 CE2 PHE A 95 10.707 3.159 4.800 1.00 0.33 C ATOM 935 CZ PHE A 95 9.965 4.268 4.503 1.00 0.34 C ATOM 0 H PHE A 95 12.316 0.812 -0.669 1.00 0.13 H new ATOM 0 HA PHE A 95 12.108 3.506 0.203 1.00 0.16 H new ATOM 0 HB2 PHE A 95 10.708 1.453 0.791 1.00 0.19 H new ATOM 0 HB3 PHE A 95 12.026 0.965 1.839 1.00 0.19 H new ATOM 0 HD1 PHE A 95 10.044 4.055 1.158 1.00 0.29 H new ATOM 0 HD2 PHE A 95 11.797 1.507 4.039 1.00 0.27 H new ATOM 0 HE1 PHE A 95 9.145 5.462 2.949 1.00 0.35 H new ATOM 0 HE2 PHE A 95 10.896 2.897 5.830 1.00 0.33 H new ATOM 0 HZ PHE A 95 9.568 4.886 5.295 1.00 0.34 H new ATOM 945 N GLN A 96 14.656 1.703 1.240 1.00 0.20 N ATOM 946 CA GLN A 96 15.978 1.764 1.829 1.00 0.23 C ATOM 947 C GLN A 96 16.931 2.662 1.033 1.00 0.23 C ATOM 948 O GLN A 96 17.684 3.438 1.615 1.00 0.26 O ATOM 949 CB GLN A 96 16.554 0.363 2.039 1.00 0.26 C ATOM 950 CG GLN A 96 15.811 -0.441 3.106 1.00 0.41 C ATOM 951 CD GLN A 96 16.329 -1.855 3.272 1.00 0.70 C ATOM 952 OE1 GLN A 96 15.848 -2.799 2.636 1.00 1.18 O ATOM 953 NE2 GLN A 96 17.314 -2.017 4.106 1.00 1.58 N ATOM 0 H GLN A 96 14.399 0.780 0.891 1.00 0.20 H new ATOM 0 HA GLN A 96 15.871 2.227 2.810 1.00 0.23 H new ATOM 0 HB2 GLN A 96 16.521 -0.181 1.095 1.00 0.26 H new ATOM 0 HB3 GLN A 96 17.603 0.447 2.322 1.00 0.26 H new ATOM 0 HG2 GLN A 96 15.889 0.080 4.061 1.00 0.41 H new ATOM 0 HG3 GLN A 96 14.752 -0.479 2.849 1.00 0.41 H new ATOM 0 HE21 GLN A 96 17.688 -1.216 4.615 1.00 1.58 H new ATOM 0 HE22 GLN A 96 17.712 -2.945 4.251 1.00 1.58 H new ATOM 962 N GLN A 97 16.903 2.569 -0.287 1.00 0.21 N ATOM 963 CA GLN A 97 17.774 3.377 -1.098 1.00 0.22 C ATOM 964 C GLN A 97 17.323 4.846 -1.174 1.00 0.24 C ATOM 965 O GLN A 97 18.089 5.762 -0.849 1.00 0.28 O ATOM 966 CB GLN A 97 17.822 2.795 -2.508 1.00 0.22 C ATOM 967 CG GLN A 97 18.540 1.467 -2.625 1.00 0.27 C ATOM 968 CD GLN A 97 18.469 0.917 -4.028 1.00 0.35 C ATOM 969 OE1 GLN A 97 19.328 1.193 -4.868 1.00 1.06 O ATOM 970 NE2 GLN A 97 17.455 0.146 -4.296 1.00 1.29 N ATOM 0 H GLN A 97 16.288 1.944 -0.809 1.00 0.21 H new ATOM 0 HA GLN A 97 18.760 3.364 -0.633 1.00 0.22 H new ATOM 0 HB2 GLN A 97 16.801 2.673 -2.870 1.00 0.22 H new ATOM 0 HB3 GLN A 97 18.309 3.514 -3.166 1.00 0.22 H new ATOM 0 HG2 GLN A 97 19.583 1.590 -2.335 1.00 0.27 H new ATOM 0 HG3 GLN A 97 18.098 0.752 -1.931 1.00 0.27 H new ATOM 0 HE21 GLN A 97 16.765 -0.059 -3.573 1.00 1.29 H new ATOM 0 HE22 GLN A 97 17.351 -0.253 -5.229 1.00 1.29 H new ATOM 979 N LEU A 98 16.082 5.051 -1.542 1.00 0.21 N ATOM 980 CA LEU A 98 15.538 6.380 -1.774 1.00 0.24 C ATOM 981 C LEU A 98 15.144 7.118 -0.502 1.00 0.26 C ATOM 982 O LEU A 98 15.497 8.288 -0.317 1.00 0.32 O ATOM 983 CB LEU A 98 14.350 6.254 -2.704 1.00 0.20 C ATOM 984 CG LEU A 98 14.681 5.777 -4.123 1.00 0.24 C ATOM 985 CD1 LEU A 98 13.464 5.207 -4.769 1.00 0.21 C ATOM 986 CD2 LEU A 98 15.191 6.930 -4.960 1.00 0.28 C ATOM 0 H LEU A 98 15.410 4.298 -1.692 1.00 0.21 H new ATOM 0 HA LEU A 98 16.327 6.984 -2.223 1.00 0.24 H new ATOM 0 HB2 LEU A 98 13.635 5.560 -2.262 1.00 0.20 H new ATOM 0 HB3 LEU A 98 13.855 7.223 -2.770 1.00 0.20 H new ATOM 0 HG LEU A 98 15.453 5.010 -4.055 1.00 0.24 H new ATOM 0 HD11 LEU A 98 13.710 4.871 -5.776 1.00 0.21 H new ATOM 0 HD12 LEU A 98 13.103 4.362 -4.183 1.00 0.21 H new ATOM 0 HD13 LEU A 98 12.688 5.971 -4.821 1.00 0.21 H new ATOM 0 HD21 LEU A 98 15.422 6.576 -5.965 1.00 0.28 H new ATOM 0 HD22 LEU A 98 14.427 7.706 -5.015 1.00 0.28 H new ATOM 0 HD23 LEU A 98 16.092 7.340 -4.504 1.00 0.28 H new ATOM 998 N PHE A 99 14.477 6.435 0.406 1.00 0.25 N ATOM 999 CA PHE A 99 13.973 7.097 1.600 1.00 0.32 C ATOM 1000 C PHE A 99 14.819 6.771 2.834 1.00 0.35 C ATOM 1001 O PHE A 99 14.565 7.263 3.931 1.00 0.54 O ATOM 1002 CB PHE A 99 12.484 6.761 1.822 1.00 0.35 C ATOM 1003 CG PHE A 99 11.518 7.396 0.831 1.00 0.38 C ATOM 1004 CD1 PHE A 99 11.888 8.491 0.057 1.00 0.62 C ATOM 1005 CD2 PHE A 99 10.236 6.883 0.662 1.00 0.44 C ATOM 1006 CE1 PHE A 99 11.013 9.041 -0.850 1.00 0.64 C ATOM 1007 CE2 PHE A 99 9.365 7.444 -0.246 1.00 0.47 C ATOM 1008 CZ PHE A 99 9.759 8.521 -1.000 1.00 0.42 C ATOM 0 H PHE A 99 14.272 5.438 0.346 1.00 0.25 H new ATOM 0 HA PHE A 99 14.054 8.173 1.443 1.00 0.32 H new ATOM 0 HB2 PHE A 99 12.363 5.679 1.779 1.00 0.35 H new ATOM 0 HB3 PHE A 99 12.204 7.074 2.828 1.00 0.35 H new ATOM 0 HD1 PHE A 99 12.875 8.915 0.170 1.00 0.62 H new ATOM 0 HD2 PHE A 99 9.920 6.034 1.250 1.00 0.44 H new ATOM 0 HE1 PHE A 99 11.319 9.888 -1.446 1.00 0.64 H new ATOM 0 HE2 PHE A 99 8.372 7.036 -0.365 1.00 0.47 H new ATOM 0 HZ PHE A 99 9.076 8.958 -1.713 1.00 0.42 H new ATOM 1018 N LYS A 100 15.827 5.921 2.609 1.00 0.30 N ATOM 1019 CA LYS A 100 16.845 5.529 3.582 1.00 0.37 C ATOM 1020 C LYS A 100 16.291 5.009 4.899 1.00 0.60 C ATOM 1021 O LYS A 100 16.713 5.442 5.972 1.00 1.48 O ATOM 1022 CB LYS A 100 17.853 6.644 3.821 1.00 0.79 C ATOM 1023 CG LYS A 100 18.690 7.014 2.611 1.00 1.70 C ATOM 1024 CD LYS A 100 19.740 8.089 2.933 1.00 2.17 C ATOM 1025 CE LYS A 100 19.171 9.516 3.083 1.00 3.02 C ATOM 1026 NZ LYS A 100 18.197 9.689 4.192 1.00 3.68 N ATOM 0 H LYS A 100 15.959 5.470 1.704 1.00 0.30 H new ATOM 0 HA LYS A 100 17.357 4.683 3.123 1.00 0.37 H new ATOM 0 HB2 LYS A 100 17.319 7.531 4.161 1.00 0.79 H new ATOM 0 HB3 LYS A 100 18.520 6.345 4.629 1.00 0.79 H new ATOM 0 HG2 LYS A 100 19.190 6.123 2.232 1.00 1.70 H new ATOM 0 HG3 LYS A 100 18.036 7.374 1.817 1.00 1.70 H new ATOM 0 HD2 LYS A 100 20.249 7.816 3.857 1.00 2.17 H new ATOM 0 HD3 LYS A 100 20.492 8.092 2.144 1.00 2.17 H new ATOM 0 HE2 LYS A 100 20.000 10.207 3.236 1.00 3.02 H new ATOM 0 HE3 LYS A 100 18.688 9.799 2.148 1.00 3.02 H new ATOM 0 HZ1 LYS A 100 18.250 10.663 4.552 1.00 3.68 H new ATOM 0 HZ2 LYS A 100 17.236 9.501 3.842 1.00 3.68 H new ATOM 0 HZ3 LYS A 100 18.423 9.024 4.959 1.00 3.68 H new ATOM 1040 N SER A 101 15.374 4.100 4.822 1.00 0.82 N ATOM 1041 CA SER A 101 14.812 3.493 5.991 1.00 1.14 C ATOM 1042 C SER A 101 14.296 2.134 5.589 1.00 0.92 C ATOM 1043 O SER A 101 14.088 1.888 4.406 1.00 1.67 O ATOM 1044 CB SER A 101 13.673 4.373 6.558 1.00 1.78 C ATOM 1045 OG SER A 101 13.120 3.823 7.752 1.00 2.59 O ATOM 0 H SER A 101 14.990 3.754 3.943 1.00 0.82 H new ATOM 0 HA SER A 101 15.563 3.393 6.775 1.00 1.14 H new ATOM 0 HB2 SER A 101 14.054 5.373 6.762 1.00 1.78 H new ATOM 0 HB3 SER A 101 12.888 4.478 5.809 1.00 1.78 H new ATOM 0 HG SER A 101 12.405 4.407 8.081 1.00 2.59 H new ATOM 1051 N LYS A 102 14.125 1.249 6.532 1.00 1.04 N ATOM 1052 CA LYS A 102 13.577 -0.039 6.231 1.00 0.85 C ATOM 1053 C LYS A 102 12.164 -0.123 6.772 1.00 0.79 C ATOM 1054 O LYS A 102 11.960 -0.158 7.987 1.00 1.68 O ATOM 1055 CB LYS A 102 14.466 -1.243 6.685 1.00 1.88 C ATOM 1056 CG LYS A 102 14.766 -1.373 8.192 1.00 2.59 C ATOM 1057 CD LYS A 102 15.775 -0.344 8.719 1.00 3.33 C ATOM 1058 CE LYS A 102 17.168 -0.553 8.142 1.00 4.31 C ATOM 1059 NZ LYS A 102 17.724 -1.872 8.498 1.00 4.85 N ATOM 0 H LYS A 102 14.358 1.398 7.514 1.00 1.04 H new ATOM 0 HA LYS A 102 13.553 -0.133 5.145 1.00 0.85 H new ATOM 0 HB2 LYS A 102 13.981 -2.163 6.357 1.00 1.88 H new ATOM 0 HB3 LYS A 102 15.417 -1.178 6.156 1.00 1.88 H new ATOM 0 HG2 LYS A 102 13.834 -1.270 8.748 1.00 2.59 H new ATOM 0 HG3 LYS A 102 15.147 -2.375 8.391 1.00 2.59 H new ATOM 0 HD2 LYS A 102 15.429 0.660 8.473 1.00 3.33 H new ATOM 0 HD3 LYS A 102 15.821 -0.408 9.806 1.00 3.33 H new ATOM 0 HE2 LYS A 102 17.128 -0.458 7.057 1.00 4.31 H new ATOM 0 HE3 LYS A 102 17.832 0.230 8.507 1.00 4.31 H new ATOM 0 HZ1 LYS A 102 18.744 -1.885 8.296 1.00 4.85 H new ATOM 0 HZ2 LYS A 102 17.570 -2.052 9.511 1.00 4.85 H new ATOM 0 HZ3 LYS A 102 17.251 -2.610 7.939 1.00 4.85 H new ATOM 1073 N GLY A 103 11.211 -0.023 5.854 1.00 0.81 N ATOM 1074 CA GLY A 103 9.789 0.142 6.187 1.00 1.93 C ATOM 1075 C GLY A 103 9.273 -0.802 7.211 1.00 2.25 C ATOM 1076 O GLY A 103 8.864 -0.381 8.306 1.00 2.66 O ATOM 0 H GLY A 103 11.396 -0.053 4.851 1.00 0.81 H new ATOM 0 HA2 GLY A 103 9.629 1.161 6.540 1.00 1.93 H new ATOM 0 HA3 GLY A 103 9.202 0.024 5.276 1.00 1.93 H new ATOM 1080 N ASN A 104 9.293 -2.065 6.876 1.00 2.63 N ATOM 1081 CA ASN A 104 8.852 -3.085 7.783 1.00 2.95 C ATOM 1082 C ASN A 104 10.006 -3.424 8.702 1.00 3.69 C ATOM 1083 O ASN A 104 10.727 -4.410 8.493 1.00 4.12 O ATOM 1084 CB ASN A 104 8.392 -4.344 7.024 1.00 3.02 C ATOM 1085 CG ASN A 104 7.716 -5.392 7.920 1.00 3.71 C ATOM 1086 OD1 ASN A 104 7.961 -5.484 9.120 1.00 4.38 O ATOM 1087 ND2 ASN A 104 6.891 -6.202 7.343 1.00 4.01 N ATOM 0 H ASN A 104 9.614 -2.412 5.972 1.00 2.63 H new ATOM 0 HA ASN A 104 7.999 -2.720 8.356 1.00 2.95 H new ATOM 0 HB2 ASN A 104 7.698 -4.050 6.237 1.00 3.02 H new ATOM 0 HB3 ASN A 104 9.254 -4.798 6.535 1.00 3.02 H new ATOM 0 HD21 ASN A 104 6.431 -6.933 7.885 1.00 4.01 H new ATOM 0 HD22 ASN A 104 6.700 -6.110 6.345 1.00 4.01 H new ATOM 1094 N TYR A 105 10.239 -2.567 9.645 1.00 4.27 N ATOM 1095 CA TYR A 105 11.230 -2.810 10.638 1.00 5.20 C ATOM 1096 C TYR A 105 10.613 -3.771 11.630 1.00 5.64 C ATOM 1097 O TYR A 105 9.729 -3.393 12.419 1.00 6.11 O ATOM 1098 CB TYR A 105 11.652 -1.499 11.322 1.00 5.97 C ATOM 1099 CG TYR A 105 12.798 -1.653 12.299 1.00 6.72 C ATOM 1100 CD1 TYR A 105 12.580 -2.067 13.603 1.00 7.31 C ATOM 1101 CD2 TYR A 105 14.096 -1.392 11.909 1.00 7.14 C ATOM 1102 CE1 TYR A 105 13.619 -2.216 14.483 1.00 8.24 C ATOM 1103 CE2 TYR A 105 15.144 -1.540 12.785 1.00 8.08 C ATOM 1104 CZ TYR A 105 14.900 -1.953 14.071 1.00 8.62 C ATOM 1105 OH TYR A 105 15.941 -2.107 14.954 1.00 9.70 O ATOM 0 H TYR A 105 9.746 -1.680 9.746 1.00 4.27 H new ATOM 0 HA TYR A 105 12.134 -3.233 10.199 1.00 5.20 H new ATOM 0 HB2 TYR A 105 11.936 -0.777 10.556 1.00 5.97 H new ATOM 0 HB3 TYR A 105 10.793 -1.084 11.849 1.00 5.97 H new ATOM 0 HD1 TYR A 105 11.573 -2.276 13.932 1.00 7.31 H new ATOM 0 HD2 TYR A 105 14.291 -1.066 10.898 1.00 7.14 H new ATOM 0 HE1 TYR A 105 13.430 -2.539 15.496 1.00 8.24 H new ATOM 0 HE2 TYR A 105 16.154 -1.333 12.464 1.00 8.08 H new ATOM 0 HH TYR A 105 16.784 -1.882 14.508 1.00 9.70 H new ATOM 1115 N ASP A 106 11.024 -5.000 11.567 1.00 5.76 N ATOM 1116 CA ASP A 106 10.442 -6.020 12.400 1.00 6.37 C ATOM 1117 C ASP A 106 11.540 -6.668 13.213 1.00 7.20 C ATOM 1118 O ASP A 106 11.574 -7.877 13.401 1.00 7.66 O ATOM 1119 CB ASP A 106 9.730 -7.064 11.525 1.00 6.33 C ATOM 1120 CG ASP A 106 8.634 -7.845 12.239 1.00 6.96 C ATOM 1121 OD1 ASP A 106 8.897 -8.529 13.247 1.00 7.36 O ATOM 1122 OD2 ASP A 106 7.462 -7.780 11.785 1.00 7.31 O ATOM 0 H ASP A 106 11.764 -5.327 10.946 1.00 5.76 H new ATOM 0 HA ASP A 106 9.706 -5.580 13.073 1.00 6.37 H new ATOM 0 HB2 ASP A 106 9.296 -6.560 10.661 1.00 6.33 H new ATOM 0 HB3 ASP A 106 10.471 -7.767 11.145 1.00 6.33 H new ATOM 1127 N GLU A 107 12.479 -5.869 13.649 1.00 7.67 N ATOM 1128 CA GLU A 107 13.517 -6.380 14.498 1.00 8.69 C ATOM 1129 C GLU A 107 13.059 -6.235 15.937 1.00 9.33 C ATOM 1130 O GLU A 107 13.480 -5.277 16.617 1.00 9.71 O ATOM 1131 CB GLU A 107 14.863 -5.661 14.283 1.00 9.08 C ATOM 1132 CG GLU A 107 15.442 -5.778 12.884 1.00 9.64 C ATOM 1133 CD GLU A 107 16.876 -5.290 12.811 1.00 10.27 C ATOM 1134 OE1 GLU A 107 17.115 -4.084 12.580 1.00 10.67 O ATOM 1135 OE2 GLU A 107 17.794 -6.117 12.980 1.00 10.54 O ATOM 1136 OXT GLU A 107 12.205 -7.028 16.374 1.00 9.65 O ATOM 0 H GLU A 107 12.545 -4.874 13.432 1.00 7.67 H new ATOM 0 HA GLU A 107 13.690 -7.427 14.250 1.00 8.69 H new ATOM 0 HB2 GLU A 107 14.734 -4.605 14.518 1.00 9.08 H new ATOM 0 HB3 GLU A 107 15.587 -6.060 14.993 1.00 9.08 H new ATOM 0 HG2 GLU A 107 15.398 -6.818 12.561 1.00 9.64 H new ATOM 0 HG3 GLU A 107 14.829 -5.202 12.190 1.00 9.64 H new TER 1143 GLU A 107 HETATM 1144 ZN ZN A 201 -6.699 0.601 -4.483 1.00 0.07 ZN HETATM 1145 ZN ZN A 202 10.681 -0.641 -5.756 1.00 0.07 ZN