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 69 CYS SG : rot 61:sc= 0.313 USER MOD Set 1.2: A 74 HIS : no HD1:sc= -0.0304 X(o=0.28,f=0.33) USER MOD Set 2.1: A 65 ASN : amide:sc= -0.126 K(o=-0.0046,f=-4.5!) USER MOD Set 2.2: A 66 SER OG : rot -101:sc= 0.122 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ -162:sc= -0.0456 (180deg=-0.291) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 GLN :FLIP amide:sc= -0.0366 F(o=-1.3!,f=-0.037) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -160:sc= -0.0538 (180deg=-0.385) USER MOD Single : A 71 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0694) USER MOD Single : A 72 HIS : no HD1:sc= -0.399 X(o=-0.4,f=-0.25) USER MOD Single : A 75 THR OG1 : rot 118:sc= 0.626 USER MOD Single : A 76 LYS NZ :NH3+ -167:sc= -0.0323 (180deg=-0.272) USER MOD Single : A 78 SER OG : rot -33:sc= 1.33 USER MOD Single : A 81 SER OG : rot 45:sc= 0.0303 USER MOD Single : A 82 TYR OH : rot 46:sc= 0.553 USER MOD Single : A 86 HIS : no HD1:sc= -0.482 X(o=-0.48,f=-0.076) USER MOD Single : A 90 TYR OH : rot 130:sc= -0.0583 USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 GLN : amide:sc= 0.975 K(o=0.97,f=-5.3!) USER MOD Single : A 97 GLN : amide:sc= 0.147 X(o=0.15,f=0) USER MOD Single : A 100 LYS NZ :NH3+ 170:sc= 0.917 (180deg=0.709) USER MOD Single : A 101 SER OG : rot 113:sc= 1.79 USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 104 ASN : amide:sc= 0.779 K(o=0.78,f=-0.028) USER MOD Single : A 105 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 36 -22.556 8.203 -0.647 1.00 8.49 N ATOM 2 CA ARG A 36 -22.038 8.042 0.710 1.00 8.09 C ATOM 3 C ARG A 36 -21.170 6.816 0.796 1.00 7.16 C ATOM 4 O ARG A 36 -21.442 5.809 0.141 1.00 7.20 O ATOM 5 CB ARG A 36 -23.180 7.924 1.706 1.00 8.73 C ATOM 6 CG ARG A 36 -23.917 9.209 1.989 1.00 9.34 C ATOM 7 CD ARG A 36 -23.060 10.145 2.817 1.00 9.76 C ATOM 8 NE ARG A 36 -23.768 11.366 3.164 1.00 10.25 N ATOM 9 CZ ARG A 36 -23.792 11.916 4.388 1.00 10.86 C ATOM 10 NH1 ARG A 36 -23.188 11.326 5.413 1.00 11.04 N ATOM 11 NH2 ARG A 36 -24.422 13.051 4.587 1.00 11.43 N ATOM 0 HA ARG A 36 -21.443 8.922 0.953 1.00 8.09 H new ATOM 0 HB2 ARG A 36 -23.893 7.189 1.332 1.00 8.73 H new ATOM 0 HB3 ARG A 36 -22.784 7.536 2.645 1.00 8.73 H new ATOM 0 HG2 ARG A 36 -24.190 9.692 1.051 1.00 9.34 H new ATOM 0 HG3 ARG A 36 -24.845 8.993 2.518 1.00 9.34 H new ATOM 0 HD2 ARG A 36 -22.744 9.637 3.728 1.00 9.76 H new ATOM 0 HD3 ARG A 36 -22.156 10.395 2.262 1.00 9.76 H new ATOM 0 HE ARG A 36 -24.285 11.840 2.423 1.00 10.25 H new ATOM 0 HH11 ARG A 36 -22.697 10.443 5.276 1.00 11.04 H new ATOM 0 HH12 ARG A 36 -23.215 11.756 6.337 1.00 11.04 H new ATOM 0 HH21 ARG A 36 -24.894 13.515 3.811 1.00 11.43 H new ATOM 0 HH22 ARG A 36 -24.440 13.468 5.518 1.00 11.43 H new ATOM 27 N ALA A 37 -20.125 6.901 1.589 1.00 6.54 N ATOM 28 CA ALA A 37 -19.212 5.804 1.770 1.00 5.87 C ATOM 29 C ALA A 37 -19.635 4.943 2.955 1.00 4.78 C ATOM 30 O ALA A 37 -19.528 5.355 4.117 1.00 4.82 O ATOM 31 CB ALA A 37 -17.795 6.319 1.956 1.00 6.41 C ATOM 0 H ALA A 37 -19.888 7.735 2.125 1.00 6.54 H new ATOM 0 HA ALA A 37 -19.236 5.183 0.875 1.00 5.87 H new ATOM 0 HB1 ALA A 37 -17.117 5.477 2.092 1.00 6.41 H new ATOM 0 HB2 ALA A 37 -17.496 6.888 1.075 1.00 6.41 H new ATOM 0 HB3 ALA A 37 -17.754 6.963 2.835 1.00 6.41 H new ATOM 37 N GLN A 38 -20.173 3.796 2.647 1.00 4.17 N ATOM 38 CA GLN A 38 -20.564 2.798 3.633 1.00 3.41 C ATOM 39 C GLN A 38 -20.125 1.433 3.122 1.00 2.53 C ATOM 40 O GLN A 38 -19.311 0.739 3.737 1.00 2.77 O ATOM 41 CB GLN A 38 -22.085 2.800 3.831 1.00 4.03 C ATOM 42 CG GLN A 38 -22.577 1.749 4.807 1.00 4.53 C ATOM 43 CD GLN A 38 -24.079 1.682 4.872 1.00 4.94 C ATOM 44 OE1 GLN A 38 -24.711 0.939 4.119 1.00 4.96 O ATOM 45 NE2 GLN A 38 -24.661 2.426 5.757 1.00 5.66 N ATOM 0 H GLN A 38 -20.361 3.512 1.685 1.00 4.17 H new ATOM 0 HA GLN A 38 -20.093 3.026 4.589 1.00 3.41 H new ATOM 0 HB2 GLN A 38 -22.395 3.784 4.184 1.00 4.03 H new ATOM 0 HB3 GLN A 38 -22.568 2.641 2.867 1.00 4.03 H new ATOM 0 HG2 GLN A 38 -22.185 0.775 4.515 1.00 4.53 H new ATOM 0 HG3 GLN A 38 -22.183 1.967 5.800 1.00 4.53 H new ATOM 0 HE21 GLN A 38 -24.104 3.028 6.363 1.00 5.66 H new ATOM 0 HE22 GLN A 38 -25.677 2.410 5.849 1.00 5.66 H new ATOM 54 N VAL A 39 -20.654 1.083 1.978 1.00 2.13 N ATOM 55 CA VAL A 39 -20.342 -0.152 1.296 1.00 1.81 C ATOM 56 C VAL A 39 -19.775 0.219 -0.096 1.00 1.43 C ATOM 57 O VAL A 39 -19.857 -0.522 -1.085 1.00 2.28 O ATOM 58 CB VAL A 39 -21.610 -1.070 1.210 1.00 2.82 C ATOM 59 CG1 VAL A 39 -22.716 -0.454 0.361 1.00 3.61 C ATOM 60 CG2 VAL A 39 -21.264 -2.492 0.766 1.00 3.61 C ATOM 0 H VAL A 39 -21.331 1.662 1.480 1.00 2.13 H new ATOM 0 HA VAL A 39 -19.596 -0.729 1.842 1.00 1.81 H new ATOM 0 HB VAL A 39 -22.006 -1.147 2.223 1.00 2.82 H new ATOM 0 HG11 VAL A 39 -23.572 -1.129 0.333 1.00 3.61 H new ATOM 0 HG12 VAL A 39 -23.019 0.499 0.794 1.00 3.61 H new ATOM 0 HG13 VAL A 39 -22.349 -0.291 -0.652 1.00 3.61 H new ATOM 0 HG21 VAL A 39 -22.174 -3.091 0.721 1.00 3.61 H new ATOM 0 HG22 VAL A 39 -20.800 -2.463 -0.220 1.00 3.61 H new ATOM 0 HG23 VAL A 39 -20.571 -2.938 1.480 1.00 3.61 H new ATOM 70 N LYS A 40 -19.224 1.408 -0.131 1.00 0.73 N ATOM 71 CA LYS A 40 -18.580 1.978 -1.287 1.00 0.83 C ATOM 72 C LYS A 40 -17.328 2.660 -0.836 1.00 0.55 C ATOM 73 O LYS A 40 -17.305 3.871 -0.608 1.00 0.71 O ATOM 74 CB LYS A 40 -19.471 2.988 -2.010 1.00 1.56 C ATOM 75 CG LYS A 40 -20.632 2.390 -2.754 1.00 1.93 C ATOM 76 CD LYS A 40 -21.480 3.470 -3.375 1.00 2.54 C ATOM 77 CE LYS A 40 -22.550 2.879 -4.256 1.00 3.45 C ATOM 78 NZ LYS A 40 -21.986 2.187 -5.442 1.00 3.90 N ATOM 0 H LYS A 40 -19.212 2.029 0.678 1.00 0.73 H new ATOM 0 HA LYS A 40 -18.365 1.174 -1.991 1.00 0.83 H new ATOM 0 HB2 LYS A 40 -19.855 3.700 -1.279 1.00 1.56 H new ATOM 0 HB3 LYS A 40 -18.859 3.552 -2.714 1.00 1.56 H new ATOM 0 HG2 LYS A 40 -20.266 1.717 -3.530 1.00 1.93 H new ATOM 0 HG3 LYS A 40 -21.237 1.792 -2.073 1.00 1.93 H new ATOM 0 HD2 LYS A 40 -21.941 4.071 -2.591 1.00 2.54 H new ATOM 0 HD3 LYS A 40 -20.850 4.139 -3.961 1.00 2.54 H new ATOM 0 HE2 LYS A 40 -23.146 2.174 -3.676 1.00 3.45 H new ATOM 0 HE3 LYS A 40 -23.223 3.670 -4.586 1.00 3.45 H new ATOM 0 HZ1 LYS A 40 -22.729 2.067 -6.160 1.00 3.90 H new ATOM 0 HZ2 LYS A 40 -21.210 2.754 -5.838 1.00 3.90 H new ATOM 0 HZ3 LYS A 40 -21.624 1.254 -5.160 1.00 3.90 H new ATOM 92 N GLU A 41 -16.318 1.891 -0.671 1.00 0.35 N ATOM 93 CA GLU A 41 -15.054 2.396 -0.248 1.00 0.17 C ATOM 94 C GLU A 41 -14.290 2.778 -1.458 1.00 0.12 C ATOM 95 O GLU A 41 -14.364 2.097 -2.464 1.00 0.15 O ATOM 96 CB GLU A 41 -14.296 1.314 0.484 1.00 0.50 C ATOM 97 CG GLU A 41 -15.006 0.794 1.703 1.00 0.23 C ATOM 98 CD GLU A 41 -15.105 1.805 2.805 1.00 0.75 C ATOM 99 OE1 GLU A 41 -15.915 2.735 2.716 1.00 1.27 O ATOM 100 OE2 GLU A 41 -14.364 1.682 3.792 1.00 1.13 O ATOM 0 H GLU A 41 -16.339 0.883 -0.825 1.00 0.35 H new ATOM 0 HA GLU A 41 -15.192 3.251 0.414 1.00 0.17 H new ATOM 0 HB2 GLU A 41 -14.113 0.485 -0.200 1.00 0.50 H new ATOM 0 HB3 GLU A 41 -13.322 1.703 0.781 1.00 0.50 H new ATOM 0 HG2 GLU A 41 -16.009 0.473 1.422 1.00 0.23 H new ATOM 0 HG3 GLU A 41 -14.481 -0.087 2.073 1.00 0.23 H new ATOM 107 N THR A 42 -13.585 3.832 -1.406 1.00 0.11 N ATOM 108 CA THR A 42 -12.807 4.168 -2.528 1.00 0.10 C ATOM 109 C THR A 42 -11.346 3.979 -2.152 1.00 0.09 C ATOM 110 O THR A 42 -10.932 4.281 -1.030 1.00 0.11 O ATOM 111 CB THR A 42 -13.083 5.579 -3.044 1.00 0.13 C ATOM 112 OG1 THR A 42 -14.401 6.000 -2.602 1.00 0.15 O ATOM 113 CG2 THR A 42 -13.109 5.532 -4.565 1.00 0.14 C ATOM 0 H THR A 42 -13.527 4.471 -0.613 1.00 0.11 H new ATOM 0 HA THR A 42 -13.073 3.512 -3.357 1.00 0.10 H new ATOM 0 HB THR A 42 -12.318 6.263 -2.676 1.00 0.13 H new ATOM 0 HG1 THR A 42 -14.582 6.906 -2.929 1.00 0.15 H new ATOM 0 HG21 THR A 42 -13.305 6.530 -4.957 1.00 0.14 H new ATOM 0 HG22 THR A 42 -12.146 5.180 -4.935 1.00 0.14 H new ATOM 0 HG23 THR A 42 -13.895 4.852 -4.895 1.00 0.14 H new ATOM 121 N CYS A 43 -10.598 3.477 -3.072 1.00 0.07 N ATOM 122 CA CYS A 43 -9.257 3.046 -2.842 1.00 0.06 C ATOM 123 C CYS A 43 -8.252 4.179 -2.966 1.00 0.09 C ATOM 124 O CYS A 43 -8.438 5.091 -3.748 1.00 0.11 O ATOM 125 CB CYS A 43 -8.977 1.924 -3.821 1.00 0.06 C ATOM 126 SG CYS A 43 -7.288 1.664 -4.291 1.00 0.08 S ATOM 0 H CYS A 43 -10.909 3.350 -4.035 1.00 0.07 H new ATOM 0 HA CYS A 43 -9.149 2.692 -1.817 1.00 0.06 H new ATOM 0 HB2 CYS A 43 -9.354 0.997 -3.390 1.00 0.06 H new ATOM 0 HB3 CYS A 43 -9.555 2.113 -4.726 1.00 0.06 H new ATOM 131 N ALA A 44 -7.187 4.108 -2.181 1.00 0.09 N ATOM 132 CA ALA A 44 -6.138 5.114 -2.219 1.00 0.12 C ATOM 133 C ALA A 44 -4.907 4.653 -3.001 1.00 0.12 C ATOM 134 O ALA A 44 -3.994 5.445 -3.251 1.00 0.14 O ATOM 135 CB ALA A 44 -5.725 5.474 -0.824 1.00 0.13 C ATOM 0 H ALA A 44 -7.027 3.360 -1.507 1.00 0.09 H new ATOM 0 HA ALA A 44 -6.552 5.982 -2.733 1.00 0.12 H new ATOM 0 HB1 ALA A 44 -4.939 6.228 -0.860 1.00 0.13 H new ATOM 0 HB2 ALA A 44 -6.583 5.870 -0.281 1.00 0.13 H new ATOM 0 HB3 ALA A 44 -5.352 4.586 -0.314 1.00 0.13 H new ATOM 141 N ALA A 45 -4.873 3.382 -3.387 1.00 0.11 N ATOM 142 CA ALA A 45 -3.707 2.844 -4.068 1.00 0.12 C ATOM 143 C ALA A 45 -3.929 2.777 -5.572 1.00 0.13 C ATOM 144 O ALA A 45 -2.997 2.586 -6.346 1.00 0.14 O ATOM 145 CB ALA A 45 -3.366 1.480 -3.508 1.00 0.12 C ATOM 0 H ALA A 45 -5.630 2.715 -3.241 1.00 0.11 H new ATOM 0 HA ALA A 45 -2.865 3.514 -3.894 1.00 0.12 H new ATOM 0 HB1 ALA A 45 -2.491 1.083 -4.023 1.00 0.12 H new ATOM 0 HB2 ALA A 45 -3.151 1.567 -2.443 1.00 0.12 H new ATOM 0 HB3 ALA A 45 -4.210 0.806 -3.654 1.00 0.12 H new ATOM 151 N CYS A 46 -5.178 2.896 -5.970 1.00 0.12 N ATOM 152 CA CYS A 46 -5.540 2.906 -7.366 1.00 0.13 C ATOM 153 C CYS A 46 -6.815 3.743 -7.635 1.00 0.13 C ATOM 154 O CYS A 46 -7.288 3.821 -8.755 1.00 0.14 O ATOM 155 CB CYS A 46 -5.580 1.461 -7.949 1.00 0.12 C ATOM 156 SG CYS A 46 -7.086 0.481 -7.730 1.00 0.11 S ATOM 0 H CYS A 46 -5.969 2.988 -5.333 1.00 0.12 H new ATOM 0 HA CYS A 46 -4.755 3.423 -7.918 1.00 0.13 H new ATOM 0 HB2 CYS A 46 -5.382 1.530 -9.019 1.00 0.12 H new ATOM 0 HB3 CYS A 46 -4.754 0.903 -7.508 1.00 0.12 H new ATOM 161 N GLN A 47 -7.335 4.394 -6.570 1.00 0.12 N ATOM 162 CA GLN A 47 -8.520 5.293 -6.627 1.00 0.13 C ATOM 163 C GLN A 47 -9.754 4.726 -7.324 1.00 0.12 C ATOM 164 O GLN A 47 -10.485 5.441 -8.005 1.00 0.14 O ATOM 165 CB GLN A 47 -8.172 6.633 -7.196 1.00 0.15 C ATOM 166 CG GLN A 47 -7.209 7.418 -6.338 1.00 0.15 C ATOM 167 CD GLN A 47 -6.663 8.651 -7.028 1.00 0.19 C ATOM 168 OE1 GLN A 47 -6.453 8.572 -8.326 1.00 1.04 O flip ATOM 169 NE2 GLN A 47 -6.382 9.666 -6.384 1.00 1.17 N flip ATOM 0 H GLN A 47 -6.941 4.312 -5.633 1.00 0.12 H new ATOM 0 HA GLN A 47 -8.808 5.398 -5.581 1.00 0.13 H new ATOM 0 HB2 GLN A 47 -7.737 6.497 -8.186 1.00 0.15 H new ATOM 0 HB3 GLN A 47 -9.086 7.212 -7.326 1.00 0.15 H new ATOM 0 HG2 GLN A 47 -7.712 7.717 -5.419 1.00 0.15 H new ATOM 0 HG3 GLN A 47 -6.379 6.772 -6.051 1.00 0.15 H new ATOM 0 HE21 GLN A 47 -6.556 9.697 -5.379 1.00 1.17 H new ATOM 0 HE22 GLN A 47 -5.976 10.473 -6.856 1.00 1.17 H new ATOM 178 N LYS A 48 -9.984 3.475 -7.143 1.00 0.11 N ATOM 179 CA LYS A 48 -11.129 2.812 -7.705 1.00 0.11 C ATOM 180 C LYS A 48 -11.978 2.356 -6.562 1.00 0.09 C ATOM 181 O LYS A 48 -11.462 2.159 -5.470 1.00 0.07 O ATOM 182 CB LYS A 48 -10.681 1.623 -8.552 1.00 0.12 C ATOM 183 CG LYS A 48 -9.775 1.994 -9.722 1.00 0.14 C ATOM 184 CD LYS A 48 -10.450 2.958 -10.695 1.00 0.17 C ATOM 185 CE LYS A 48 -11.687 2.347 -11.332 1.00 0.21 C ATOM 186 NZ LYS A 48 -12.362 3.281 -12.255 1.00 1.20 N ATOM 0 H LYS A 48 -9.379 2.865 -6.594 1.00 0.11 H new ATOM 0 HA LYS A 48 -11.692 3.483 -8.353 1.00 0.11 H new ATOM 0 HB2 LYS A 48 -10.157 0.913 -7.912 1.00 0.12 H new ATOM 0 HB3 LYS A 48 -11.564 1.113 -8.938 1.00 0.12 H new ATOM 0 HG2 LYS A 48 -8.860 2.448 -9.341 1.00 0.14 H new ATOM 0 HG3 LYS A 48 -9.484 1.089 -10.254 1.00 0.14 H new ATOM 0 HD2 LYS A 48 -10.727 3.871 -10.168 1.00 0.17 H new ATOM 0 HD3 LYS A 48 -9.743 3.241 -11.474 1.00 0.17 H new ATOM 0 HE2 LYS A 48 -11.405 1.444 -11.874 1.00 0.21 H new ATOM 0 HE3 LYS A 48 -12.384 2.045 -10.550 1.00 0.21 H new ATOM 0 HZ1 LYS A 48 -13.199 2.820 -12.665 1.00 1.20 H new ATOM 0 HZ2 LYS A 48 -12.655 4.132 -11.734 1.00 1.20 H new ATOM 0 HZ3 LYS A 48 -11.707 3.550 -13.017 1.00 1.20 H new ATOM 200 N THR A 49 -13.255 2.259 -6.767 1.00 0.11 N ATOM 201 CA THR A 49 -14.134 1.846 -5.715 1.00 0.10 C ATOM 202 C THR A 49 -13.925 0.360 -5.418 1.00 0.09 C ATOM 203 O THR A 49 -14.021 -0.484 -6.320 1.00 0.10 O ATOM 204 CB THR A 49 -15.581 2.121 -6.067 1.00 0.13 C ATOM 205 OG1 THR A 49 -15.708 3.475 -6.586 1.00 0.14 O ATOM 206 CG2 THR A 49 -16.436 1.995 -4.835 1.00 0.14 C ATOM 0 H THR A 49 -13.714 2.461 -7.655 1.00 0.11 H new ATOM 0 HA THR A 49 -13.897 2.425 -4.822 1.00 0.10 H new ATOM 0 HB THR A 49 -15.906 1.401 -6.819 1.00 0.13 H new ATOM 0 HG1 THR A 49 -16.644 3.651 -6.815 1.00 0.14 H new ATOM 0 HG21 THR A 49 -17.476 2.194 -5.092 1.00 0.14 H new ATOM 0 HG22 THR A 49 -16.348 0.986 -4.433 1.00 0.14 H new ATOM 0 HG23 THR A 49 -16.104 2.714 -4.086 1.00 0.14 H new ATOM 214 N VAL A 50 -13.640 0.071 -4.175 1.00 0.07 N ATOM 215 CA VAL A 50 -13.275 -1.251 -3.735 1.00 0.07 C ATOM 216 C VAL A 50 -14.520 -2.018 -3.412 1.00 0.08 C ATOM 217 O VAL A 50 -15.443 -1.482 -2.786 1.00 0.08 O ATOM 218 CB VAL A 50 -12.386 -1.223 -2.452 1.00 0.06 C ATOM 219 CG1 VAL A 50 -11.509 -2.442 -2.420 1.00 0.06 C ATOM 220 CG2 VAL A 50 -11.566 0.054 -2.362 1.00 0.06 C ATOM 0 H VAL A 50 -13.655 0.762 -3.425 1.00 0.07 H new ATOM 0 HA VAL A 50 -12.708 -1.717 -4.541 1.00 0.07 H new ATOM 0 HB VAL A 50 -13.038 -1.235 -1.579 1.00 0.06 H new ATOM 0 HG11 VAL A 50 -10.889 -2.421 -1.524 1.00 0.06 H new ATOM 0 HG12 VAL A 50 -12.131 -3.337 -2.410 1.00 0.06 H new ATOM 0 HG13 VAL A 50 -10.870 -2.454 -3.303 1.00 0.06 H new ATOM 0 HG21 VAL A 50 -10.961 0.035 -1.455 1.00 0.06 H new ATOM 0 HG22 VAL A 50 -10.914 0.130 -3.232 1.00 0.06 H new ATOM 0 HG23 VAL A 50 -12.235 0.914 -2.334 1.00 0.06 H new ATOM 230 N TYR A 51 -14.569 -3.241 -3.831 1.00 0.09 N ATOM 231 CA TYR A 51 -15.707 -4.059 -3.554 1.00 0.11 C ATOM 232 C TYR A 51 -15.412 -4.862 -2.289 1.00 0.10 C ATOM 233 O TYR A 51 -14.241 -5.110 -2.001 1.00 0.10 O ATOM 234 CB TYR A 51 -16.051 -4.926 -4.778 1.00 0.14 C ATOM 235 CG TYR A 51 -16.290 -4.106 -6.033 1.00 0.23 C ATOM 236 CD1 TYR A 51 -16.913 -2.875 -5.957 1.00 0.21 C ATOM 237 CD2 TYR A 51 -15.878 -4.553 -7.278 1.00 0.43 C ATOM 238 CE1 TYR A 51 -17.121 -2.102 -7.072 1.00 0.32 C ATOM 239 CE2 TYR A 51 -16.085 -3.788 -8.411 1.00 0.57 C ATOM 240 CZ TYR A 51 -16.707 -2.559 -8.299 1.00 0.50 C ATOM 241 OH TYR A 51 -16.910 -1.777 -9.424 1.00 0.64 O ATOM 0 H TYR A 51 -13.832 -3.698 -4.368 1.00 0.09 H new ATOM 0 HA TYR A 51 -16.597 -3.459 -3.367 1.00 0.11 H new ATOM 0 HB2 TYR A 51 -15.238 -5.630 -4.959 1.00 0.14 H new ATOM 0 HB3 TYR A 51 -16.941 -5.516 -4.560 1.00 0.14 H new ATOM 0 HD1 TYR A 51 -17.245 -2.512 -4.996 1.00 0.21 H new ATOM 0 HD2 TYR A 51 -15.389 -5.512 -7.365 1.00 0.43 H new ATOM 0 HE1 TYR A 51 -17.607 -1.141 -6.985 1.00 0.32 H new ATOM 0 HE2 TYR A 51 -15.763 -4.148 -9.377 1.00 0.57 H new ATOM 0 HH TYR A 51 -16.560 -2.241 -10.213 1.00 0.64 H new ATOM 251 N PRO A 52 -16.451 -5.291 -1.537 1.00 0.11 N ATOM 252 CA PRO A 52 -16.308 -5.881 -0.185 1.00 0.12 C ATOM 253 C PRO A 52 -15.222 -6.948 -0.020 1.00 0.15 C ATOM 254 O PRO A 52 -14.470 -6.904 0.953 1.00 0.16 O ATOM 255 CB PRO A 52 -17.669 -6.483 0.069 1.00 0.14 C ATOM 256 CG PRO A 52 -18.600 -5.597 -0.672 1.00 0.14 C ATOM 257 CD PRO A 52 -17.880 -5.205 -1.924 1.00 0.13 C ATOM 0 HA PRO A 52 -15.989 -5.111 0.517 1.00 0.12 H new ATOM 0 HB2 PRO A 52 -17.724 -7.510 -0.292 1.00 0.14 H new ATOM 0 HB3 PRO A 52 -17.903 -6.506 1.133 1.00 0.14 H new ATOM 0 HG2 PRO A 52 -19.532 -6.114 -0.902 1.00 0.14 H new ATOM 0 HG3 PRO A 52 -18.860 -4.720 -0.079 1.00 0.14 H new ATOM 0 HD2 PRO A 52 -18.114 -5.877 -2.750 1.00 0.13 H new ATOM 0 HD3 PRO A 52 -18.150 -4.199 -2.245 1.00 0.13 H new ATOM 265 N MET A 53 -15.092 -7.864 -0.968 1.00 0.17 N ATOM 266 CA MET A 53 -14.098 -8.931 -0.822 1.00 0.21 C ATOM 267 C MET A 53 -12.669 -8.403 -0.960 1.00 0.17 C ATOM 268 O MET A 53 -11.743 -8.894 -0.310 1.00 0.19 O ATOM 269 CB MET A 53 -14.335 -10.073 -1.808 1.00 0.27 C ATOM 270 CG MET A 53 -13.365 -11.230 -1.614 1.00 0.35 C ATOM 271 SD MET A 53 -13.565 -12.556 -2.819 1.00 0.46 S ATOM 272 CE MET A 53 -12.268 -13.678 -2.279 1.00 1.58 C ATOM 0 H MET A 53 -15.643 -7.897 -1.826 1.00 0.17 H new ATOM 0 HA MET A 53 -14.220 -9.324 0.187 1.00 0.21 H new ATOM 0 HB2 MET A 53 -15.356 -10.438 -1.696 1.00 0.27 H new ATOM 0 HB3 MET A 53 -14.242 -9.694 -2.826 1.00 0.27 H new ATOM 0 HG2 MET A 53 -12.345 -10.850 -1.671 1.00 0.35 H new ATOM 0 HG3 MET A 53 -13.497 -11.639 -0.612 1.00 0.35 H new ATOM 0 HE1 MET A 53 -12.256 -14.557 -2.924 1.00 1.58 H new ATOM 0 HE2 MET A 53 -11.304 -13.173 -2.335 1.00 1.58 H new ATOM 0 HE3 MET A 53 -12.457 -13.985 -1.250 1.00 1.58 H new ATOM 282 N GLU A 54 -12.509 -7.366 -1.736 1.00 0.14 N ATOM 283 CA GLU A 54 -11.206 -6.837 -2.045 1.00 0.12 C ATOM 284 C GLU A 54 -10.851 -5.701 -1.109 1.00 0.09 C ATOM 285 O GLU A 54 -9.694 -5.308 -1.018 1.00 0.08 O ATOM 286 CB GLU A 54 -11.189 -6.386 -3.499 1.00 0.12 C ATOM 287 CG GLU A 54 -11.530 -7.518 -4.448 1.00 0.16 C ATOM 288 CD GLU A 54 -11.520 -7.109 -5.885 1.00 0.19 C ATOM 289 OE1 GLU A 54 -10.460 -7.202 -6.532 1.00 0.26 O ATOM 290 OE2 GLU A 54 -12.584 -6.708 -6.404 1.00 0.19 O ATOM 0 H GLU A 54 -13.280 -6.862 -2.174 1.00 0.14 H new ATOM 0 HA GLU A 54 -10.453 -7.613 -1.905 1.00 0.12 H new ATOM 0 HB2 GLU A 54 -11.901 -5.572 -3.635 1.00 0.12 H new ATOM 0 HB3 GLU A 54 -10.203 -5.991 -3.745 1.00 0.12 H new ATOM 0 HG2 GLU A 54 -10.818 -8.330 -4.304 1.00 0.16 H new ATOM 0 HG3 GLU A 54 -12.515 -7.910 -4.196 1.00 0.16 H new ATOM 297 N ARG A 55 -11.860 -5.190 -0.416 1.00 0.09 N ATOM 298 CA ARG A 55 -11.707 -4.099 0.526 1.00 0.08 C ATOM 299 C ARG A 55 -10.911 -4.515 1.747 1.00 0.08 C ATOM 300 O ARG A 55 -11.387 -5.231 2.639 1.00 0.10 O ATOM 301 CB ARG A 55 -13.067 -3.499 0.880 1.00 0.10 C ATOM 302 CG ARG A 55 -13.112 -2.643 2.139 1.00 0.16 C ATOM 303 CD ARG A 55 -14.545 -2.566 2.670 1.00 0.29 C ATOM 304 NE ARG A 55 -14.682 -1.733 3.886 1.00 0.45 N ATOM 305 CZ ARG A 55 -15.664 -1.877 4.814 1.00 0.81 C ATOM 306 NH1 ARG A 55 -16.538 -2.873 4.724 1.00 1.29 N ATOM 307 NH2 ARG A 55 -15.745 -1.034 5.830 1.00 0.89 N ATOM 0 H ARG A 55 -12.819 -5.529 -0.496 1.00 0.09 H new ATOM 0 HA ARG A 55 -11.124 -3.313 0.046 1.00 0.08 H new ATOM 0 HB2 ARG A 55 -13.404 -2.892 0.040 1.00 0.10 H new ATOM 0 HB3 ARG A 55 -13.783 -4.313 0.992 1.00 0.10 H new ATOM 0 HG2 ARG A 55 -12.456 -3.066 2.900 1.00 0.16 H new ATOM 0 HG3 ARG A 55 -12.742 -1.641 1.921 1.00 0.16 H new ATOM 0 HD2 ARG A 55 -15.192 -2.164 1.890 1.00 0.29 H new ATOM 0 HD3 ARG A 55 -14.897 -3.574 2.889 1.00 0.29 H new ATOM 0 HE ARG A 55 -13.990 -0.999 4.038 1.00 0.45 H new ATOM 0 HH11 ARG A 55 -16.476 -3.538 3.953 1.00 1.29 H new ATOM 0 HH12 ARG A 55 -17.272 -2.973 5.426 1.00 1.29 H new ATOM 0 HH21 ARG A 55 -15.070 -0.275 5.918 1.00 0.89 H new ATOM 0 HH22 ARG A 55 -16.483 -1.143 6.526 1.00 0.89 H new ATOM 321 N LEU A 56 -9.708 -4.116 1.713 1.00 0.08 N ATOM 322 CA LEU A 56 -8.733 -4.312 2.733 1.00 0.09 C ATOM 323 C LEU A 56 -8.334 -2.947 3.271 1.00 0.10 C ATOM 324 O LEU A 56 -8.548 -1.929 2.612 1.00 0.11 O ATOM 325 CB LEU A 56 -7.533 -5.077 2.100 1.00 0.11 C ATOM 326 CG LEU A 56 -6.215 -5.199 2.889 1.00 0.10 C ATOM 327 CD1 LEU A 56 -5.455 -6.388 2.395 1.00 0.11 C ATOM 328 CD2 LEU A 56 -5.337 -3.983 2.652 1.00 0.14 C ATOM 0 H LEU A 56 -9.336 -3.602 0.914 1.00 0.08 H new ATOM 0 HA LEU A 56 -9.111 -4.903 3.567 1.00 0.09 H new ATOM 0 HB2 LEU A 56 -7.873 -6.087 1.871 1.00 0.11 H new ATOM 0 HB3 LEU A 56 -7.302 -4.596 1.150 1.00 0.11 H new ATOM 0 HG LEU A 56 -6.460 -5.289 3.947 1.00 0.10 H new ATOM 0 HD11 LEU A 56 -4.521 -6.479 2.950 1.00 0.11 H new ATOM 0 HD12 LEU A 56 -6.053 -7.288 2.540 1.00 0.11 H new ATOM 0 HD13 LEU A 56 -5.236 -6.265 1.334 1.00 0.11 H new ATOM 0 HD21 LEU A 56 -4.411 -4.087 3.217 1.00 0.14 H new ATOM 0 HD22 LEU A 56 -5.107 -3.902 1.590 1.00 0.14 H new ATOM 0 HD23 LEU A 56 -5.862 -3.086 2.979 1.00 0.14 H new ATOM 340 N VAL A 57 -7.799 -2.914 4.450 1.00 0.12 N ATOM 341 CA VAL A 57 -7.323 -1.690 5.016 1.00 0.14 C ATOM 342 C VAL A 57 -5.869 -1.827 5.479 1.00 0.16 C ATOM 343 O VAL A 57 -5.575 -2.489 6.486 1.00 0.21 O ATOM 344 CB VAL A 57 -8.251 -1.157 6.160 1.00 0.17 C ATOM 345 CG1 VAL A 57 -8.562 -2.227 7.200 1.00 0.17 C ATOM 346 CG2 VAL A 57 -7.642 0.072 6.819 1.00 0.22 C ATOM 0 H VAL A 57 -7.679 -3.732 5.047 1.00 0.12 H new ATOM 0 HA VAL A 57 -7.353 -0.939 4.226 1.00 0.14 H new ATOM 0 HB VAL A 57 -9.197 -0.875 5.698 1.00 0.17 H new ATOM 0 HG11 VAL A 57 -9.208 -1.808 7.971 1.00 0.17 H new ATOM 0 HG12 VAL A 57 -9.067 -3.065 6.720 1.00 0.17 H new ATOM 0 HG13 VAL A 57 -7.634 -2.574 7.654 1.00 0.17 H new ATOM 0 HG21 VAL A 57 -8.303 0.426 7.610 1.00 0.22 H new ATOM 0 HG22 VAL A 57 -6.672 -0.186 7.244 1.00 0.22 H new ATOM 0 HG23 VAL A 57 -7.514 0.858 6.075 1.00 0.22 H new ATOM 356 N ALA A 58 -4.959 -1.249 4.727 1.00 0.15 N ATOM 357 CA ALA A 58 -3.566 -1.259 5.127 1.00 0.18 C ATOM 358 C ALA A 58 -3.249 0.126 5.578 1.00 0.22 C ATOM 359 O ALA A 58 -3.626 1.069 4.894 1.00 0.23 O ATOM 360 CB ALA A 58 -2.649 -1.644 3.942 1.00 0.19 C ATOM 0 H ALA A 58 -5.152 -0.772 3.847 1.00 0.15 H new ATOM 0 HA ALA A 58 -3.400 -1.992 5.916 1.00 0.18 H new ATOM 0 HB1 ALA A 58 -1.610 -1.643 4.271 1.00 0.19 H new ATOM 0 HB2 ALA A 58 -2.916 -2.638 3.584 1.00 0.19 H new ATOM 0 HB3 ALA A 58 -2.775 -0.922 3.135 1.00 0.19 H new ATOM 366 N ASP A 59 -2.547 0.264 6.707 1.00 0.29 N ATOM 367 CA ASP A 59 -2.170 1.592 7.241 1.00 0.37 C ATOM 368 C ASP A 59 -3.318 2.583 7.289 1.00 0.53 C ATOM 369 O ASP A 59 -3.145 3.772 7.007 1.00 1.24 O ATOM 370 CB ASP A 59 -0.992 2.178 6.508 1.00 0.33 C ATOM 371 CG ASP A 59 0.072 1.143 6.144 1.00 0.29 C ATOM 372 OD1 ASP A 59 -0.039 0.476 5.111 1.00 0.36 O ATOM 373 OD2 ASP A 59 1.027 0.953 6.962 1.00 0.40 O ATOM 0 H ASP A 59 -2.225 -0.521 7.273 1.00 0.29 H new ATOM 0 HA ASP A 59 -1.879 1.408 8.275 1.00 0.37 H new ATOM 0 HB2 ASP A 59 -1.344 2.662 5.597 1.00 0.33 H new ATOM 0 HB3 ASP A 59 -0.538 2.953 7.126 1.00 0.33 H new ATOM 378 N LYS A 60 -4.492 2.076 7.638 1.00 0.32 N ATOM 379 CA LYS A 60 -5.724 2.833 7.716 1.00 0.28 C ATOM 380 C LYS A 60 -6.246 3.337 6.383 1.00 0.21 C ATOM 381 O LYS A 60 -7.251 4.052 6.329 1.00 0.23 O ATOM 382 CB LYS A 60 -5.675 3.922 8.712 1.00 0.32 C ATOM 383 CG LYS A 60 -5.900 3.480 10.142 1.00 0.35 C ATOM 384 CD LYS A 60 -4.728 2.696 10.716 1.00 0.59 C ATOM 385 CE LYS A 60 -4.883 2.495 12.212 1.00 1.67 C ATOM 386 NZ LYS A 60 -4.783 3.780 12.950 1.00 2.54 N ATOM 0 H LYS A 60 -4.612 1.093 7.882 1.00 0.32 H new ATOM 0 HA LYS A 60 -6.450 2.098 8.062 1.00 0.28 H new ATOM 0 HB2 LYS A 60 -4.704 4.413 8.646 1.00 0.32 H new ATOM 0 HB3 LYS A 60 -6.427 4.667 8.453 1.00 0.32 H new ATOM 0 HG2 LYS A 60 -6.081 4.357 10.763 1.00 0.35 H new ATOM 0 HG3 LYS A 60 -6.799 2.865 10.189 1.00 0.35 H new ATOM 0 HD2 LYS A 60 -4.658 1.727 10.221 1.00 0.59 H new ATOM 0 HD3 LYS A 60 -3.798 3.226 10.512 1.00 0.59 H new ATOM 0 HE2 LYS A 60 -5.847 2.030 12.419 1.00 1.67 H new ATOM 0 HE3 LYS A 60 -4.115 1.809 12.569 1.00 1.67 H new ATOM 0 HZ1 LYS A 60 -4.554 3.591 13.947 1.00 2.54 H new ATOM 0 HZ2 LYS A 60 -4.034 4.366 12.528 1.00 2.54 H new ATOM 0 HZ3 LYS A 60 -5.691 4.285 12.893 1.00 2.54 H new ATOM 400 N LEU A 61 -5.563 2.999 5.320 1.00 0.17 N ATOM 401 CA LEU A 61 -6.009 3.327 3.991 1.00 0.13 C ATOM 402 C LEU A 61 -6.852 2.173 3.458 1.00 0.10 C ATOM 403 O LEU A 61 -6.466 1.007 3.584 1.00 0.10 O ATOM 404 CB LEU A 61 -4.812 3.559 3.101 1.00 0.16 C ATOM 405 CG LEU A 61 -3.794 4.585 3.604 1.00 0.19 C ATOM 406 CD1 LEU A 61 -2.591 4.625 2.693 1.00 0.19 C ATOM 407 CD2 LEU A 61 -4.422 5.966 3.704 1.00 0.23 C ATOM 0 H LEU A 61 -4.681 2.488 5.352 1.00 0.17 H new ATOM 0 HA LEU A 61 -6.611 4.236 4.008 1.00 0.13 H new ATOM 0 HB2 LEU A 61 -4.300 2.607 2.958 1.00 0.16 H new ATOM 0 HB3 LEU A 61 -5.168 3.879 2.122 1.00 0.16 H new ATOM 0 HG LEU A 61 -3.471 4.281 4.600 1.00 0.19 H new ATOM 0 HD11 LEU A 61 -1.877 5.360 3.065 1.00 0.19 H new ATOM 0 HD12 LEU A 61 -2.121 3.642 2.668 1.00 0.19 H new ATOM 0 HD13 LEU A 61 -2.906 4.902 1.687 1.00 0.19 H new ATOM 0 HD21 LEU A 61 -3.679 6.678 4.064 1.00 0.23 H new ATOM 0 HD22 LEU A 61 -4.777 6.277 2.721 1.00 0.23 H new ATOM 0 HD23 LEU A 61 -5.261 5.935 4.399 1.00 0.23 H new ATOM 419 N ILE A 62 -7.990 2.475 2.878 1.00 0.09 N ATOM 420 CA ILE A 62 -8.884 1.430 2.418 1.00 0.07 C ATOM 421 C ILE A 62 -8.667 1.197 0.934 1.00 0.06 C ATOM 422 O ILE A 62 -8.782 2.132 0.126 1.00 0.06 O ATOM 423 CB ILE A 62 -10.373 1.801 2.616 1.00 0.08 C ATOM 424 CG1 ILE A 62 -10.636 2.430 3.983 1.00 0.20 C ATOM 425 CG2 ILE A 62 -11.209 0.560 2.481 1.00 0.11 C ATOM 426 CD1 ILE A 62 -10.347 1.543 5.166 1.00 0.46 C ATOM 0 H ILE A 62 -8.320 3.426 2.713 1.00 0.09 H new ATOM 0 HA ILE A 62 -8.660 0.540 3.006 1.00 0.07 H new ATOM 0 HB ILE A 62 -10.636 2.536 1.855 1.00 0.08 H new ATOM 0 HG12 ILE A 62 -10.033 3.333 4.071 1.00 0.20 H new ATOM 0 HG13 ILE A 62 -11.680 2.739 4.028 1.00 0.20 H new ATOM 0 HG21 ILE A 62 -12.260 0.813 2.619 1.00 0.11 H new ATOM 0 HG22 ILE A 62 -11.066 0.131 1.489 1.00 0.11 H new ATOM 0 HG23 ILE A 62 -10.908 -0.166 3.237 1.00 0.11 H new ATOM 0 HD11 ILE A 62 -10.566 2.083 6.087 1.00 0.46 H new ATOM 0 HD12 ILE A 62 -10.970 0.650 5.112 1.00 0.46 H new ATOM 0 HD13 ILE A 62 -9.296 1.254 5.156 1.00 0.46 H new ATOM 438 N PHE A 63 -8.304 -0.010 0.586 1.00 0.05 N ATOM 439 CA PHE A 63 -8.060 -0.386 -0.776 1.00 0.05 C ATOM 440 C PHE A 63 -8.117 -1.852 -1.082 1.00 0.04 C ATOM 441 O PHE A 63 -8.268 -2.684 -0.202 1.00 0.05 O ATOM 442 CB PHE A 63 -6.847 0.287 -1.377 1.00 0.07 C ATOM 443 CG PHE A 63 -5.618 0.267 -0.539 1.00 0.09 C ATOM 444 CD1 PHE A 63 -5.104 -0.883 0.048 1.00 0.11 C ATOM 445 CD2 PHE A 63 -4.983 1.445 -0.327 1.00 0.10 C ATOM 446 CE1 PHE A 63 -3.967 -0.802 0.821 1.00 0.14 C ATOM 447 CE2 PHE A 63 -3.875 1.518 0.424 1.00 0.12 C ATOM 448 CZ PHE A 63 -3.351 0.412 1.005 1.00 0.13 C ATOM 0 H PHE A 63 -8.168 -0.769 1.254 1.00 0.05 H new ATOM 0 HA PHE A 63 -8.935 0.013 -1.289 1.00 0.05 H new ATOM 0 HB2 PHE A 63 -6.623 -0.192 -2.330 1.00 0.07 H new ATOM 0 HB3 PHE A 63 -7.100 1.325 -1.594 1.00 0.07 H new ATOM 0 HD1 PHE A 63 -5.593 -1.834 -0.101 1.00 0.11 H new ATOM 0 HD2 PHE A 63 -5.378 2.346 -0.773 1.00 0.10 H new ATOM 0 HE1 PHE A 63 -3.561 -1.691 1.281 1.00 0.14 H new ATOM 0 HE2 PHE A 63 -3.393 2.473 0.568 1.00 0.12 H new ATOM 0 HZ PHE A 63 -2.457 0.484 1.607 1.00 0.13 H new ATOM 458 N HIS A 64 -8.059 -2.130 -2.360 1.00 0.04 N ATOM 459 CA HIS A 64 -7.986 -3.462 -2.899 1.00 0.04 C ATOM 460 C HIS A 64 -6.709 -4.098 -2.426 1.00 0.06 C ATOM 461 O HIS A 64 -5.623 -3.516 -2.548 1.00 0.08 O ATOM 462 CB HIS A 64 -7.920 -3.392 -4.436 1.00 0.05 C ATOM 463 CG HIS A 64 -8.997 -2.603 -5.086 1.00 0.05 C ATOM 464 ND1 HIS A 64 -8.938 -1.216 -5.226 1.00 0.06 N ATOM 465 CD2 HIS A 64 -10.148 -3.042 -5.598 1.00 0.06 C ATOM 466 CE1 HIS A 64 -10.062 -0.878 -5.823 1.00 0.06 C ATOM 467 NE2 HIS A 64 -10.825 -1.951 -6.066 1.00 0.07 N ATOM 0 H HIS A 64 -8.062 -1.407 -3.079 1.00 0.04 H new ATOM 0 HA HIS A 64 -8.859 -4.031 -2.579 1.00 0.04 H new ATOM 0 HB2 HIS A 64 -6.958 -2.966 -4.722 1.00 0.05 H new ATOM 0 HB3 HIS A 64 -7.949 -4.408 -4.830 1.00 0.05 H new ATOM 0 HD2 HIS A 64 -10.482 -4.068 -5.636 1.00 0.06 H new ATOM 0 HE1 HIS A 64 -10.333 0.134 -6.083 1.00 0.06 H new ATOM 0 HE2 HIS A 64 -11.740 -1.954 -6.516 1.00 0.07 H new ATOM 475 N ASN A 65 -6.844 -5.272 -1.874 1.00 0.06 N ATOM 476 CA ASN A 65 -5.715 -6.062 -1.427 1.00 0.07 C ATOM 477 C ASN A 65 -4.726 -6.328 -2.553 1.00 0.08 C ATOM 478 O ASN A 65 -3.544 -6.448 -2.325 1.00 0.10 O ATOM 479 CB ASN A 65 -6.161 -7.382 -0.727 1.00 0.09 C ATOM 480 CG ASN A 65 -7.144 -8.271 -1.501 1.00 0.15 C ATOM 481 OD1 ASN A 65 -7.172 -8.313 -2.734 1.00 1.06 O ATOM 482 ND2 ASN A 65 -7.956 -8.997 -0.768 1.00 1.07 N ATOM 0 H ASN A 65 -7.748 -5.718 -1.717 1.00 0.06 H new ATOM 0 HA ASN A 65 -5.195 -5.466 -0.677 1.00 0.07 H new ATOM 0 HB2 ASN A 65 -5.270 -7.970 -0.508 1.00 0.09 H new ATOM 0 HB3 ASN A 65 -6.615 -7.124 0.230 1.00 0.09 H new ATOM 0 HD21 ASN A 65 -8.632 -9.616 -1.216 1.00 1.07 H new ATOM 0 HD22 ASN A 65 -7.911 -8.942 0.250 1.00 1.07 H new ATOM 489 N SER A 66 -5.245 -6.459 -3.732 1.00 0.09 N ATOM 490 CA SER A 66 -4.516 -6.697 -4.937 1.00 0.12 C ATOM 491 C SER A 66 -3.781 -5.479 -5.582 1.00 0.11 C ATOM 492 O SER A 66 -2.947 -5.682 -6.464 1.00 0.15 O ATOM 493 CB SER A 66 -5.491 -7.301 -5.900 1.00 0.16 C ATOM 494 OG SER A 66 -6.768 -6.652 -5.776 1.00 0.17 O ATOM 0 H SER A 66 -6.251 -6.399 -3.889 1.00 0.09 H new ATOM 0 HA SER A 66 -3.683 -7.352 -4.681 1.00 0.12 H new ATOM 0 HB2 SER A 66 -5.119 -7.199 -6.919 1.00 0.16 H new ATOM 0 HB3 SER A 66 -5.595 -8.368 -5.704 1.00 0.16 H new ATOM 0 HG SER A 66 -7.371 -7.215 -5.246 1.00 0.17 H new ATOM 500 N CYS A 67 -4.047 -4.236 -5.171 1.00 0.08 N ATOM 501 CA CYS A 67 -3.559 -3.127 -6.008 1.00 0.09 C ATOM 502 C CYS A 67 -2.312 -2.406 -5.544 1.00 0.10 C ATOM 503 O CYS A 67 -1.591 -1.847 -6.390 1.00 0.20 O ATOM 504 CB CYS A 67 -4.653 -2.106 -6.303 1.00 0.09 C ATOM 505 SG CYS A 67 -5.436 -1.406 -4.881 1.00 0.07 S ATOM 0 H CYS A 67 -4.559 -3.978 -4.328 1.00 0.08 H new ATOM 0 HA CYS A 67 -3.260 -3.650 -6.916 1.00 0.09 H new ATOM 0 HB2 CYS A 67 -4.223 -1.298 -6.895 1.00 0.09 H new ATOM 0 HB3 CYS A 67 -5.415 -2.583 -6.919 1.00 0.09 H new ATOM 510 N PHE A 68 -2.029 -2.382 -4.260 1.00 0.09 N ATOM 511 CA PHE A 68 -0.956 -1.537 -3.803 1.00 0.09 C ATOM 512 C PHE A 68 0.414 -2.075 -4.127 1.00 0.07 C ATOM 513 O PHE A 68 0.890 -3.061 -3.548 1.00 0.07 O ATOM 514 CB PHE A 68 -1.095 -1.051 -2.350 1.00 0.10 C ATOM 515 CG PHE A 68 -1.321 -2.066 -1.268 1.00 0.09 C ATOM 516 CD1 PHE A 68 -2.473 -2.842 -1.215 1.00 0.10 C ATOM 517 CD2 PHE A 68 -0.389 -2.198 -0.262 1.00 0.10 C ATOM 518 CE1 PHE A 68 -2.673 -3.732 -0.173 1.00 0.11 C ATOM 519 CE2 PHE A 68 -0.588 -3.073 0.773 1.00 0.12 C ATOM 520 CZ PHE A 68 -1.726 -3.838 0.820 1.00 0.10 C ATOM 0 H PHE A 68 -2.510 -2.919 -3.538 1.00 0.09 H new ATOM 0 HA PHE A 68 -1.062 -0.630 -4.398 1.00 0.09 H new ATOM 0 HB2 PHE A 68 -0.191 -0.497 -2.099 1.00 0.10 H new ATOM 0 HB3 PHE A 68 -1.923 -0.343 -2.316 1.00 0.10 H new ATOM 0 HD1 PHE A 68 -3.217 -2.750 -1.992 1.00 0.10 H new ATOM 0 HD2 PHE A 68 0.512 -1.603 -0.290 1.00 0.10 H new ATOM 0 HE1 PHE A 68 -3.566 -4.339 -0.140 1.00 0.11 H new ATOM 0 HE2 PHE A 68 0.153 -3.161 1.554 1.00 0.12 H new ATOM 0 HZ PHE A 68 -1.879 -4.525 1.639 1.00 0.10 H new ATOM 530 N CYS A 69 1.009 -1.438 -5.085 1.00 0.07 N ATOM 531 CA CYS A 69 2.283 -1.772 -5.587 1.00 0.07 C ATOM 532 C CYS A 69 3.219 -0.618 -5.328 1.00 0.06 C ATOM 533 O CYS A 69 2.775 0.460 -4.930 1.00 0.06 O ATOM 534 CB CYS A 69 2.183 -2.024 -7.089 1.00 0.09 C ATOM 535 SG CYS A 69 0.965 -3.277 -7.545 1.00 0.12 S ATOM 0 H CYS A 69 0.591 -0.634 -5.554 1.00 0.07 H new ATOM 0 HA CYS A 69 2.658 -2.671 -5.097 1.00 0.07 H new ATOM 0 HB2 CYS A 69 1.930 -1.088 -7.588 1.00 0.09 H new ATOM 0 HB3 CYS A 69 3.161 -2.330 -7.461 1.00 0.09 H new ATOM 0 HG CYS A 69 -0.215 -2.897 -7.155 1.00 0.12 H new ATOM 541 N CYS A 70 4.493 -0.848 -5.534 1.00 0.05 N ATOM 542 CA CYS A 70 5.486 0.178 -5.380 1.00 0.05 C ATOM 543 C CYS A 70 5.302 1.255 -6.442 1.00 0.06 C ATOM 544 O CYS A 70 4.931 0.987 -7.583 1.00 0.08 O ATOM 545 CB CYS A 70 6.888 -0.450 -5.386 1.00 0.05 C ATOM 546 SG CYS A 70 8.326 0.673 -5.409 1.00 0.06 S ATOM 0 H CYS A 70 4.867 -1.755 -5.814 1.00 0.05 H new ATOM 0 HA CYS A 70 5.366 0.674 -4.417 1.00 0.05 H new ATOM 0 HB2 CYS A 70 6.974 -1.085 -4.504 1.00 0.05 H new ATOM 0 HB3 CYS A 70 6.959 -1.102 -6.257 1.00 0.05 H new ATOM 551 N LYS A 71 5.518 2.458 -6.030 1.00 0.09 N ATOM 552 CA LYS A 71 5.328 3.618 -6.861 1.00 0.11 C ATOM 553 C LYS A 71 6.515 3.825 -7.804 1.00 0.12 C ATOM 554 O LYS A 71 6.449 4.623 -8.746 1.00 0.16 O ATOM 555 CB LYS A 71 5.139 4.845 -5.982 1.00 0.14 C ATOM 556 CG LYS A 71 4.497 5.989 -6.714 1.00 0.17 C ATOM 557 CD LYS A 71 3.044 5.691 -7.012 1.00 0.30 C ATOM 558 CE LYS A 71 2.649 6.280 -8.330 1.00 0.55 C ATOM 559 NZ LYS A 71 2.824 7.753 -8.377 1.00 1.33 N ATOM 0 H LYS A 71 5.839 2.677 -5.087 1.00 0.09 H new ATOM 0 HA LYS A 71 4.439 3.464 -7.472 1.00 0.11 H new ATOM 0 HB2 LYS A 71 4.525 4.579 -5.121 1.00 0.14 H new ATOM 0 HB3 LYS A 71 6.108 5.163 -5.596 1.00 0.14 H new ATOM 0 HG2 LYS A 71 4.571 6.897 -6.115 1.00 0.17 H new ATOM 0 HG3 LYS A 71 5.032 6.177 -7.645 1.00 0.17 H new ATOM 0 HD2 LYS A 71 2.883 4.613 -7.026 1.00 0.30 H new ATOM 0 HD3 LYS A 71 2.413 6.098 -6.221 1.00 0.30 H new ATOM 0 HE2 LYS A 71 3.244 5.823 -9.120 1.00 0.55 H new ATOM 0 HE3 LYS A 71 1.607 6.036 -8.534 1.00 0.55 H new ATOM 0 HZ1 LYS A 71 2.367 8.130 -9.232 1.00 1.33 H new ATOM 0 HZ2 LYS A 71 2.390 8.181 -7.535 1.00 1.33 H new ATOM 0 HZ3 LYS A 71 3.838 7.982 -8.398 1.00 1.33 H new ATOM 573 N HIS A 72 7.605 3.135 -7.549 1.00 0.11 N ATOM 574 CA HIS A 72 8.763 3.259 -8.413 1.00 0.12 C ATOM 575 C HIS A 72 8.848 2.052 -9.343 1.00 0.11 C ATOM 576 O HIS A 72 9.246 2.176 -10.500 1.00 0.13 O ATOM 577 CB HIS A 72 10.049 3.437 -7.600 1.00 0.13 C ATOM 578 CG HIS A 72 11.243 3.888 -8.410 1.00 0.18 C ATOM 579 ND1 HIS A 72 11.599 5.208 -8.462 1.00 0.24 N ATOM 580 CD2 HIS A 72 12.137 3.167 -9.127 1.00 0.20 C ATOM 581 CE1 HIS A 72 12.697 5.264 -9.193 1.00 0.27 C ATOM 582 NE2 HIS A 72 13.056 4.056 -9.619 1.00 0.26 N ATOM 0 H HIS A 72 7.716 2.492 -6.765 1.00 0.11 H new ATOM 0 HA HIS A 72 8.649 4.155 -9.023 1.00 0.12 H new ATOM 0 HB2 HIS A 72 9.866 4.164 -6.809 1.00 0.13 H new ATOM 0 HB3 HIS A 72 10.291 2.492 -7.114 1.00 0.13 H new ATOM 0 HD2 HIS A 72 12.127 2.098 -9.281 1.00 0.20 H new ATOM 0 HE1 HIS A 72 13.235 6.174 -9.416 1.00 0.27 H new ATOM 0 HE2 HIS A 72 13.863 3.834 -10.202 1.00 0.26 H new ATOM 590 N CYS A 73 8.436 0.902 -8.854 1.00 0.09 N ATOM 591 CA CYS A 73 8.420 -0.288 -9.638 1.00 0.09 C ATOM 592 C CYS A 73 7.066 -0.918 -9.410 1.00 0.08 C ATOM 593 O CYS A 73 6.639 -0.965 -8.276 1.00 0.07 O ATOM 594 CB CYS A 73 9.555 -1.219 -9.194 1.00 0.10 C ATOM 595 SG CYS A 73 9.396 -2.021 -7.568 1.00 0.08 S ATOM 0 H CYS A 73 8.104 0.778 -7.897 1.00 0.09 H new ATOM 0 HA CYS A 73 8.575 -0.086 -10.698 1.00 0.09 H new ATOM 0 HB2 CYS A 73 9.662 -2.001 -9.946 1.00 0.10 H new ATOM 0 HB3 CYS A 73 10.482 -0.645 -9.197 1.00 0.10 H new ATOM 600 N HIS A 74 6.366 -1.401 -10.428 1.00 0.10 N ATOM 601 CA HIS A 74 4.991 -1.925 -10.192 1.00 0.10 C ATOM 602 C HIS A 74 5.038 -3.353 -9.621 1.00 0.10 C ATOM 603 O HIS A 74 4.440 -4.300 -10.146 1.00 0.13 O ATOM 604 CB HIS A 74 4.110 -1.853 -11.446 1.00 0.13 C ATOM 605 CG HIS A 74 2.616 -1.901 -11.155 1.00 1.21 C ATOM 606 ND1 HIS A 74 1.858 -3.047 -11.211 1.00 1.81 N ATOM 607 CD2 HIS A 74 1.747 -0.908 -10.826 1.00 2.26 C ATOM 608 CE1 HIS A 74 0.598 -2.761 -10.938 1.00 2.72 C ATOM 609 NE2 HIS A 74 0.506 -1.475 -10.700 1.00 3.02 N ATOM 0 H HIS A 74 6.693 -1.449 -11.393 1.00 0.10 H new ATOM 0 HA HIS A 74 4.526 -1.275 -9.450 1.00 0.10 H new ATOM 0 HB2 HIS A 74 4.336 -0.932 -11.984 1.00 0.13 H new ATOM 0 HB3 HIS A 74 4.368 -2.680 -12.107 1.00 0.13 H new ATOM 0 HD2 HIS A 74 1.990 0.135 -10.689 1.00 2.26 H new ATOM 0 HE1 HIS A 74 -0.219 -3.467 -10.915 1.00 2.72 H new ATOM 0 HE2 HIS A 74 -0.351 -0.977 -10.460 1.00 3.02 H new ATOM 618 N THR A 75 5.770 -3.459 -8.567 1.00 0.10 N ATOM 619 CA THR A 75 5.934 -4.627 -7.785 1.00 0.10 C ATOM 620 C THR A 75 4.738 -4.760 -6.845 1.00 0.10 C ATOM 621 O THR A 75 4.472 -3.856 -6.027 1.00 0.10 O ATOM 622 CB THR A 75 7.298 -4.514 -7.023 1.00 0.10 C ATOM 623 OG1 THR A 75 8.380 -5.057 -7.782 1.00 0.11 O ATOM 624 CG2 THR A 75 7.290 -5.044 -5.601 1.00 0.10 C ATOM 0 H THR A 75 6.308 -2.671 -8.206 1.00 0.10 H new ATOM 0 HA THR A 75 5.966 -5.529 -8.396 1.00 0.10 H new ATOM 0 HB THR A 75 7.457 -3.441 -6.915 1.00 0.10 H new ATOM 0 HG1 THR A 75 9.033 -4.351 -7.972 1.00 0.11 H new ATOM 0 HG21 THR A 75 8.280 -4.920 -5.161 1.00 0.10 H new ATOM 0 HG22 THR A 75 6.559 -4.492 -5.011 1.00 0.10 H new ATOM 0 HG23 THR A 75 7.026 -6.102 -5.608 1.00 0.10 H new ATOM 632 N LYS A 76 3.987 -5.834 -7.021 1.00 0.11 N ATOM 633 CA LYS A 76 2.815 -6.117 -6.226 1.00 0.11 C ATOM 634 C LYS A 76 3.285 -6.610 -4.860 1.00 0.11 C ATOM 635 O LYS A 76 3.526 -7.793 -4.639 1.00 0.16 O ATOM 636 CB LYS A 76 1.921 -7.134 -6.982 1.00 0.13 C ATOM 637 CG LYS A 76 0.468 -7.292 -6.477 1.00 0.86 C ATOM 638 CD LYS A 76 0.334 -8.127 -5.207 1.00 1.59 C ATOM 639 CE LYS A 76 0.744 -9.583 -5.431 1.00 2.07 C ATOM 640 NZ LYS A 76 -0.050 -10.245 -6.507 1.00 2.61 N ATOM 0 H LYS A 76 4.181 -6.540 -7.731 1.00 0.11 H new ATOM 0 HA LYS A 76 2.201 -5.231 -6.064 1.00 0.11 H new ATOM 0 HB2 LYS A 76 1.886 -6.842 -8.032 1.00 0.13 H new ATOM 0 HB3 LYS A 76 2.404 -8.110 -6.938 1.00 0.13 H new ATOM 0 HG2 LYS A 76 0.050 -6.302 -6.293 1.00 0.86 H new ATOM 0 HG3 LYS A 76 -0.131 -7.750 -7.264 1.00 0.86 H new ATOM 0 HD2 LYS A 76 0.953 -7.693 -4.421 1.00 1.59 H new ATOM 0 HD3 LYS A 76 -0.698 -8.091 -4.857 1.00 1.59 H new ATOM 0 HE2 LYS A 76 1.802 -9.623 -5.689 1.00 2.07 H new ATOM 0 HE3 LYS A 76 0.622 -10.138 -4.501 1.00 2.07 H new ATOM 0 HZ1 LYS A 76 0.106 -11.273 -6.472 1.00 2.61 H new ATOM 0 HZ2 LYS A 76 -1.061 -10.044 -6.367 1.00 2.61 H new ATOM 0 HZ3 LYS A 76 0.250 -9.881 -7.434 1.00 2.61 H new ATOM 654 N LEU A 77 3.482 -5.655 -4.008 1.00 0.07 N ATOM 655 CA LEU A 77 3.996 -5.808 -2.654 1.00 0.06 C ATOM 656 C LEU A 77 2.917 -5.806 -1.613 1.00 0.06 C ATOM 657 O LEU A 77 3.182 -5.704 -0.417 1.00 0.07 O ATOM 658 CB LEU A 77 5.014 -4.701 -2.436 1.00 0.05 C ATOM 659 CG LEU A 77 4.519 -3.242 -2.707 1.00 0.04 C ATOM 660 CD1 LEU A 77 3.533 -2.694 -1.697 1.00 0.05 C ATOM 661 CD2 LEU A 77 5.682 -2.354 -2.775 1.00 0.04 C ATOM 0 H LEU A 77 3.281 -4.682 -4.238 1.00 0.07 H new ATOM 0 HA LEU A 77 4.467 -6.785 -2.546 1.00 0.06 H new ATOM 0 HB2 LEU A 77 5.366 -4.757 -1.406 1.00 0.05 H new ATOM 0 HB3 LEU A 77 5.874 -4.895 -3.077 1.00 0.05 H new ATOM 0 HG LEU A 77 3.974 -3.284 -3.650 1.00 0.04 H new ATOM 0 HD11 LEU A 77 3.253 -1.678 -1.976 1.00 0.05 H new ATOM 0 HD12 LEU A 77 2.643 -3.323 -1.679 1.00 0.05 H new ATOM 0 HD13 LEU A 77 3.992 -2.686 -0.708 1.00 0.05 H new ATOM 0 HD21 LEU A 77 5.350 -1.333 -2.964 1.00 0.04 H new ATOM 0 HD22 LEU A 77 6.223 -2.391 -1.830 1.00 0.04 H new ATOM 0 HD23 LEU A 77 6.339 -2.677 -3.582 1.00 0.04 H new ATOM 673 N SER A 78 1.727 -5.886 -2.079 1.00 0.06 N ATOM 674 CA SER A 78 0.570 -5.849 -1.278 1.00 0.07 C ATOM 675 C SER A 78 0.587 -6.910 -0.168 1.00 0.07 C ATOM 676 O SER A 78 1.016 -8.045 -0.389 1.00 0.08 O ATOM 677 CB SER A 78 -0.575 -6.110 -2.186 1.00 0.07 C ATOM 678 OG SER A 78 -0.448 -5.355 -3.388 1.00 0.08 O ATOM 0 H SER A 78 1.528 -5.983 -3.075 1.00 0.06 H new ATOM 0 HA SER A 78 0.503 -4.881 -0.782 1.00 0.07 H new ATOM 0 HB2 SER A 78 -0.623 -7.173 -2.422 1.00 0.07 H new ATOM 0 HB3 SER A 78 -1.508 -5.852 -1.686 1.00 0.07 H new ATOM 0 HG SER A 78 -0.015 -4.498 -3.192 1.00 0.08 H new ATOM 684 N LEU A 79 0.138 -6.467 1.008 1.00 0.08 N ATOM 685 CA LEU A 79 -0.092 -7.240 2.236 1.00 0.09 C ATOM 686 C LEU A 79 0.853 -8.424 2.457 1.00 0.13 C ATOM 687 O LEU A 79 0.659 -9.506 1.914 1.00 0.18 O ATOM 688 CB LEU A 79 -1.551 -7.657 2.331 1.00 0.10 C ATOM 689 CG LEU A 79 -2.238 -7.404 3.692 1.00 0.11 C ATOM 690 CD1 LEU A 79 -1.563 -8.154 4.820 1.00 0.11 C ATOM 691 CD2 LEU A 79 -2.272 -5.919 4.006 1.00 0.14 C ATOM 0 H LEU A 79 -0.093 -5.482 1.139 1.00 0.08 H new ATOM 0 HA LEU A 79 0.150 -6.562 3.054 1.00 0.09 H new ATOM 0 HB2 LEU A 79 -2.111 -7.128 1.559 1.00 0.10 H new ATOM 0 HB3 LEU A 79 -1.620 -8.721 2.103 1.00 0.10 H new ATOM 0 HG LEU A 79 -3.258 -7.779 3.608 1.00 0.11 H new ATOM 0 HD11 LEU A 79 -2.080 -7.945 5.756 1.00 0.11 H new ATOM 0 HD12 LEU A 79 -1.597 -9.224 4.617 1.00 0.11 H new ATOM 0 HD13 LEU A 79 -0.524 -7.833 4.900 1.00 0.11 H new ATOM 0 HD21 LEU A 79 -2.760 -5.762 4.968 1.00 0.14 H new ATOM 0 HD22 LEU A 79 -1.254 -5.533 4.048 1.00 0.14 H new ATOM 0 HD23 LEU A 79 -2.827 -5.395 3.228 1.00 0.14 H new ATOM 703 N GLY A 80 1.832 -8.219 3.283 1.00 0.19 N ATOM 704 CA GLY A 80 2.777 -9.252 3.577 1.00 0.24 C ATOM 705 C GLY A 80 4.105 -8.644 3.838 1.00 0.24 C ATOM 706 O GLY A 80 4.646 -8.746 4.939 1.00 0.29 O ATOM 0 H GLY A 80 1.998 -7.338 3.769 1.00 0.19 H new ATOM 0 HA2 GLY A 80 2.449 -9.824 4.445 1.00 0.24 H new ATOM 0 HA3 GLY A 80 2.842 -9.950 2.742 1.00 0.24 H new ATOM 710 N SER A 81 4.629 -7.991 2.842 1.00 0.20 N ATOM 711 CA SER A 81 5.842 -7.261 2.985 1.00 0.19 C ATOM 712 C SER A 81 5.800 -6.019 2.112 1.00 0.13 C ATOM 713 O SER A 81 5.958 -6.092 0.891 1.00 0.13 O ATOM 714 CB SER A 81 7.026 -8.177 2.648 1.00 0.24 C ATOM 715 OG SER A 81 6.790 -8.934 1.460 1.00 0.26 O ATOM 0 H SER A 81 4.222 -7.953 1.908 1.00 0.20 H new ATOM 0 HA SER A 81 5.967 -6.925 4.014 1.00 0.19 H new ATOM 0 HB2 SER A 81 7.927 -7.576 2.523 1.00 0.24 H new ATOM 0 HB3 SER A 81 7.209 -8.856 3.481 1.00 0.24 H new ATOM 0 HG SER A 81 6.420 -8.348 0.767 1.00 0.26 H new ATOM 721 N TYR A 82 5.602 -4.883 2.735 1.00 0.10 N ATOM 722 CA TYR A 82 5.493 -3.661 2.027 1.00 0.06 C ATOM 723 C TYR A 82 6.059 -2.543 2.854 1.00 0.09 C ATOM 724 O TYR A 82 6.359 -2.730 4.034 1.00 0.11 O ATOM 725 CB TYR A 82 4.021 -3.388 1.626 1.00 0.06 C ATOM 726 CG TYR A 82 3.018 -3.115 2.743 1.00 0.08 C ATOM 727 CD1 TYR A 82 3.094 -1.949 3.472 1.00 0.17 C ATOM 728 CD2 TYR A 82 1.956 -3.980 3.007 1.00 0.12 C ATOM 729 CE1 TYR A 82 2.175 -1.632 4.424 1.00 0.18 C ATOM 730 CE2 TYR A 82 1.026 -3.671 3.985 1.00 0.13 C ATOM 731 CZ TYR A 82 1.146 -2.491 4.684 1.00 0.15 C ATOM 732 OH TYR A 82 0.209 -2.148 5.622 1.00 0.15 O ATOM 0 H TYR A 82 5.514 -4.795 3.747 1.00 0.10 H new ATOM 0 HA TYR A 82 6.070 -3.729 1.105 1.00 0.06 H new ATOM 0 HB2 TYR A 82 4.011 -2.533 0.951 1.00 0.06 H new ATOM 0 HB3 TYR A 82 3.664 -4.247 1.058 1.00 0.06 H new ATOM 0 HD1 TYR A 82 3.908 -1.265 3.282 1.00 0.17 H new ATOM 0 HD2 TYR A 82 1.859 -4.897 2.445 1.00 0.12 H new ATOM 0 HE1 TYR A 82 2.259 -0.705 4.972 1.00 0.18 H new ATOM 0 HE2 TYR A 82 0.213 -4.350 4.198 1.00 0.13 H new ATOM 0 HH TYR A 82 -0.069 -1.219 5.482 1.00 0.15 H new ATOM 742 N ALA A 83 6.250 -1.429 2.234 1.00 0.11 N ATOM 743 CA ALA A 83 6.648 -0.240 2.916 1.00 0.15 C ATOM 744 C ALA A 83 5.740 0.879 2.441 1.00 0.11 C ATOM 745 O ALA A 83 5.689 1.180 1.265 1.00 0.13 O ATOM 746 CB ALA A 83 8.096 0.066 2.619 1.00 0.21 C ATOM 0 H ALA A 83 6.133 -1.314 1.227 1.00 0.11 H new ATOM 0 HA ALA A 83 6.558 -0.357 3.996 1.00 0.15 H new ATOM 0 HB1 ALA A 83 8.391 0.975 3.144 1.00 0.21 H new ATOM 0 HB2 ALA A 83 8.719 -0.764 2.953 1.00 0.21 H new ATOM 0 HB3 ALA A 83 8.225 0.208 1.546 1.00 0.21 H new ATOM 752 N ALA A 84 5.015 1.472 3.317 1.00 0.13 N ATOM 753 CA ALA A 84 4.078 2.480 2.900 1.00 0.15 C ATOM 754 C ALA A 84 4.450 3.832 3.440 1.00 0.18 C ATOM 755 O ALA A 84 4.986 3.950 4.552 1.00 0.22 O ATOM 756 CB ALA A 84 2.662 2.104 3.301 1.00 0.20 C ATOM 0 H ALA A 84 5.042 1.288 4.320 1.00 0.13 H new ATOM 0 HA ALA A 84 4.117 2.538 1.812 1.00 0.15 H new ATOM 0 HB1 ALA A 84 1.972 2.882 2.974 1.00 0.20 H new ATOM 0 HB2 ALA A 84 2.390 1.158 2.832 1.00 0.20 H new ATOM 0 HB3 ALA A 84 2.606 2.001 4.385 1.00 0.20 H new ATOM 762 N LEU A 85 4.214 4.838 2.653 1.00 0.21 N ATOM 763 CA LEU A 85 4.423 6.183 3.047 1.00 0.26 C ATOM 764 C LEU A 85 3.181 6.931 2.673 1.00 0.24 C ATOM 765 O LEU A 85 2.446 6.494 1.783 1.00 0.22 O ATOM 766 CB LEU A 85 5.616 6.795 2.289 1.00 0.33 C ATOM 767 CG LEU A 85 5.956 8.231 2.642 1.00 0.43 C ATOM 768 CD1 LEU A 85 6.597 8.314 3.983 1.00 0.53 C ATOM 769 CD2 LEU A 85 6.830 8.881 1.614 1.00 0.65 C ATOM 0 H LEU A 85 3.864 4.736 1.701 1.00 0.21 H new ATOM 0 HA LEU A 85 4.635 6.238 4.115 1.00 0.26 H new ATOM 0 HB2 LEU A 85 6.495 6.177 2.474 1.00 0.33 H new ATOM 0 HB3 LEU A 85 5.409 6.743 1.220 1.00 0.33 H new ATOM 0 HG LEU A 85 5.012 8.776 2.664 1.00 0.43 H new ATOM 0 HD11 LEU A 85 6.830 9.354 4.211 1.00 0.53 H new ATOM 0 HD12 LEU A 85 5.915 7.921 4.737 1.00 0.53 H new ATOM 0 HD13 LEU A 85 7.516 7.727 3.984 1.00 0.53 H new ATOM 0 HD21 LEU A 85 7.044 9.907 1.914 1.00 0.65 H new ATOM 0 HD22 LEU A 85 7.764 8.326 1.527 1.00 0.65 H new ATOM 0 HD23 LEU A 85 6.319 8.884 0.651 1.00 0.65 H new ATOM 781 N HIS A 86 2.911 8.002 3.384 1.00 0.28 N ATOM 782 CA HIS A 86 1.851 8.924 3.017 1.00 0.27 C ATOM 783 C HIS A 86 1.964 9.264 1.535 1.00 0.28 C ATOM 784 O HIS A 86 2.990 9.761 1.080 1.00 0.34 O ATOM 785 CB HIS A 86 1.926 10.213 3.888 1.00 0.33 C ATOM 786 CG HIS A 86 3.325 10.798 4.078 1.00 0.41 C ATOM 787 ND1 HIS A 86 3.978 10.773 5.280 1.00 0.49 N ATOM 788 CD2 HIS A 86 4.184 11.404 3.219 1.00 0.45 C ATOM 789 CE1 HIS A 86 5.157 11.331 5.152 1.00 0.56 C ATOM 790 NE2 HIS A 86 5.304 11.725 3.918 1.00 0.54 N ATOM 0 H HIS A 86 3.416 8.261 4.231 1.00 0.28 H new ATOM 0 HA HIS A 86 0.885 8.453 3.198 1.00 0.27 H new ATOM 0 HB2 HIS A 86 1.291 10.974 3.435 1.00 0.33 H new ATOM 0 HB3 HIS A 86 1.507 9.992 4.870 1.00 0.33 H new ATOM 0 HD2 HIS A 86 4.009 11.596 2.171 1.00 0.45 H new ATOM 0 HE1 HIS A 86 5.887 11.446 5.940 1.00 0.56 H new ATOM 0 HE2 HIS A 86 6.125 12.197 3.539 1.00 0.54 H new ATOM 799 N GLY A 87 0.953 8.936 0.796 1.00 0.26 N ATOM 800 CA GLY A 87 0.973 9.204 -0.601 1.00 0.32 C ATOM 801 C GLY A 87 1.369 8.011 -1.444 1.00 0.26 C ATOM 802 O GLY A 87 0.628 7.634 -2.352 1.00 0.26 O ATOM 0 H GLY A 87 0.106 8.483 1.138 1.00 0.26 H new ATOM 0 HA2 GLY A 87 -0.015 9.545 -0.911 1.00 0.32 H new ATOM 0 HA3 GLY A 87 1.667 10.021 -0.795 1.00 0.32 H new ATOM 806 N GLU A 88 2.485 7.364 -1.127 1.00 0.22 N ATOM 807 CA GLU A 88 3.025 6.352 -2.028 1.00 0.18 C ATOM 808 C GLU A 88 3.381 5.069 -1.307 1.00 0.15 C ATOM 809 O GLU A 88 3.900 5.080 -0.194 1.00 0.15 O ATOM 810 CB GLU A 88 4.264 6.902 -2.753 1.00 0.17 C ATOM 811 CG GLU A 88 3.994 8.221 -3.458 1.00 0.20 C ATOM 812 CD GLU A 88 5.225 8.884 -3.985 1.00 0.21 C ATOM 813 OE1 GLU A 88 5.806 8.398 -4.961 1.00 0.26 O ATOM 814 OE2 GLU A 88 5.604 9.951 -3.462 1.00 0.26 O ATOM 0 H GLU A 88 3.023 7.516 -0.274 1.00 0.22 H new ATOM 0 HA GLU A 88 2.245 6.115 -2.751 1.00 0.18 H new ATOM 0 HB2 GLU A 88 5.071 7.038 -2.033 1.00 0.17 H new ATOM 0 HB3 GLU A 88 4.608 6.169 -3.482 1.00 0.17 H new ATOM 0 HG2 GLU A 88 3.304 8.047 -4.284 1.00 0.20 H new ATOM 0 HG3 GLU A 88 3.496 8.898 -2.764 1.00 0.20 H new ATOM 821 N PHE A 89 3.123 3.975 -1.963 1.00 0.13 N ATOM 822 CA PHE A 89 3.430 2.675 -1.455 1.00 0.10 C ATOM 823 C PHE A 89 4.702 2.299 -2.146 1.00 0.09 C ATOM 824 O PHE A 89 4.837 2.511 -3.351 1.00 0.09 O ATOM 825 CB PHE A 89 2.278 1.710 -1.797 1.00 0.09 C ATOM 826 CG PHE A 89 0.968 2.233 -1.273 1.00 0.09 C ATOM 827 CD1 PHE A 89 0.229 3.136 -2.035 1.00 0.14 C ATOM 828 CD2 PHE A 89 0.506 1.897 -0.007 1.00 0.18 C ATOM 829 CE1 PHE A 89 -0.930 3.680 -1.557 1.00 0.19 C ATOM 830 CE2 PHE A 89 -0.650 2.454 0.476 1.00 0.22 C ATOM 831 CZ PHE A 89 -1.365 3.351 -0.310 1.00 0.14 C ATOM 0 H PHE A 89 2.685 3.964 -2.884 1.00 0.13 H new ATOM 0 HA PHE A 89 3.547 2.642 -0.372 1.00 0.10 H new ATOM 0 HB2 PHE A 89 2.216 1.579 -2.877 1.00 0.09 H new ATOM 0 HB3 PHE A 89 2.480 0.729 -1.368 1.00 0.09 H new ATOM 0 HD1 PHE A 89 0.578 3.410 -3.020 1.00 0.14 H new ATOM 0 HD2 PHE A 89 1.059 1.195 0.599 1.00 0.18 H new ATOM 0 HE1 PHE A 89 -1.498 4.368 -2.166 1.00 0.19 H new ATOM 0 HE2 PHE A 89 -1.004 2.197 1.463 1.00 0.22 H new ATOM 0 HZ PHE A 89 -2.274 3.791 0.073 1.00 0.14 H new ATOM 841 N TYR A 90 5.634 1.810 -1.435 1.00 0.08 N ATOM 842 CA TYR A 90 6.929 1.645 -1.979 1.00 0.08 C ATOM 843 C TYR A 90 7.434 0.290 -1.565 1.00 0.06 C ATOM 844 O TYR A 90 6.997 -0.262 -0.564 1.00 0.08 O ATOM 845 CB TYR A 90 7.784 2.735 -1.358 1.00 0.09 C ATOM 846 CG TYR A 90 8.377 3.737 -2.305 1.00 0.10 C ATOM 847 CD1 TYR A 90 7.555 4.642 -2.976 1.00 0.15 C ATOM 848 CD2 TYR A 90 9.741 3.827 -2.506 1.00 0.13 C ATOM 849 CE1 TYR A 90 8.081 5.593 -3.812 1.00 0.22 C ATOM 850 CE2 TYR A 90 10.273 4.776 -3.344 1.00 0.20 C ATOM 851 CZ TYR A 90 9.442 5.656 -3.995 1.00 0.15 C ATOM 852 OH TYR A 90 9.977 6.610 -4.819 1.00 0.34 O ATOM 0 H TYR A 90 5.530 1.512 -0.465 1.00 0.08 H new ATOM 0 HA TYR A 90 6.946 1.712 -3.067 1.00 0.08 H new ATOM 0 HB2 TYR A 90 7.177 3.271 -0.628 1.00 0.09 H new ATOM 0 HB3 TYR A 90 8.597 2.260 -0.809 1.00 0.09 H new ATOM 0 HD1 TYR A 90 6.485 4.593 -2.835 1.00 0.15 H new ATOM 0 HD2 TYR A 90 10.400 3.140 -1.996 1.00 0.13 H new ATOM 0 HE1 TYR A 90 7.431 6.288 -4.323 1.00 0.22 H new ATOM 0 HE2 TYR A 90 11.342 4.831 -3.491 1.00 0.20 H new ATOM 0 HH TYR A 90 10.702 7.076 -4.353 1.00 0.34 H new ATOM 862 N CYS A 91 8.298 -0.290 -2.335 1.00 0.05 N ATOM 863 CA CYS A 91 8.827 -1.552 -1.926 1.00 0.05 C ATOM 864 C CYS A 91 9.921 -1.282 -0.945 1.00 0.08 C ATOM 865 O CYS A 91 10.539 -0.213 -1.033 1.00 0.08 O ATOM 866 CB CYS A 91 9.349 -2.385 -3.107 1.00 0.05 C ATOM 867 SG CYS A 91 10.768 -1.677 -3.948 1.00 0.06 S ATOM 0 H CYS A 91 8.644 0.074 -3.223 1.00 0.05 H new ATOM 0 HA CYS A 91 8.031 -2.144 -1.474 1.00 0.05 H new ATOM 0 HB2 CYS A 91 9.615 -3.378 -2.745 1.00 0.05 H new ATOM 0 HB3 CYS A 91 8.542 -2.514 -3.829 1.00 0.05 H new ATOM 872 N LYS A 92 10.170 -2.181 -0.033 1.00 0.11 N ATOM 873 CA LYS A 92 11.197 -1.956 0.971 1.00 0.13 C ATOM 874 C LYS A 92 12.584 -1.554 0.354 1.00 0.13 C ATOM 875 O LYS A 92 13.180 -0.580 0.830 1.00 0.14 O ATOM 876 CB LYS A 92 11.322 -3.167 1.903 1.00 0.17 C ATOM 877 CG LYS A 92 10.034 -3.517 2.641 1.00 0.24 C ATOM 878 CD LYS A 92 10.227 -4.690 3.591 1.00 0.30 C ATOM 879 CE LYS A 92 8.921 -5.067 4.270 1.00 1.36 C ATOM 880 NZ LYS A 92 9.088 -6.166 5.254 1.00 2.19 N ATOM 0 H LYS A 92 9.684 -3.074 0.044 1.00 0.11 H new ATOM 0 HA LYS A 92 10.876 -1.099 1.563 1.00 0.13 H new ATOM 0 HB2 LYS A 92 11.640 -4.031 1.319 1.00 0.17 H new ATOM 0 HB3 LYS A 92 12.106 -2.970 2.634 1.00 0.17 H new ATOM 0 HG2 LYS A 92 9.689 -2.648 3.202 1.00 0.24 H new ATOM 0 HG3 LYS A 92 9.255 -3.759 1.918 1.00 0.24 H new ATOM 0 HD2 LYS A 92 10.615 -5.547 3.041 1.00 0.30 H new ATOM 0 HD3 LYS A 92 10.971 -4.432 4.345 1.00 0.30 H new ATOM 0 HE2 LYS A 92 8.511 -4.192 4.774 1.00 1.36 H new ATOM 0 HE3 LYS A 92 8.196 -5.368 3.514 1.00 1.36 H new ATOM 0 HZ1 LYS A 92 8.169 -6.385 5.689 1.00 2.19 H new ATOM 0 HZ2 LYS A 92 9.453 -7.012 4.771 1.00 2.19 H new ATOM 0 HZ3 LYS A 92 9.759 -5.872 5.992 1.00 2.19 H new ATOM 894 N PRO A 93 13.100 -2.228 -0.741 1.00 0.13 N ATOM 895 CA PRO A 93 14.372 -1.819 -1.362 1.00 0.14 C ATOM 896 C PRO A 93 14.349 -0.367 -1.871 1.00 0.13 C ATOM 897 O PRO A 93 15.267 0.413 -1.587 1.00 0.14 O ATOM 898 CB PRO A 93 14.538 -2.768 -2.541 1.00 0.14 C ATOM 899 CG PRO A 93 13.686 -3.948 -2.221 1.00 0.14 C ATOM 900 CD PRO A 93 12.539 -3.433 -1.419 1.00 0.13 C ATOM 0 HA PRO A 93 15.186 -1.864 -0.639 1.00 0.14 H new ATOM 0 HB2 PRO A 93 14.223 -2.297 -3.472 1.00 0.14 H new ATOM 0 HB3 PRO A 93 15.581 -3.059 -2.668 1.00 0.14 H new ATOM 0 HG2 PRO A 93 13.336 -4.433 -3.132 1.00 0.14 H new ATOM 0 HG3 PRO A 93 14.249 -4.693 -1.659 1.00 0.14 H new ATOM 0 HD2 PRO A 93 11.689 -3.178 -2.052 1.00 0.13 H new ATOM 0 HD3 PRO A 93 12.189 -4.172 -0.699 1.00 0.13 H new ATOM 908 N HIS A 94 13.308 0.004 -2.611 1.00 0.11 N ATOM 909 CA HIS A 94 13.203 1.372 -3.140 1.00 0.11 C ATOM 910 C HIS A 94 12.989 2.394 -2.047 1.00 0.12 C ATOM 911 O HIS A 94 13.505 3.498 -2.125 1.00 0.13 O ATOM 912 CB HIS A 94 12.128 1.522 -4.241 1.00 0.09 C ATOM 913 CG HIS A 94 12.549 1.029 -5.591 1.00 0.10 C ATOM 914 ND1 HIS A 94 11.640 0.559 -6.519 1.00 0.09 N ATOM 915 CD2 HIS A 94 13.783 1.002 -6.123 1.00 0.12 C ATOM 916 CE1 HIS A 94 12.358 0.251 -7.592 1.00 0.10 C ATOM 917 NE2 HIS A 94 13.664 0.507 -7.393 1.00 0.12 N ATOM 0 H HIS A 94 12.532 -0.610 -2.859 1.00 0.11 H new ATOM 0 HA HIS A 94 14.168 1.570 -3.607 1.00 0.11 H new ATOM 0 HB2 HIS A 94 11.233 0.981 -3.933 1.00 0.09 H new ATOM 0 HB3 HIS A 94 11.853 2.574 -4.322 1.00 0.09 H new ATOM 0 HD2 HIS A 94 14.697 1.313 -5.639 1.00 0.12 H new ATOM 0 HE1 HIS A 94 11.947 -0.153 -8.506 1.00 0.10 H new ATOM 0 HE2 HIS A 94 14.421 0.360 -8.061 1.00 0.12 H new ATOM 925 N PHE A 95 12.268 2.002 -1.018 1.00 0.13 N ATOM 926 CA PHE A 95 11.951 2.865 0.107 1.00 0.16 C ATOM 927 C PHE A 95 13.251 3.288 0.787 1.00 0.19 C ATOM 928 O PHE A 95 13.420 4.438 1.161 1.00 0.22 O ATOM 929 CB PHE A 95 11.073 2.071 1.072 1.00 0.19 C ATOM 930 CG PHE A 95 10.189 2.880 1.965 1.00 0.22 C ATOM 931 CD1 PHE A 95 9.326 3.800 1.429 1.00 0.29 C ATOM 932 CD2 PHE A 95 10.187 2.684 3.327 1.00 0.27 C ATOM 933 CE1 PHE A 95 8.479 4.518 2.219 1.00 0.35 C ATOM 934 CE2 PHE A 95 9.325 3.399 4.139 1.00 0.33 C ATOM 935 CZ PHE A 95 8.469 4.321 3.581 1.00 0.34 C ATOM 0 H PHE A 95 11.879 1.063 -0.935 1.00 0.13 H new ATOM 0 HA PHE A 95 11.421 3.761 -0.217 1.00 0.16 H new ATOM 0 HB2 PHE A 95 10.448 1.394 0.490 1.00 0.19 H new ATOM 0 HB3 PHE A 95 11.719 1.453 1.695 1.00 0.19 H new ATOM 0 HD1 PHE A 95 9.317 3.959 0.361 1.00 0.29 H new ATOM 0 HD2 PHE A 95 10.864 1.966 3.766 1.00 0.27 H new ATOM 0 HE1 PHE A 95 7.814 5.244 1.775 1.00 0.35 H new ATOM 0 HE2 PHE A 95 9.324 3.234 5.206 1.00 0.33 H new ATOM 0 HZ PHE A 95 7.794 4.886 4.207 1.00 0.34 H new ATOM 945 N GLN A 96 14.165 2.340 0.916 1.00 0.20 N ATOM 946 CA GLN A 96 15.485 2.587 1.492 1.00 0.23 C ATOM 947 C GLN A 96 16.323 3.525 0.643 1.00 0.23 C ATOM 948 O GLN A 96 16.881 4.477 1.142 1.00 0.26 O ATOM 949 CB GLN A 96 16.235 1.290 1.672 1.00 0.26 C ATOM 950 CG GLN A 96 15.628 0.382 2.699 1.00 0.41 C ATOM 951 CD GLN A 96 16.358 -0.942 2.830 1.00 0.70 C ATOM 952 OE1 GLN A 96 16.400 -1.534 3.905 1.00 1.18 O ATOM 953 NE2 GLN A 96 16.904 -1.431 1.753 1.00 1.58 N ATOM 0 H GLN A 96 14.016 1.374 0.625 1.00 0.20 H new ATOM 0 HA GLN A 96 15.316 3.062 2.458 1.00 0.23 H new ATOM 0 HB2 GLN A 96 16.275 0.768 0.716 1.00 0.26 H new ATOM 0 HB3 GLN A 96 17.263 1.511 1.958 1.00 0.26 H new ATOM 0 HG2 GLN A 96 15.626 0.886 3.665 1.00 0.41 H new ATOM 0 HG3 GLN A 96 14.587 0.192 2.437 1.00 0.41 H new ATOM 0 HE21 GLN A 96 16.852 -0.914 0.875 1.00 1.58 H new ATOM 0 HE22 GLN A 96 17.384 -2.330 1.788 1.00 1.58 H new ATOM 962 N GLN A 97 16.389 3.261 -0.643 1.00 0.21 N ATOM 963 CA GLN A 97 17.237 4.027 -1.525 1.00 0.22 C ATOM 964 C GLN A 97 16.686 5.435 -1.784 1.00 0.24 C ATOM 965 O GLN A 97 17.374 6.444 -1.573 1.00 0.28 O ATOM 966 CB GLN A 97 17.314 3.276 -2.845 1.00 0.22 C ATOM 967 CG GLN A 97 18.032 1.942 -2.778 1.00 0.27 C ATOM 968 CD GLN A 97 17.832 1.126 -4.038 1.00 0.35 C ATOM 969 OE1 GLN A 97 18.590 1.228 -4.996 1.00 1.06 O ATOM 970 NE2 GLN A 97 16.811 0.309 -4.036 1.00 1.29 N ATOM 0 H GLN A 97 15.862 2.518 -1.102 1.00 0.21 H new ATOM 0 HA GLN A 97 18.216 4.144 -1.060 1.00 0.22 H new ATOM 0 HB2 GLN A 97 16.301 3.109 -3.211 1.00 0.22 H new ATOM 0 HB3 GLN A 97 17.818 3.907 -3.577 1.00 0.22 H new ATOM 0 HG2 GLN A 97 19.097 2.111 -2.621 1.00 0.27 H new ATOM 0 HG3 GLN A 97 17.669 1.378 -1.919 1.00 0.27 H new ATOM 0 HE21 GLN A 97 16.204 0.254 -3.218 1.00 1.29 H new ATOM 0 HE22 GLN A 97 16.622 -0.273 -4.852 1.00 1.29 H new ATOM 979 N LEU A 98 15.446 5.485 -2.189 1.00 0.21 N ATOM 980 CA LEU A 98 14.808 6.715 -2.597 1.00 0.24 C ATOM 981 C LEU A 98 14.336 7.587 -1.448 1.00 0.26 C ATOM 982 O LEU A 98 14.539 8.806 -1.461 1.00 0.32 O ATOM 983 CB LEU A 98 13.672 6.379 -3.525 1.00 0.20 C ATOM 984 CG LEU A 98 14.107 5.809 -4.871 1.00 0.24 C ATOM 985 CD1 LEU A 98 13.004 5.009 -5.461 1.00 0.21 C ATOM 986 CD2 LEU A 98 14.475 6.930 -5.818 1.00 0.28 C ATOM 0 H LEU A 98 14.841 4.666 -2.247 1.00 0.21 H new ATOM 0 HA LEU A 98 15.560 7.318 -3.106 1.00 0.24 H new ATOM 0 HB2 LEU A 98 13.018 5.659 -3.033 1.00 0.20 H new ATOM 0 HB3 LEU A 98 13.082 7.279 -3.699 1.00 0.20 H new ATOM 0 HG LEU A 98 14.977 5.171 -4.715 1.00 0.24 H new ATOM 0 HD11 LEU A 98 13.321 4.605 -6.422 1.00 0.21 H new ATOM 0 HD12 LEU A 98 12.749 4.189 -4.789 1.00 0.21 H new ATOM 0 HD13 LEU A 98 12.130 5.645 -5.605 1.00 0.21 H new ATOM 0 HD21 LEU A 98 14.784 6.511 -6.776 1.00 0.28 H new ATOM 0 HD22 LEU A 98 13.612 7.578 -5.967 1.00 0.28 H new ATOM 0 HD23 LEU A 98 15.295 7.510 -5.394 1.00 0.28 H new ATOM 998 N PHE A 99 13.731 6.989 -0.446 1.00 0.25 N ATOM 999 CA PHE A 99 13.185 7.781 0.632 1.00 0.32 C ATOM 1000 C PHE A 99 14.054 7.762 1.882 1.00 0.35 C ATOM 1001 O PHE A 99 13.980 8.661 2.710 1.00 0.54 O ATOM 1002 CB PHE A 99 11.747 7.365 0.974 1.00 0.35 C ATOM 1003 CG PHE A 99 10.679 7.763 -0.020 1.00 0.38 C ATOM 1004 CD1 PHE A 99 10.898 8.751 -0.982 1.00 0.62 C ATOM 1005 CD2 PHE A 99 9.442 7.141 0.011 1.00 0.44 C ATOM 1006 CE1 PHE A 99 9.909 9.095 -1.880 1.00 0.64 C ATOM 1007 CE2 PHE A 99 8.457 7.491 -0.890 1.00 0.47 C ATOM 1008 CZ PHE A 99 8.695 8.469 -1.835 1.00 0.42 C ATOM 0 H PHE A 99 13.606 5.981 -0.355 1.00 0.25 H new ATOM 0 HA PHE A 99 13.170 8.807 0.265 1.00 0.32 H new ATOM 0 HB2 PHE A 99 11.722 6.281 1.087 1.00 0.35 H new ATOM 0 HB3 PHE A 99 11.489 7.792 1.943 1.00 0.35 H new ATOM 0 HD1 PHE A 99 11.854 9.252 -1.024 1.00 0.62 H new ATOM 0 HD2 PHE A 99 9.246 6.375 0.747 1.00 0.44 H new ATOM 0 HE1 PHE A 99 10.094 9.860 -2.620 1.00 0.64 H new ATOM 0 HE2 PHE A 99 7.497 6.998 -0.856 1.00 0.47 H new ATOM 0 HZ PHE A 99 7.922 8.739 -2.539 1.00 0.42 H new ATOM 1018 N LYS A 100 14.880 6.711 1.994 1.00 0.30 N ATOM 1019 CA LYS A 100 15.802 6.489 3.109 1.00 0.37 C ATOM 1020 C LYS A 100 15.068 6.431 4.433 1.00 0.60 C ATOM 1021 O LYS A 100 15.577 6.844 5.475 1.00 1.48 O ATOM 1022 CB LYS A 100 16.926 7.529 3.116 1.00 0.79 C ATOM 1023 CG LYS A 100 17.823 7.452 1.892 1.00 1.70 C ATOM 1024 CD LYS A 100 18.906 8.508 1.913 1.00 2.17 C ATOM 1025 CE LYS A 100 19.854 8.343 0.734 1.00 3.02 C ATOM 1026 NZ LYS A 100 19.157 8.431 -0.571 1.00 3.68 N ATOM 0 H LYS A 100 14.923 5.974 1.290 1.00 0.30 H new ATOM 0 HA LYS A 100 16.270 5.515 2.965 1.00 0.37 H new ATOM 0 HB2 LYS A 100 16.489 8.526 3.176 1.00 0.79 H new ATOM 0 HB3 LYS A 100 17.532 7.393 4.011 1.00 0.79 H new ATOM 0 HG2 LYS A 100 18.281 6.464 1.840 1.00 1.70 H new ATOM 0 HG3 LYS A 100 17.219 7.571 0.992 1.00 1.70 H new ATOM 0 HD2 LYS A 100 18.453 9.499 1.884 1.00 2.17 H new ATOM 0 HD3 LYS A 100 19.466 8.441 2.846 1.00 2.17 H new ATOM 0 HE2 LYS A 100 20.626 9.111 0.782 1.00 3.02 H new ATOM 0 HE3 LYS A 100 20.358 7.379 0.809 1.00 3.02 H new ATOM 0 HZ1 LYS A 100 19.859 8.483 -1.337 1.00 3.68 H new ATOM 0 HZ2 LYS A 100 18.561 7.589 -0.704 1.00 3.68 H new ATOM 0 HZ3 LYS A 100 18.561 9.283 -0.590 1.00 3.68 H new ATOM 1040 N SER A 101 13.882 5.893 4.381 1.00 0.82 N ATOM 1041 CA SER A 101 13.021 5.839 5.505 1.00 1.14 C ATOM 1042 C SER A 101 13.072 4.500 6.265 1.00 0.92 C ATOM 1043 O SER A 101 13.682 4.427 7.328 1.00 1.67 O ATOM 1044 CB SER A 101 11.634 6.207 5.047 1.00 1.78 C ATOM 1045 OG SER A 101 11.393 5.633 3.767 1.00 2.59 O ATOM 0 H SER A 101 13.490 5.475 3.537 1.00 0.82 H new ATOM 0 HA SER A 101 13.365 6.560 6.247 1.00 1.14 H new ATOM 0 HB2 SER A 101 10.895 5.849 5.764 1.00 1.78 H new ATOM 0 HB3 SER A 101 11.531 7.291 4.997 1.00 1.78 H new ATOM 0 HG SER A 101 10.700 4.944 3.843 1.00 2.59 H new ATOM 1051 N LYS A 102 12.469 3.444 5.733 1.00 1.04 N ATOM 1052 CA LYS A 102 12.428 2.187 6.481 1.00 0.85 C ATOM 1053 C LYS A 102 13.065 1.022 5.712 1.00 0.79 C ATOM 1054 O LYS A 102 14.251 0.774 5.867 1.00 1.68 O ATOM 1055 CB LYS A 102 10.993 1.847 6.935 1.00 1.88 C ATOM 1056 CG LYS A 102 10.902 0.654 7.886 1.00 2.59 C ATOM 1057 CD LYS A 102 11.631 0.934 9.194 1.00 3.33 C ATOM 1058 CE LYS A 102 11.580 -0.260 10.123 1.00 4.31 C ATOM 1059 NZ LYS A 102 12.207 0.027 11.430 1.00 4.85 N ATOM 0 H LYS A 102 12.016 3.426 4.820 1.00 1.04 H new ATOM 0 HA LYS A 102 13.034 2.337 7.375 1.00 0.85 H new ATOM 0 HB2 LYS A 102 10.562 2.721 7.424 1.00 1.88 H new ATOM 0 HB3 LYS A 102 10.384 1.642 6.054 1.00 1.88 H new ATOM 0 HG2 LYS A 102 9.856 0.428 8.091 1.00 2.59 H new ATOM 0 HG3 LYS A 102 11.331 -0.228 7.409 1.00 2.59 H new ATOM 0 HD2 LYS A 102 12.670 1.190 8.985 1.00 3.33 H new ATOM 0 HD3 LYS A 102 11.182 1.798 9.685 1.00 3.33 H new ATOM 0 HE2 LYS A 102 10.542 -0.556 10.276 1.00 4.31 H new ATOM 0 HE3 LYS A 102 12.087 -1.105 9.656 1.00 4.31 H new ATOM 0 HZ1 LYS A 102 12.150 -0.817 12.035 1.00 4.85 H new ATOM 0 HZ2 LYS A 102 13.205 0.284 11.287 1.00 4.85 H new ATOM 0 HZ3 LYS A 102 11.708 0.816 11.889 1.00 4.85 H new ATOM 1073 N GLY A 103 12.300 0.342 4.863 1.00 0.81 N ATOM 1074 CA GLY A 103 12.812 -0.798 4.175 1.00 1.93 C ATOM 1075 C GLY A 103 12.974 -1.996 5.075 1.00 2.25 C ATOM 1076 O GLY A 103 11.987 -2.562 5.538 1.00 2.66 O ATOM 0 H GLY A 103 11.330 0.573 4.648 1.00 0.81 H new ATOM 0 HA2 GLY A 103 12.142 -1.053 3.354 1.00 1.93 H new ATOM 0 HA3 GLY A 103 13.776 -0.548 3.733 1.00 1.93 H new ATOM 1080 N ASN A 104 14.227 -2.337 5.329 1.00 2.63 N ATOM 1081 CA ASN A 104 14.660 -3.471 6.147 1.00 2.95 C ATOM 1082 C ASN A 104 14.546 -4.798 5.381 1.00 3.69 C ATOM 1083 O ASN A 104 13.555 -5.521 5.484 1.00 4.12 O ATOM 1084 CB ASN A 104 13.942 -3.540 7.514 1.00 3.02 C ATOM 1085 CG ASN A 104 14.453 -4.653 8.414 1.00 3.71 C ATOM 1086 OD1 ASN A 104 13.666 -5.294 9.115 1.00 4.38 O ATOM 1087 ND2 ASN A 104 15.750 -4.820 8.502 1.00 4.01 N ATOM 0 H ASN A 104 15.013 -1.807 4.954 1.00 2.63 H new ATOM 0 HA ASN A 104 15.714 -3.302 6.366 1.00 2.95 H new ATOM 0 HB2 ASN A 104 14.062 -2.586 8.027 1.00 3.02 H new ATOM 0 HB3 ASN A 104 12.874 -3.680 7.347 1.00 3.02 H new ATOM 0 HD21 ASN A 104 16.134 -5.495 9.164 1.00 4.01 H new ATOM 0 HD22 ASN A 104 16.376 -4.275 7.909 1.00 4.01 H new ATOM 1094 N TYR A 105 15.547 -5.060 4.563 1.00 4.27 N ATOM 1095 CA TYR A 105 15.697 -6.325 3.847 1.00 5.20 C ATOM 1096 C TYR A 105 17.038 -6.895 4.235 1.00 5.64 C ATOM 1097 O TYR A 105 18.003 -6.807 3.477 1.00 6.11 O ATOM 1098 CB TYR A 105 15.630 -6.117 2.331 1.00 5.97 C ATOM 1099 CG TYR A 105 14.419 -6.734 1.685 1.00 6.72 C ATOM 1100 CD1 TYR A 105 13.219 -6.061 1.651 1.00 7.14 C ATOM 1101 CD2 TYR A 105 14.481 -7.994 1.105 1.00 7.31 C ATOM 1102 CE1 TYR A 105 12.106 -6.616 1.060 1.00 8.08 C ATOM 1103 CE2 TYR A 105 13.370 -8.557 0.511 1.00 8.24 C ATOM 1104 CZ TYR A 105 12.185 -7.860 0.494 1.00 8.62 C ATOM 1105 OH TYR A 105 11.070 -8.408 -0.090 1.00 9.70 O ATOM 0 H TYR A 105 16.294 -4.393 4.370 1.00 4.27 H new ATOM 0 HA TYR A 105 14.887 -7.005 4.111 1.00 5.20 H new ATOM 0 HB2 TYR A 105 15.637 -5.048 2.120 1.00 5.97 H new ATOM 0 HB3 TYR A 105 16.527 -6.538 1.876 1.00 5.97 H new ATOM 0 HD1 TYR A 105 13.149 -5.079 2.096 1.00 7.14 H new ATOM 0 HD2 TYR A 105 15.412 -8.541 1.119 1.00 7.31 H new ATOM 0 HE1 TYR A 105 11.173 -6.072 1.043 1.00 8.08 H new ATOM 0 HE2 TYR A 105 13.431 -9.538 0.063 1.00 8.24 H new ATOM 0 HH TYR A 105 11.290 -9.294 -0.447 1.00 9.70 H new ATOM 1115 N ASP A 106 17.086 -7.431 5.463 1.00 5.76 N ATOM 1116 CA ASP A 106 18.328 -7.877 6.151 1.00 6.37 C ATOM 1117 C ASP A 106 19.308 -6.719 6.255 1.00 7.20 C ATOM 1118 O ASP A 106 20.535 -6.869 6.269 1.00 7.66 O ATOM 1119 CB ASP A 106 18.981 -9.216 5.629 1.00 6.33 C ATOM 1120 CG ASP A 106 19.598 -9.201 4.233 1.00 6.96 C ATOM 1121 OD1 ASP A 106 20.778 -8.807 4.081 1.00 7.31 O ATOM 1122 OD2 ASP A 106 18.950 -9.669 3.280 1.00 7.36 O ATOM 0 H ASP A 106 16.248 -7.574 6.027 1.00 5.76 H new ATOM 0 HA ASP A 106 18.019 -8.172 7.154 1.00 6.37 H new ATOM 0 HB2 ASP A 106 19.756 -9.510 6.336 1.00 6.33 H new ATOM 0 HB3 ASP A 106 18.218 -9.994 5.651 1.00 6.33 H new ATOM 1127 N GLU A 107 18.716 -5.558 6.351 1.00 7.67 N ATOM 1128 CA GLU A 107 19.382 -4.301 6.471 1.00 8.69 C ATOM 1129 C GLU A 107 18.778 -3.601 7.654 1.00 9.33 C ATOM 1130 O GLU A 107 17.649 -3.085 7.526 1.00 9.71 O ATOM 1131 CB GLU A 107 19.172 -3.452 5.212 1.00 9.08 C ATOM 1132 CG GLU A 107 19.759 -4.038 3.950 1.00 9.64 C ATOM 1133 CD GLU A 107 19.497 -3.181 2.750 1.00 10.27 C ATOM 1134 OE1 GLU A 107 20.144 -2.135 2.613 1.00 10.67 O ATOM 1135 OE2 GLU A 107 18.638 -3.543 1.904 1.00 10.54 O ATOM 1136 OXT GLU A 107 19.375 -3.608 8.720 1.00 9.65 O ATOM 0 H GLU A 107 17.700 -5.466 6.347 1.00 7.67 H new ATOM 0 HA GLU A 107 20.455 -4.450 6.596 1.00 8.69 H new ATOM 0 HB2 GLU A 107 18.102 -3.304 5.064 1.00 9.08 H new ATOM 0 HB3 GLU A 107 19.610 -2.468 5.377 1.00 9.08 H new ATOM 0 HG2 GLU A 107 20.834 -4.163 4.076 1.00 9.64 H new ATOM 0 HG3 GLU A 107 19.340 -5.030 3.784 1.00 9.64 H new TER 1143 GLU A 107 HETATM 1144 ZN ZN A 201 -7.239 -0.208 -5.571 1.00 0.07 ZN HETATM 1145 ZN ZN A 202 10.151 -0.624 -5.921 1.00 0.07 ZN