USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 135:sc= 1.28 (180deg=-0.468) USER MOD Set 2.1: A 16 ASN : amide:sc= 0.238 K(o=0.27,f=-0.33) USER MOD Set 2.2: A 37 GLN :FLIP amide:sc= 0.0331 F(o=-0.33!,f=0.27) USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.116 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -1.61! C(o=-1.6!,f=-6.7!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.217 USER MOD Single : A 8 SER OG : rot -36:sc= 0.326 USER MOD Single : A 9 GLN : amide:sc= 0.853 K(o=0.85,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -169:sc= 1.58 (180deg=1.22) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -3.88! C(o=-3.9!,f=-6.8!) USER MOD Single : A 30 HIS : no HD1:sc= -1.31 X(o=-1.3,f=-1.1) USER MOD Single : A 33 SER OG : rot 76:sc= 1.26 USER MOD Single : A 38 LYS NZ :NH3+ 141:sc= 0.759 (180deg=0.416) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -168:sc= -0.0125 (180deg=-0.194) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.041 -7.587 14.710 1.00 16.57 N ATOM 2 CA GLY A 1 -8.702 -7.642 14.077 1.00 16.05 C ATOM 3 C GLY A 1 -7.997 -6.312 14.158 1.00 15.39 C ATOM 4 O GLY A 1 -8.568 -5.335 14.637 1.00 15.39 O ATOM 0 H1 GLY A 1 -10.063 -8.223 15.533 1.00 16.57 H new ATOM 0 H2 GLY A 1 -10.239 -6.614 15.019 1.00 16.57 H new ATOM 0 H3 GLY A 1 -10.762 -7.885 14.023 1.00 16.57 H new ATOM 0 HA2 GLY A 1 -8.098 -8.406 14.567 1.00 16.05 H new ATOM 0 HA3 GLY A 1 -8.804 -7.938 13.033 1.00 16.05 H new ATOM 10 N ALA A 2 -6.759 -6.263 13.693 1.00 15.00 N ATOM 11 CA ALA A 2 -5.992 -5.030 13.723 1.00 14.51 C ATOM 12 C ALA A 2 -6.331 -4.145 12.529 1.00 13.72 C ATOM 13 O ALA A 2 -6.854 -3.041 12.688 1.00 13.57 O ATOM 14 CB ALA A 2 -4.502 -5.332 13.757 1.00 14.90 C ATOM 0 H ALA A 2 -6.266 -7.061 13.292 1.00 15.00 H new ATOM 0 HA ALA A 2 -6.258 -4.488 14.630 1.00 14.51 H new ATOM 0 HB1 ALA A 2 -3.942 -4.397 13.779 1.00 14.90 H new ATOM 0 HB2 ALA A 2 -4.269 -5.916 14.648 1.00 14.90 H new ATOM 0 HB3 ALA A 2 -4.225 -5.900 12.869 1.00 14.90 H new ATOM 20 N MET A 3 -6.051 -4.644 11.334 1.00 13.39 N ATOM 21 CA MET A 3 -6.254 -3.868 10.114 1.00 12.79 C ATOM 22 C MET A 3 -7.343 -4.486 9.248 1.00 11.93 C ATOM 23 O MET A 3 -7.772 -3.897 8.254 1.00 11.75 O ATOM 24 CB MET A 3 -4.944 -3.779 9.326 1.00 13.21 C ATOM 25 CG MET A 3 -3.792 -3.196 10.129 1.00 13.71 C ATOM 26 SD MET A 3 -2.224 -3.236 9.241 1.00 14.16 S ATOM 27 CE MET A 3 -1.120 -2.595 10.499 1.00 14.85 C ATOM 0 H MET A 3 -5.682 -5.583 11.180 1.00 13.39 H new ATOM 0 HA MET A 3 -6.573 -2.865 10.397 1.00 12.79 H new ATOM 0 HB2 MET A 3 -4.668 -4.776 8.981 1.00 13.21 H new ATOM 0 HB3 MET A 3 -5.104 -3.167 8.438 1.00 13.21 H new ATOM 0 HG2 MET A 3 -4.027 -2.165 10.395 1.00 13.71 H new ATOM 0 HG3 MET A 3 -3.689 -3.750 11.062 1.00 13.71 H new ATOM 0 HE1 MET A 3 -0.104 -2.556 10.106 1.00 14.85 H new ATOM 0 HE2 MET A 3 -1.437 -1.592 10.785 1.00 14.85 H new ATOM 0 HE3 MET A 3 -1.146 -3.246 11.372 1.00 14.85 H new ATOM 37 N GLU A 4 -7.787 -5.677 9.624 1.00 11.61 N ATOM 38 CA GLU A 4 -8.822 -6.377 8.878 1.00 10.99 C ATOM 39 C GLU A 4 -10.208 -5.849 9.223 1.00 10.29 C ATOM 40 O GLU A 4 -11.005 -6.524 9.878 1.00 10.23 O ATOM 41 CB GLU A 4 -8.738 -7.881 9.132 1.00 11.36 C ATOM 42 CG GLU A 4 -7.718 -8.576 8.247 1.00 11.71 C ATOM 43 CD GLU A 4 -8.156 -8.612 6.797 1.00 12.04 C ATOM 44 OE1 GLU A 4 -8.004 -7.589 6.093 1.00 12.13 O ATOM 45 OE2 GLU A 4 -8.672 -9.659 6.359 1.00 12.38 O ATOM 0 H GLU A 4 -7.445 -6.179 10.443 1.00 11.61 H new ATOM 0 HA GLU A 4 -8.653 -6.193 7.817 1.00 10.99 H new ATOM 0 HB2 GLU A 4 -8.482 -8.054 10.177 1.00 11.36 H new ATOM 0 HB3 GLU A 4 -9.719 -8.327 8.966 1.00 11.36 H new ATOM 0 HG2 GLU A 4 -6.760 -8.061 8.324 1.00 11.71 H new ATOM 0 HG3 GLU A 4 -7.562 -9.594 8.604 1.00 11.71 H new ATOM 52 N VAL A 5 -10.477 -4.630 8.787 1.00 10.00 N ATOM 53 CA VAL A 5 -11.789 -4.027 8.935 1.00 9.55 C ATOM 54 C VAL A 5 -12.639 -4.373 7.716 1.00 8.56 C ATOM 55 O VAL A 5 -12.111 -4.518 6.610 1.00 8.34 O ATOM 56 CB VAL A 5 -11.680 -2.492 9.082 1.00 10.05 C ATOM 57 CG1 VAL A 5 -13.045 -1.866 9.324 1.00 10.49 C ATOM 58 CG2 VAL A 5 -10.724 -2.133 10.209 1.00 10.72 C ATOM 0 H VAL A 5 -9.794 -4.033 8.322 1.00 10.00 H new ATOM 0 HA VAL A 5 -12.257 -4.420 9.838 1.00 9.55 H new ATOM 0 HB VAL A 5 -11.286 -2.091 8.148 1.00 10.05 H new ATOM 0 HG11 VAL A 5 -12.937 -0.786 9.423 1.00 10.49 H new ATOM 0 HG12 VAL A 5 -13.702 -2.089 8.483 1.00 10.49 H new ATOM 0 HG13 VAL A 5 -13.475 -2.274 10.239 1.00 10.49 H new ATOM 0 HG21 VAL A 5 -10.659 -1.049 10.299 1.00 10.72 H new ATOM 0 HG22 VAL A 5 -11.091 -2.554 11.145 1.00 10.72 H new ATOM 0 HG23 VAL A 5 -9.736 -2.539 9.991 1.00 10.72 H new ATOM 68 N GLN A 6 -13.940 -4.534 7.923 1.00 8.21 N ATOM 69 CA GLN A 6 -14.849 -4.895 6.844 1.00 7.51 C ATOM 70 C GLN A 6 -14.982 -3.750 5.843 1.00 6.86 C ATOM 71 O GLN A 6 -15.709 -2.784 6.079 1.00 6.99 O ATOM 72 CB GLN A 6 -16.223 -5.266 7.407 1.00 8.02 C ATOM 73 CG GLN A 6 -17.173 -5.848 6.371 1.00 8.25 C ATOM 74 CD GLN A 6 -16.728 -7.208 5.863 1.00 8.71 C ATOM 75 OE1 GLN A 6 -15.537 -7.515 5.823 1.00 8.94 O ATOM 76 NE2 GLN A 6 -17.683 -8.031 5.470 1.00 9.12 N ATOM 0 H GLN A 6 -14.390 -4.420 8.831 1.00 8.21 H new ATOM 0 HA GLN A 6 -14.436 -5.760 6.325 1.00 7.51 H new ATOM 0 HB2 GLN A 6 -16.092 -5.988 8.213 1.00 8.02 H new ATOM 0 HB3 GLN A 6 -16.678 -4.378 7.845 1.00 8.02 H new ATOM 0 HG2 GLN A 6 -18.168 -5.936 6.806 1.00 8.25 H new ATOM 0 HG3 GLN A 6 -17.252 -5.159 5.530 1.00 8.25 H new ATOM 0 HE21 GLN A 6 -18.659 -7.740 5.519 1.00 9.12 H new ATOM 0 HE22 GLN A 6 -17.444 -8.958 5.118 1.00 9.12 H new ATOM 85 N THR A 7 -14.264 -3.864 4.738 1.00 6.49 N ATOM 86 CA THR A 7 -14.293 -2.859 3.690 1.00 6.18 C ATOM 87 C THR A 7 -13.640 -3.411 2.427 1.00 5.42 C ATOM 88 O THR A 7 -12.871 -4.372 2.485 1.00 5.59 O ATOM 89 CB THR A 7 -13.573 -1.559 4.131 1.00 6.94 C ATOM 90 OG1 THR A 7 -13.632 -0.576 3.088 1.00 7.11 O ATOM 91 CG2 THR A 7 -12.117 -1.827 4.489 1.00 7.53 C ATOM 0 H THR A 7 -13.647 -4.653 4.543 1.00 6.49 H new ATOM 0 HA THR A 7 -15.335 -2.613 3.487 1.00 6.18 H new ATOM 0 HB THR A 7 -14.086 -1.184 5.016 1.00 6.94 H new ATOM 0 HG1 THR A 7 -13.175 0.240 3.381 1.00 7.11 H new ATOM 0 HG21 THR A 7 -11.640 -0.896 4.794 1.00 7.53 H new ATOM 0 HG22 THR A 7 -12.070 -2.544 5.308 1.00 7.53 H new ATOM 0 HG23 THR A 7 -11.598 -2.233 3.621 1.00 7.53 H new ATOM 99 N SER A 8 -13.967 -2.815 1.289 1.00 4.98 N ATOM 100 CA SER A 8 -13.388 -3.220 0.020 1.00 4.63 C ATOM 101 C SER A 8 -12.278 -2.249 -0.375 1.00 3.83 C ATOM 102 O SER A 8 -11.655 -2.388 -1.428 1.00 4.10 O ATOM 103 CB SER A 8 -14.470 -3.276 -1.066 1.00 5.29 C ATOM 104 OG SER A 8 -13.976 -3.856 -2.265 1.00 5.79 O ATOM 0 H SER A 8 -14.634 -2.046 1.221 1.00 4.98 H new ATOM 0 HA SER A 8 -12.960 -4.217 0.126 1.00 4.63 H new ATOM 0 HB2 SER A 8 -15.320 -3.854 -0.704 1.00 5.29 H new ATOM 0 HB3 SER A 8 -14.834 -2.269 -1.271 1.00 5.29 H new ATOM 0 HG SER A 8 -13.043 -3.588 -2.398 1.00 5.79 H new ATOM 110 N GLN A 9 -12.026 -1.270 0.485 1.00 3.35 N ATOM 111 CA GLN A 9 -10.994 -0.276 0.228 1.00 3.09 C ATOM 112 C GLN A 9 -9.719 -0.633 0.990 1.00 2.31 C ATOM 113 O GLN A 9 -9.127 0.201 1.667 1.00 2.73 O ATOM 114 CB GLN A 9 -11.480 1.113 0.644 1.00 3.84 C ATOM 115 CG GLN A 9 -10.642 2.252 0.081 1.00 4.69 C ATOM 116 CD GLN A 9 -11.003 3.589 0.689 1.00 5.61 C ATOM 117 OE1 GLN A 9 -11.894 4.284 0.206 1.00 6.18 O ATOM 118 NE2 GLN A 9 -10.304 3.965 1.747 1.00 6.12 N ATOM 0 H GLN A 9 -12.523 -1.144 1.367 1.00 3.35 H new ATOM 0 HA GLN A 9 -10.777 -0.267 -0.840 1.00 3.09 H new ATOM 0 HB2 GLN A 9 -12.513 1.239 0.318 1.00 3.84 H new ATOM 0 HB3 GLN A 9 -11.479 1.177 1.732 1.00 3.84 H new ATOM 0 HG2 GLN A 9 -9.587 2.047 0.262 1.00 4.69 H new ATOM 0 HG3 GLN A 9 -10.777 2.299 -1.000 1.00 4.69 H new ATOM 0 HE21 GLN A 9 -9.572 3.358 2.117 1.00 6.12 H new ATOM 0 HE22 GLN A 9 -10.497 4.862 2.193 1.00 6.12 H new ATOM 127 N LYS A 10 -9.314 -1.889 0.892 1.00 1.81 N ATOM 128 CA LYS A 10 -8.115 -2.356 1.574 1.00 1.63 C ATOM 129 C LYS A 10 -7.394 -3.389 0.728 1.00 1.14 C ATOM 130 O LYS A 10 -6.657 -4.232 1.235 1.00 1.76 O ATOM 131 CB LYS A 10 -8.470 -2.957 2.933 1.00 2.46 C ATOM 132 CG LYS A 10 -9.400 -4.158 2.848 1.00 3.20 C ATOM 133 CD LYS A 10 -9.572 -4.831 4.199 1.00 4.16 C ATOM 134 CE LYS A 10 -10.443 -6.071 4.090 1.00 4.95 C ATOM 135 NZ LYS A 10 -10.568 -6.782 5.389 1.00 5.78 N ATOM 0 H LYS A 10 -9.797 -2.604 0.348 1.00 1.81 H new ATOM 0 HA LYS A 10 -7.456 -1.501 1.729 1.00 1.63 H new ATOM 0 HB2 LYS A 10 -7.552 -3.255 3.439 1.00 2.46 H new ATOM 0 HB3 LYS A 10 -8.938 -2.189 3.548 1.00 2.46 H new ATOM 0 HG2 LYS A 10 -10.373 -3.839 2.473 1.00 3.20 H new ATOM 0 HG3 LYS A 10 -9.002 -4.877 2.131 1.00 3.20 H new ATOM 0 HD2 LYS A 10 -8.595 -5.104 4.599 1.00 4.16 H new ATOM 0 HD3 LYS A 10 -10.020 -4.130 4.903 1.00 4.16 H new ATOM 0 HE2 LYS A 10 -11.434 -5.787 3.736 1.00 4.95 H new ATOM 0 HE3 LYS A 10 -10.020 -6.747 3.347 1.00 4.95 H new ATOM 0 HZ1 LYS A 10 -11.009 -7.711 5.235 1.00 5.78 H new ATOM 0 HZ2 LYS A 10 -9.624 -6.911 5.806 1.00 5.78 H new ATOM 0 HZ3 LYS A 10 -11.159 -6.222 6.036 1.00 5.78 H new ATOM 149 N SER A 11 -7.611 -3.317 -0.565 1.00 0.75 N ATOM 150 CA SER A 11 -7.037 -4.287 -1.478 1.00 0.74 C ATOM 151 C SER A 11 -5.752 -3.761 -2.103 1.00 0.56 C ATOM 152 O SER A 11 -5.443 -4.051 -3.258 1.00 0.73 O ATOM 153 CB SER A 11 -8.052 -4.643 -2.560 1.00 1.28 C ATOM 154 OG SER A 11 -9.286 -5.043 -1.982 1.00 1.89 O ATOM 0 H SER A 11 -8.180 -2.598 -1.011 1.00 0.75 H new ATOM 0 HA SER A 11 -6.787 -5.186 -0.914 1.00 0.74 H new ATOM 0 HB2 SER A 11 -8.212 -3.784 -3.212 1.00 1.28 H new ATOM 0 HB3 SER A 11 -7.659 -5.447 -3.183 1.00 1.28 H new ATOM 0 HG SER A 11 -9.923 -5.265 -2.693 1.00 1.89 H new ATOM 160 N TYR A 12 -5.004 -2.986 -1.336 1.00 0.36 N ATOM 161 CA TYR A 12 -3.754 -2.434 -1.819 1.00 0.21 C ATOM 162 C TYR A 12 -2.593 -3.204 -1.215 1.00 0.17 C ATOM 163 O TYR A 12 -2.336 -3.116 -0.011 1.00 0.22 O ATOM 164 CB TYR A 12 -3.660 -0.952 -1.454 1.00 0.26 C ATOM 165 CG TYR A 12 -4.923 -0.185 -1.770 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.864 0.063 -0.781 1.00 0.63 C ATOM 167 CD2 TYR A 12 -5.184 0.272 -3.053 1.00 0.74 C ATOM 168 CE1 TYR A 12 -7.027 0.745 -1.059 1.00 0.67 C ATOM 169 CE2 TYR A 12 -6.346 0.960 -3.340 1.00 0.78 C ATOM 170 CZ TYR A 12 -7.266 1.194 -2.340 1.00 0.43 C ATOM 171 OH TYR A 12 -8.427 1.877 -2.623 1.00 0.52 O ATOM 0 H TYR A 12 -5.242 -2.726 -0.379 1.00 0.36 H new ATOM 0 HA TYR A 12 -3.713 -2.525 -2.904 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -3.441 -0.859 -0.390 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.825 -0.503 -1.992 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -5.681 -0.285 0.225 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -4.467 0.087 -3.840 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -7.749 0.927 -0.277 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -6.534 1.313 -4.343 1.00 0.78 H new ATOM 0 HH TYR A 12 -8.439 2.124 -3.571 1.00 0.52 H new ATOM 181 N VAL A 13 -1.909 -3.965 -2.052 1.00 0.18 N ATOM 182 CA VAL A 13 -0.822 -4.815 -1.604 1.00 0.20 C ATOM 183 C VAL A 13 0.516 -4.289 -2.096 1.00 0.19 C ATOM 184 O VAL A 13 0.693 -4.057 -3.292 1.00 0.29 O ATOM 185 CB VAL A 13 -0.995 -6.266 -2.109 1.00 0.32 C ATOM 186 CG1 VAL A 13 0.060 -7.180 -1.503 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.392 -6.784 -1.808 1.00 0.43 C ATOM 0 H VAL A 13 -2.091 -4.011 -3.055 1.00 0.18 H new ATOM 0 HA VAL A 13 -0.844 -4.808 -0.514 1.00 0.20 H new ATOM 0 HB VAL A 13 -0.862 -6.263 -3.191 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.082 -8.195 -1.873 1.00 0.36 H new ATOM 0 HG12 VAL A 13 1.052 -6.827 -1.784 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.033 -7.173 -0.417 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -2.487 -7.806 -2.173 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -2.563 -6.766 -0.732 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.129 -6.152 -2.303 1.00 0.43 H new ATOM 197 N CYS A 14 1.453 -4.090 -1.182 1.00 0.16 N ATOM 198 CA CYS A 14 2.824 -3.815 -1.573 1.00 0.22 C ATOM 199 C CYS A 14 3.481 -5.116 -2.008 1.00 0.23 C ATOM 200 O CYS A 14 3.607 -6.040 -1.209 1.00 0.21 O ATOM 201 CB CYS A 14 3.614 -3.199 -0.417 1.00 0.26 C ATOM 202 SG CYS A 14 5.406 -3.132 -0.696 1.00 0.59 S ATOM 0 H CYS A 14 1.291 -4.114 -0.175 1.00 0.16 H new ATOM 0 HA CYS A 14 2.819 -3.100 -2.396 1.00 0.22 H new ATOM 0 HB2 CYS A 14 3.247 -2.188 -0.238 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.419 -3.774 0.489 1.00 0.26 H new ATOM 207 N PRO A 15 3.920 -5.210 -3.272 1.00 0.33 N ATOM 208 CA PRO A 15 4.549 -6.428 -3.801 1.00 0.42 C ATOM 209 C PRO A 15 5.843 -6.773 -3.067 1.00 0.45 C ATOM 210 O PRO A 15 6.324 -7.904 -3.126 1.00 0.57 O ATOM 211 CB PRO A 15 4.847 -6.081 -5.266 1.00 0.53 C ATOM 212 CG PRO A 15 3.972 -4.915 -5.578 1.00 0.61 C ATOM 213 CD PRO A 15 3.832 -4.152 -4.294 1.00 0.41 C ATOM 0 HA PRO A 15 3.905 -7.299 -3.681 1.00 0.42 H new ATOM 0 HB2 PRO A 15 5.899 -5.832 -5.405 1.00 0.53 H new ATOM 0 HB3 PRO A 15 4.629 -6.924 -5.922 1.00 0.53 H new ATOM 0 HG2 PRO A 15 4.413 -4.292 -6.356 1.00 0.61 H new ATOM 0 HG3 PRO A 15 3.000 -5.243 -5.945 1.00 0.61 H new ATOM 0 HD2 PRO A 15 4.622 -3.410 -4.177 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.883 -3.618 -4.242 1.00 0.41 H new ATOM 221 N ASN A 16 6.387 -5.792 -2.364 1.00 0.42 N ATOM 222 CA ASN A 16 7.654 -5.953 -1.670 1.00 0.51 C ATOM 223 C ASN A 16 7.452 -6.467 -0.242 1.00 0.41 C ATOM 224 O ASN A 16 8.320 -7.147 0.305 1.00 0.56 O ATOM 225 CB ASN A 16 8.407 -4.615 -1.658 1.00 0.66 C ATOM 226 CG ASN A 16 9.698 -4.661 -0.862 1.00 0.85 C ATOM 227 OD1 ASN A 16 9.706 -4.381 0.335 1.00 1.24 O ATOM 228 ND2 ASN A 16 10.798 -4.996 -1.517 1.00 1.05 N ATOM 0 H ASN A 16 5.966 -4.869 -2.259 1.00 0.42 H new ATOM 0 HA ASN A 16 8.245 -6.698 -2.203 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.631 -4.323 -2.684 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.758 -3.844 -1.241 1.00 0.66 H new ATOM 0 HD21 ASN A 16 11.693 -5.028 -1.028 1.00 1.05 H new ATOM 0 HD22 ASN A 16 10.751 -5.222 -2.511 1.00 1.05 H new ATOM 235 N CYS A 17 6.309 -6.159 0.365 1.00 0.26 N ATOM 236 CA CYS A 17 6.096 -6.524 1.764 1.00 0.29 C ATOM 237 C CYS A 17 4.872 -7.416 1.971 1.00 0.24 C ATOM 238 O CYS A 17 4.774 -8.113 2.978 1.00 0.36 O ATOM 239 CB CYS A 17 5.943 -5.265 2.616 1.00 0.45 C ATOM 240 SG CYS A 17 7.258 -4.055 2.390 1.00 0.78 S ATOM 0 H CYS A 17 5.531 -5.669 -0.077 1.00 0.26 H new ATOM 0 HA CYS A 17 6.973 -7.094 2.071 1.00 0.29 H new ATOM 0 HB2 CYS A 17 4.988 -4.795 2.381 1.00 0.45 H new ATOM 0 HB3 CYS A 17 5.907 -5.553 3.667 1.00 0.45 H new ATOM 245 N GLY A 18 3.946 -7.400 1.020 1.00 0.18 N ATOM 246 CA GLY A 18 2.675 -8.080 1.211 1.00 0.22 C ATOM 247 C GLY A 18 1.765 -7.295 2.141 1.00 0.20 C ATOM 248 O GLY A 18 0.692 -7.764 2.531 1.00 0.30 O ATOM 0 H GLY A 18 4.050 -6.930 0.121 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.184 -8.216 0.247 1.00 0.22 H new ATOM 0 HA3 GLY A 18 2.850 -9.074 1.623 1.00 0.22 H new ATOM 252 N LYS A 19 2.209 -6.088 2.477 1.00 0.14 N ATOM 253 CA LYS A 19 1.511 -5.210 3.407 1.00 0.16 C ATOM 254 C LYS A 19 0.187 -4.737 2.817 1.00 0.16 C ATOM 255 O LYS A 19 0.119 -4.386 1.637 1.00 0.21 O ATOM 256 CB LYS A 19 2.400 -4.001 3.728 1.00 0.22 C ATOM 257 CG LYS A 19 1.814 -3.055 4.764 1.00 0.31 C ATOM 258 CD LYS A 19 2.058 -3.542 6.180 1.00 0.47 C ATOM 259 CE LYS A 19 1.333 -2.673 7.199 1.00 0.68 C ATOM 260 NZ LYS A 19 -0.144 -2.726 7.029 1.00 1.61 N ATOM 0 H LYS A 19 3.072 -5.689 2.107 1.00 0.14 H new ATOM 0 HA LYS A 19 1.298 -5.765 4.321 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.366 -4.359 4.084 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.585 -3.446 2.808 1.00 0.22 H new ATOM 0 HG2 LYS A 19 2.253 -2.065 4.640 1.00 0.31 H new ATOM 0 HG3 LYS A 19 0.742 -2.952 4.596 1.00 0.31 H new ATOM 0 HD2 LYS A 19 1.721 -4.574 6.275 1.00 0.47 H new ATOM 0 HD3 LYS A 19 3.128 -3.535 6.389 1.00 0.47 H new ATOM 0 HE2 LYS A 19 1.594 -3.001 8.205 1.00 0.68 H new ATOM 0 HE3 LYS A 19 1.672 -1.642 7.102 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 -0.597 -2.839 7.958 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 -0.475 -1.844 6.588 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 -0.395 -3.532 6.421 1.00 1.61 H new ATOM 274 N ILE A 20 -0.853 -4.735 3.642 1.00 0.16 N ATOM 275 CA ILE A 20 -2.168 -4.268 3.229 1.00 0.19 C ATOM 276 C ILE A 20 -2.444 -2.873 3.762 1.00 0.15 C ATOM 277 O ILE A 20 -2.224 -2.578 4.941 1.00 0.17 O ATOM 278 CB ILE A 20 -3.280 -5.238 3.683 1.00 0.29 C ATOM 279 CG1 ILE A 20 -3.301 -6.456 2.766 1.00 1.32 C ATOM 280 CG2 ILE A 20 -4.646 -4.558 3.709 1.00 1.42 C ATOM 281 CD1 ILE A 20 -3.780 -6.158 1.362 1.00 1.77 C ATOM 0 H ILE A 20 -0.808 -5.055 4.609 1.00 0.16 H new ATOM 0 HA ILE A 20 -2.170 -4.232 2.140 1.00 0.19 H new ATOM 0 HB ILE A 20 -3.061 -5.557 4.702 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -2.297 -6.878 2.715 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -3.945 -7.218 3.205 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -5.402 -5.273 4.033 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -4.621 -3.717 4.402 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -4.892 -4.198 2.710 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -3.767 -7.074 0.771 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -4.796 -5.765 1.400 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -3.123 -5.420 0.902 1.00 1.77 H new ATOM 293 N PHE A 21 -2.885 -2.018 2.863 1.00 0.15 N ATOM 294 CA PHE A 21 -3.209 -0.643 3.189 1.00 0.12 C ATOM 295 C PHE A 21 -4.671 -0.356 2.903 1.00 0.13 C ATOM 296 O PHE A 21 -5.268 -0.960 2.013 1.00 0.19 O ATOM 297 CB PHE A 21 -2.311 0.322 2.424 1.00 0.18 C ATOM 298 CG PHE A 21 -0.921 0.403 2.990 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.075 -0.448 2.548 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.616 1.332 3.969 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.347 -0.371 3.071 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.656 1.414 4.496 1.00 0.50 C ATOM 303 CZ PHE A 21 1.639 0.561 4.046 1.00 0.37 C ATOM 0 H PHE A 21 -3.030 -2.257 1.882 1.00 0.15 H new ATOM 0 HA PHE A 21 -3.033 -0.496 4.255 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.255 0.009 1.381 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.761 1.315 2.435 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -0.146 -1.180 1.785 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.384 2.002 4.325 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.117 -1.041 2.718 1.00 0.46 H new ATOM 0 HE2 PHE A 21 0.880 2.145 5.259 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.637 0.621 4.455 1.00 0.37 H new ATOM 313 N ARG A 22 -5.243 0.559 3.666 1.00 0.13 N ATOM 314 CA ARG A 22 -6.628 0.947 3.480 1.00 0.17 C ATOM 315 C ARG A 22 -6.713 2.327 2.829 1.00 0.14 C ATOM 316 O ARG A 22 -7.773 2.755 2.367 1.00 0.24 O ATOM 317 CB ARG A 22 -7.350 0.953 4.825 1.00 0.27 C ATOM 318 CG ARG A 22 -8.854 1.052 4.696 1.00 0.39 C ATOM 319 CD ARG A 22 -9.526 1.125 6.055 1.00 0.57 C ATOM 320 NE ARG A 22 -10.954 1.424 5.951 1.00 1.38 N ATOM 321 CZ ARG A 22 -11.791 1.415 6.986 1.00 1.88 C ATOM 322 NH1 ARG A 22 -11.351 1.088 8.196 1.00 1.79 N ATOM 323 NH2 ARG A 22 -13.069 1.736 6.809 1.00 2.85 N ATOM 0 H ARG A 22 -4.766 1.048 4.423 1.00 0.13 H new ATOM 0 HA ARG A 22 -7.110 0.225 2.821 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -7.098 0.043 5.369 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -6.987 1.791 5.421 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -9.113 1.936 4.113 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -9.231 0.188 4.149 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.392 0.177 6.576 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -9.039 1.891 6.658 1.00 0.57 H new ATOM 0 HE ARG A 22 -11.331 1.653 5.031 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -10.370 0.843 8.333 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -11.994 1.082 8.988 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -13.407 1.989 5.881 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -13.711 1.729 7.602 1.00 2.85 H new ATOM 337 N TRP A 23 -5.586 3.024 2.801 1.00 0.13 N ATOM 338 CA TRP A 23 -5.525 4.355 2.216 1.00 0.14 C ATOM 339 C TRP A 23 -4.395 4.408 1.198 1.00 0.12 C ATOM 340 O TRP A 23 -3.290 3.941 1.462 1.00 0.15 O ATOM 341 CB TRP A 23 -5.288 5.413 3.298 1.00 0.20 C ATOM 342 CG TRP A 23 -6.054 5.168 4.563 1.00 0.26 C ATOM 343 CD1 TRP A 23 -5.550 4.705 5.744 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.458 5.360 4.772 1.00 0.35 C ATOM 345 NE1 TRP A 23 -6.553 4.597 6.675 1.00 0.38 N ATOM 346 CE2 TRP A 23 -7.735 4.993 6.102 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.507 5.807 3.966 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.017 5.060 6.639 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -9.778 5.872 4.505 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.022 5.500 5.829 1.00 0.59 C ATOM 0 H TRP A 23 -4.700 2.688 3.178 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.476 4.565 1.727 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.224 5.449 3.530 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.562 6.391 2.902 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -4.513 4.459 5.920 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -6.438 4.275 7.636 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.329 6.096 2.941 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.209 4.773 7.662 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.597 6.217 3.891 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.027 5.562 6.219 1.00 0.59 H new ATOM 361 N ARG A 24 -4.682 4.960 0.030 1.00 0.16 N ATOM 362 CA ARG A 24 -3.699 5.025 -1.042 1.00 0.20 C ATOM 363 C ARG A 24 -2.610 6.052 -0.742 1.00 0.16 C ATOM 364 O ARG A 24 -1.476 5.896 -1.184 1.00 0.18 O ATOM 365 CB ARG A 24 -4.367 5.351 -2.376 1.00 0.33 C ATOM 366 CG ARG A 24 -5.403 4.328 -2.805 1.00 0.99 C ATOM 367 CD ARG A 24 -5.897 4.592 -4.217 1.00 1.17 C ATOM 368 NE ARG A 24 -6.422 5.946 -4.372 1.00 1.84 N ATOM 369 CZ ARG A 24 -7.128 6.357 -5.422 1.00 2.36 C ATOM 370 NH1 ARG A 24 -7.427 5.510 -6.400 1.00 2.35 N ATOM 371 NH2 ARG A 24 -7.545 7.615 -5.489 1.00 3.34 N ATOM 0 H ARG A 24 -5.587 5.370 -0.201 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.233 4.042 -1.111 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -4.843 6.329 -2.305 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -3.601 5.425 -3.148 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -4.972 3.328 -2.750 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -6.246 4.350 -2.114 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -5.079 4.438 -4.921 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -6.675 3.871 -4.469 1.00 1.17 H new ATOM 0 HE ARG A 24 -6.236 6.619 -3.628 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -7.115 4.540 -6.348 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -7.969 5.829 -7.203 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -7.324 8.266 -4.736 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -8.086 7.931 -6.294 1.00 3.34 H new ATOM 385 N VAL A 25 -2.951 7.089 0.017 1.00 0.17 N ATOM 386 CA VAL A 25 -2.005 8.168 0.304 1.00 0.20 C ATOM 387 C VAL A 25 -0.761 7.650 1.028 1.00 0.17 C ATOM 388 O VAL A 25 0.369 7.944 0.632 1.00 0.20 O ATOM 389 CB VAL A 25 -2.659 9.308 1.123 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.620 10.102 0.253 1.00 0.58 C ATOM 391 CG2 VAL A 25 -3.383 8.762 2.345 1.00 0.47 C ATOM 0 H VAL A 25 -3.870 7.207 0.444 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.699 8.574 -0.660 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.865 9.971 1.468 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -4.071 10.899 0.843 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -3.077 10.535 -0.587 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -4.402 9.441 -0.122 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.832 9.586 2.900 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -4.163 8.071 2.027 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.673 8.238 2.985 1.00 0.47 H new ATOM 401 N ASN A 26 -0.970 6.874 2.082 1.00 0.13 N ATOM 402 CA ASN A 26 0.136 6.257 2.807 1.00 0.14 C ATOM 403 C ASN A 26 0.700 5.070 2.034 1.00 0.11 C ATOM 404 O ASN A 26 1.886 4.761 2.137 1.00 0.14 O ATOM 405 CB ASN A 26 -0.299 5.815 4.207 1.00 0.18 C ATOM 406 CG ASN A 26 -1.710 5.278 4.245 1.00 0.26 C ATOM 407 OD1 ASN A 26 -2.639 5.987 4.620 1.00 0.73 O ATOM 408 ND2 ASN A 26 -1.892 4.051 3.803 1.00 0.24 N ATOM 0 H ASN A 26 -1.894 6.656 2.455 1.00 0.13 H new ATOM 0 HA ASN A 26 0.919 7.008 2.911 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.386 5.048 4.569 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.220 6.661 4.890 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -2.832 3.657 3.763 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -1.093 3.494 3.500 1.00 0.24 H new ATOM 415 N PHE A 27 -0.157 4.406 1.266 1.00 0.11 N ATOM 416 CA PHE A 27 0.263 3.286 0.422 1.00 0.10 C ATOM 417 C PHE A 27 1.328 3.728 -0.575 1.00 0.10 C ATOM 418 O PHE A 27 2.394 3.121 -0.663 1.00 0.12 O ATOM 419 CB PHE A 27 -0.935 2.715 -0.339 1.00 0.12 C ATOM 420 CG PHE A 27 -0.584 1.532 -1.190 1.00 0.14 C ATOM 421 CD1 PHE A 27 -0.243 0.331 -0.602 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.587 1.621 -2.572 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.091 -0.762 -1.369 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.255 0.529 -3.347 1.00 0.60 C ATOM 425 CZ PHE A 27 0.087 -0.663 -2.742 1.00 0.20 C ATOM 0 H PHE A 27 -1.152 4.623 1.209 1.00 0.11 H new ATOM 0 HA PHE A 27 0.682 2.517 1.071 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.706 2.425 0.375 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.362 3.495 -0.970 1.00 0.12 H new ATOM 0 HD1 PHE A 27 -0.238 0.248 0.475 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.852 2.554 -3.047 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.356 -1.695 -0.895 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.263 0.607 -4.424 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.352 -1.518 -3.346 1.00 0.20 H new ATOM 435 N ILE A 28 1.049 4.803 -1.301 1.00 0.10 N ATOM 436 CA ILE A 28 1.989 5.321 -2.286 1.00 0.13 C ATOM 437 C ILE A 28 3.279 5.757 -1.604 1.00 0.15 C ATOM 438 O ILE A 28 4.368 5.604 -2.151 1.00 0.20 O ATOM 439 CB ILE A 28 1.389 6.504 -3.080 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.098 6.075 -3.787 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.392 7.048 -4.090 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.274 4.911 -4.741 1.00 0.22 C ATOM 0 H ILE A 28 0.180 5.332 -1.226 1.00 0.10 H new ATOM 0 HA ILE A 28 2.204 4.518 -2.991 1.00 0.13 H new ATOM 0 HB ILE A 28 1.153 7.300 -2.374 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.644 5.806 -3.035 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.302 6.926 -4.338 1.00 0.18 H new ATOM 0 HG21 ILE A 28 1.945 7.879 -4.635 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.283 7.394 -3.567 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.666 6.260 -4.791 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.684 4.669 -5.200 1.00 0.22 H new ATOM 0 HD12 ILE A 28 0.990 5.182 -5.517 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.643 4.044 -4.193 1.00 0.22 H new ATOM 454 N ARG A 29 3.146 6.276 -0.391 1.00 0.14 N ATOM 455 CA ARG A 29 4.297 6.697 0.395 1.00 0.18 C ATOM 456 C ARG A 29 5.161 5.491 0.756 1.00 0.15 C ATOM 457 O ARG A 29 6.388 5.547 0.700 1.00 0.19 O ATOM 458 CB ARG A 29 3.833 7.403 1.667 1.00 0.23 C ATOM 459 CG ARG A 29 4.929 8.215 2.338 1.00 0.35 C ATOM 460 CD ARG A 29 4.416 8.937 3.571 1.00 1.04 C ATOM 461 NE ARG A 29 3.912 8.009 4.581 1.00 1.81 N ATOM 462 CZ ARG A 29 3.383 8.389 5.742 1.00 2.64 C ATOM 463 NH1 ARG A 29 3.303 9.677 6.047 1.00 2.92 N ATOM 464 NH2 ARG A 29 2.940 7.477 6.600 1.00 3.61 N ATOM 0 H ARG A 29 2.248 6.416 0.072 1.00 0.14 H new ATOM 0 HA ARG A 29 4.891 7.390 -0.200 1.00 0.18 H new ATOM 0 HB2 ARG A 29 2.999 8.062 1.425 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.458 6.660 2.371 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.751 7.556 2.617 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.329 8.941 1.631 1.00 0.35 H new ATOM 0 HD2 ARG A 29 5.219 9.537 3.999 1.00 1.04 H new ATOM 0 HD3 ARG A 29 3.622 9.626 3.283 1.00 1.04 H new ATOM 0 HE ARG A 29 3.969 7.010 4.385 1.00 1.81 H new ATOM 0 HH11 ARG A 29 3.647 10.379 5.392 1.00 2.92 H new ATOM 0 HH12 ARG A 29 2.897 9.966 6.937 1.00 2.92 H new ATOM 0 HH21 ARG A 29 3.005 6.486 6.369 1.00 3.61 H new ATOM 0 HH22 ARG A 29 2.535 7.768 7.490 1.00 3.61 H new ATOM 478 N HIS A 30 4.499 4.398 1.113 1.00 0.13 N ATOM 479 CA HIS A 30 5.173 3.156 1.469 1.00 0.15 C ATOM 480 C HIS A 30 5.885 2.555 0.254 1.00 0.19 C ATOM 481 O HIS A 30 6.980 2.001 0.373 1.00 0.29 O ATOM 482 CB HIS A 30 4.144 2.183 2.060 1.00 0.21 C ATOM 483 CG HIS A 30 4.638 0.788 2.306 1.00 0.25 C ATOM 484 ND1 HIS A 30 5.569 0.443 3.260 1.00 0.31 N ATOM 485 CD2 HIS A 30 4.272 -0.369 1.705 1.00 0.33 C ATOM 486 CE1 HIS A 30 5.735 -0.889 3.204 1.00 0.41 C ATOM 487 NE2 HIS A 30 4.971 -1.427 2.273 1.00 0.43 N ATOM 0 H HIS A 30 3.482 4.347 1.164 1.00 0.13 H new ATOM 0 HA HIS A 30 5.939 3.356 2.218 1.00 0.15 H new ATOM 0 HB2 HIS A 30 3.783 2.593 3.003 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.289 2.133 1.386 1.00 0.21 H new ATOM 0 HD2 HIS A 30 3.549 -0.456 0.908 1.00 0.33 H new ATOM 0 HE1 HIS A 30 6.407 -1.447 3.839 1.00 0.41 H new ATOM 0 HE2 HIS A 30 4.907 -2.414 2.022 1.00 0.43 H new ATOM 495 N LEU A 31 5.267 2.671 -0.914 1.00 0.18 N ATOM 496 CA LEU A 31 5.882 2.206 -2.156 1.00 0.27 C ATOM 497 C LEU A 31 7.005 3.149 -2.578 1.00 0.33 C ATOM 498 O LEU A 31 7.967 2.742 -3.227 1.00 0.43 O ATOM 499 CB LEU A 31 4.837 2.082 -3.273 1.00 0.31 C ATOM 500 CG LEU A 31 4.043 0.765 -3.309 1.00 0.35 C ATOM 501 CD1 LEU A 31 4.952 -0.404 -3.645 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.338 0.510 -1.987 1.00 0.28 C ATOM 0 H LEU A 31 4.341 3.082 -1.030 1.00 0.18 H new ATOM 0 HA LEU A 31 6.305 1.217 -1.977 1.00 0.27 H new ATOM 0 HB2 LEU A 31 4.131 2.907 -3.176 1.00 0.31 H new ATOM 0 HB3 LEU A 31 5.342 2.205 -4.231 1.00 0.31 H new ATOM 0 HG LEU A 31 3.287 0.860 -4.089 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.369 -1.325 -3.665 1.00 0.49 H new ATOM 0 HD12 LEU A 31 5.407 -0.242 -4.622 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.734 -0.486 -2.890 1.00 0.49 H new ATOM 0 HD21 LEU A 31 2.786 -0.428 -2.044 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.076 0.448 -1.187 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.646 1.326 -1.780 1.00 0.28 H new ATOM 514 N ARG A 32 6.878 4.405 -2.182 1.00 0.35 N ATOM 515 CA ARG A 32 7.899 5.414 -2.440 1.00 0.51 C ATOM 516 C ARG A 32 9.091 5.200 -1.508 1.00 0.67 C ATOM 517 O ARG A 32 10.187 5.715 -1.739 1.00 0.85 O ATOM 518 CB ARG A 32 7.298 6.803 -2.221 1.00 0.64 C ATOM 519 CG ARG A 32 8.184 7.957 -2.656 1.00 1.23 C ATOM 520 CD ARG A 32 7.547 9.290 -2.297 1.00 1.57 C ATOM 521 NE ARG A 32 6.194 9.412 -2.842 1.00 2.21 N ATOM 522 CZ ARG A 32 5.146 9.867 -2.153 1.00 3.03 C ATOM 523 NH1 ARG A 32 5.294 10.286 -0.901 1.00 3.30 N ATOM 524 NH2 ARG A 32 3.946 9.912 -2.720 1.00 4.00 N ATOM 0 H ARG A 32 6.067 4.756 -1.673 1.00 0.35 H new ATOM 0 HA ARG A 32 8.246 5.329 -3.470 1.00 0.51 H new ATOM 0 HB2 ARG A 32 6.354 6.864 -2.762 1.00 0.64 H new ATOM 0 HB3 ARG A 32 7.067 6.920 -1.162 1.00 0.64 H new ATOM 0 HG2 ARG A 32 9.159 7.874 -2.176 1.00 1.23 H new ATOM 0 HG3 ARG A 32 8.352 7.907 -3.732 1.00 1.23 H new ATOM 0 HD2 ARG A 32 7.513 9.396 -1.213 1.00 1.57 H new ATOM 0 HD3 ARG A 32 8.166 10.103 -2.677 1.00 1.57 H new ATOM 0 HE ARG A 32 6.043 9.131 -3.811 1.00 2.21 H new ATOM 0 HH11 ARG A 32 6.214 10.261 -0.460 1.00 3.30 H new ATOM 0 HH12 ARG A 32 4.488 10.633 -0.381 1.00 3.30 H new ATOM 0 HH21 ARG A 32 3.825 9.599 -3.683 1.00 4.00 H new ATOM 0 HH22 ARG A 32 3.145 10.260 -2.192 1.00 4.00 H new ATOM 538 N SER A 33 8.862 4.420 -0.462 1.00 0.72 N ATOM 539 CA SER A 33 9.875 4.148 0.544 1.00 0.97 C ATOM 540 C SER A 33 10.614 2.841 0.227 1.00 1.08 C ATOM 541 O SER A 33 11.198 2.210 1.108 1.00 1.61 O ATOM 542 CB SER A 33 9.208 4.079 1.927 1.00 1.08 C ATOM 543 OG SER A 33 10.159 4.040 2.980 1.00 1.67 O ATOM 0 H SER A 33 7.969 3.959 -0.288 1.00 0.72 H new ATOM 0 HA SER A 33 10.611 4.952 0.543 1.00 0.97 H new ATOM 0 HB2 SER A 33 8.558 4.944 2.059 1.00 1.08 H new ATOM 0 HB3 SER A 33 8.574 3.194 1.979 1.00 1.08 H new ATOM 0 HG SER A 33 10.538 4.934 3.112 1.00 1.67 H new ATOM 549 N ARG A 34 10.590 2.433 -1.040 1.00 1.04 N ATOM 550 CA ARG A 34 11.307 1.232 -1.463 1.00 1.27 C ATOM 551 C ARG A 34 12.767 1.556 -1.739 1.00 1.81 C ATOM 552 O ARG A 34 13.637 0.691 -1.648 1.00 2.50 O ATOM 553 CB ARG A 34 10.668 0.614 -2.709 1.00 1.17 C ATOM 554 CG ARG A 34 9.340 -0.076 -2.446 1.00 1.32 C ATOM 555 CD ARG A 34 8.754 -0.658 -3.723 1.00 1.95 C ATOM 556 NE ARG A 34 8.462 0.378 -4.713 1.00 2.60 N ATOM 557 CZ ARG A 34 7.805 0.162 -5.852 1.00 3.38 C ATOM 558 NH1 ARG A 34 7.370 -1.054 -6.151 1.00 3.63 N ATOM 559 NH2 ARG A 34 7.588 1.167 -6.690 1.00 4.29 N ATOM 0 H ARG A 34 10.086 2.912 -1.786 1.00 1.04 H new ATOM 0 HA ARG A 34 11.247 0.507 -0.652 1.00 1.27 H new ATOM 0 HB2 ARG A 34 10.518 1.396 -3.453 1.00 1.17 H new ATOM 0 HB3 ARG A 34 11.362 -0.108 -3.140 1.00 1.17 H new ATOM 0 HG2 ARG A 34 9.480 -0.871 -1.713 1.00 1.32 H new ATOM 0 HG3 ARG A 34 8.638 0.636 -2.013 1.00 1.32 H new ATOM 0 HD2 ARG A 34 9.453 -1.378 -4.147 1.00 1.95 H new ATOM 0 HD3 ARG A 34 7.840 -1.202 -3.487 1.00 1.95 H new ATOM 0 HE ARG A 34 8.782 1.327 -4.519 1.00 2.60 H new ATOM 0 HH11 ARG A 34 7.538 -1.828 -5.508 1.00 3.63 H new ATOM 0 HH12 ARG A 34 6.867 -1.216 -7.024 1.00 3.63 H new ATOM 0 HH21 ARG A 34 7.924 2.103 -6.462 1.00 4.29 H new ATOM 0 HH22 ARG A 34 7.085 1.004 -7.562 1.00 4.29 H new ATOM 573 N ARG A 35 13.027 2.811 -2.072 1.00 2.21 N ATOM 574 CA ARG A 35 14.387 3.272 -2.311 1.00 2.88 C ATOM 575 C ARG A 35 15.159 3.330 -0.996 1.00 3.25 C ATOM 576 O ARG A 35 16.387 3.252 -0.971 1.00 3.87 O ATOM 577 CB ARG A 35 14.363 4.652 -2.973 1.00 3.70 C ATOM 578 CG ARG A 35 15.719 5.115 -3.476 1.00 4.47 C ATOM 579 CD ARG A 35 15.640 6.504 -4.085 1.00 5.37 C ATOM 580 NE ARG A 35 16.907 6.908 -4.691 1.00 6.07 N ATOM 581 CZ ARG A 35 17.178 8.147 -5.097 1.00 7.01 C ATOM 582 NH1 ARG A 35 16.287 9.117 -4.926 1.00 7.39 N ATOM 583 NH2 ARG A 35 18.341 8.416 -5.673 1.00 7.82 N ATOM 0 H ARG A 35 12.313 3.530 -2.183 1.00 2.21 H new ATOM 0 HA ARG A 35 14.887 2.571 -2.979 1.00 2.88 H new ATOM 0 HB2 ARG A 35 13.664 4.631 -3.809 1.00 3.70 H new ATOM 0 HB3 ARG A 35 13.983 5.381 -2.257 1.00 3.70 H new ATOM 0 HG2 ARG A 35 16.433 5.117 -2.652 1.00 4.47 H new ATOM 0 HG3 ARG A 35 16.093 4.411 -4.219 1.00 4.47 H new ATOM 0 HD2 ARG A 35 14.854 6.525 -4.840 1.00 5.37 H new ATOM 0 HD3 ARG A 35 15.361 7.223 -3.314 1.00 5.37 H new ATOM 0 HE ARG A 35 17.628 6.197 -4.810 1.00 6.07 H new ATOM 0 HH11 ARG A 35 15.391 8.914 -4.482 1.00 7.39 H new ATOM 0 HH12 ARG A 35 16.499 10.065 -5.238 1.00 7.39 H new ATOM 0 HH21 ARG A 35 19.028 7.674 -5.805 1.00 7.82 H new ATOM 0 HH22 ARG A 35 18.549 9.365 -5.984 1.00 7.82 H new ATOM 597 N GLU A 36 14.419 3.433 0.101 1.00 3.49 N ATOM 598 CA GLU A 36 15.012 3.528 1.428 1.00 4.47 C ATOM 599 C GLU A 36 15.236 2.136 2.012 1.00 5.10 C ATOM 600 O GLU A 36 15.079 1.917 3.213 1.00 5.78 O ATOM 601 CB GLU A 36 14.106 4.347 2.351 1.00 5.02 C ATOM 602 CG GLU A 36 13.693 5.684 1.761 1.00 4.91 C ATOM 603 CD GLU A 36 12.881 6.520 2.726 1.00 5.70 C ATOM 604 OE1 GLU A 36 11.722 6.155 3.015 1.00 6.08 O ATOM 605 OE2 GLU A 36 13.397 7.553 3.200 1.00 6.23 O ATOM 0 H GLU A 36 13.399 3.453 0.096 1.00 3.49 H new ATOM 0 HA GLU A 36 15.977 4.029 1.344 1.00 4.47 H new ATOM 0 HB2 GLU A 36 13.212 3.767 2.578 1.00 5.02 H new ATOM 0 HB3 GLU A 36 14.622 4.519 3.295 1.00 5.02 H new ATOM 0 HG2 GLU A 36 14.584 6.238 1.467 1.00 4.91 H new ATOM 0 HG3 GLU A 36 13.111 5.513 0.855 1.00 4.91 H new ATOM 612 N GLN A 37 15.595 1.196 1.151 1.00 5.24 N ATOM 613 CA GLN A 37 15.824 -0.180 1.562 1.00 6.13 C ATOM 614 C GLN A 37 17.202 -0.643 1.112 1.00 6.51 C ATOM 615 O GLN A 37 17.849 0.012 0.289 1.00 6.82 O ATOM 616 CB GLN A 37 14.760 -1.098 0.959 1.00 6.67 C ATOM 617 CG GLN A 37 13.338 -0.755 1.375 1.00 6.99 C ATOM 618 CD GLN A 37 12.302 -1.619 0.679 1.00 7.67 C ATOM 619 OE1 GLN A 37 12.590 -2.025 -0.549 1.00 8.07 O flip ATOM 620 NE2 GLN A 37 11.240 -1.905 1.234 1.00 8.10 N flip ATOM 0 H GLN A 37 15.735 1.364 0.155 1.00 5.24 H new ATOM 0 HA GLN A 37 15.766 -0.227 2.649 1.00 6.13 H new ATOM 0 HB2 GLN A 37 14.830 -1.053 -0.128 1.00 6.67 H new ATOM 0 HB3 GLN A 37 14.975 -2.126 1.250 1.00 6.67 H new ATOM 0 HG2 GLN A 37 13.240 -0.875 2.454 1.00 6.99 H new ATOM 0 HG3 GLN A 37 13.141 0.293 1.152 1.00 6.99 H new ATOM 0 HE21 GLN A 37 11.054 -1.574 2.181 1.00 8.10 H new ATOM 0 HE22 GLN A 37 10.547 -2.473 0.747 1.00 8.10 H new ATOM 629 N LYS A 38 17.643 -1.768 1.653 1.00 6.85 N ATOM 630 CA LYS A 38 18.912 -2.361 1.259 1.00 7.56 C ATOM 631 C LYS A 38 18.678 -3.591 0.386 1.00 8.08 C ATOM 632 O LYS A 38 17.980 -4.518 0.809 1.00 8.39 O ATOM 633 CB LYS A 38 19.753 -2.732 2.489 1.00 8.06 C ATOM 634 CG LYS A 38 18.996 -3.537 3.537 1.00 8.44 C ATOM 635 CD LYS A 38 19.900 -3.969 4.683 1.00 9.02 C ATOM 636 CE LYS A 38 20.830 -5.104 4.279 1.00 9.65 C ATOM 637 NZ LYS A 38 20.095 -6.373 4.024 1.00 10.19 N ATOM 0 H LYS A 38 17.139 -2.291 2.369 1.00 6.85 H new ATOM 0 HA LYS A 38 19.465 -1.621 0.681 1.00 7.56 H new ATOM 0 HB2 LYS A 38 20.621 -3.305 2.163 1.00 8.06 H new ATOM 0 HB3 LYS A 38 20.128 -1.818 2.949 1.00 8.06 H new ATOM 0 HG2 LYS A 38 18.173 -2.939 3.929 1.00 8.44 H new ATOM 0 HG3 LYS A 38 18.556 -4.418 3.070 1.00 8.44 H new ATOM 0 HD2 LYS A 38 20.492 -3.117 5.019 1.00 9.02 H new ATOM 0 HD3 LYS A 38 19.288 -4.285 5.528 1.00 9.02 H new ATOM 0 HE2 LYS A 38 21.380 -4.819 3.382 1.00 9.65 H new ATOM 0 HE3 LYS A 38 21.566 -5.265 5.066 1.00 9.65 H new ATOM 0 HZ1 LYS A 38 20.515 -6.859 3.207 1.00 10.19 H new ATOM 0 HZ2 LYS A 38 20.159 -6.986 4.862 1.00 10.19 H new ATOM 0 HZ3 LYS A 38 19.096 -6.162 3.825 1.00 10.19 H new ATOM 651 N PRO A 39 19.208 -3.600 -0.851 1.00 8.48 N ATOM 652 CA PRO A 39 18.982 -4.692 -1.806 1.00 9.26 C ATOM 653 C PRO A 39 19.177 -6.067 -1.178 1.00 9.99 C ATOM 654 O PRO A 39 18.241 -6.870 -1.125 1.00 10.40 O ATOM 655 CB PRO A 39 20.018 -4.432 -2.894 1.00 9.76 C ATOM 656 CG PRO A 39 20.230 -2.959 -2.861 1.00 9.30 C ATOM 657 CD PRO A 39 20.065 -2.544 -1.422 1.00 8.53 C ATOM 0 HA PRO A 39 17.957 -4.705 -2.178 1.00 9.26 H new ATOM 0 HB2 PRO A 39 20.945 -4.971 -2.697 1.00 9.76 H new ATOM 0 HB3 PRO A 39 19.660 -4.760 -3.870 1.00 9.76 H new ATOM 0 HG2 PRO A 39 21.223 -2.700 -3.230 1.00 9.30 H new ATOM 0 HG3 PRO A 39 19.509 -2.447 -3.499 1.00 9.30 H new ATOM 0 HD2 PRO A 39 21.025 -2.486 -0.909 1.00 8.53 H new ATOM 0 HD3 PRO A 39 19.600 -1.562 -1.339 1.00 8.53 H new ATOM 665 N HIS A 40 20.380 -6.325 -0.680 1.00 10.38 N ATOM 666 CA HIS A 40 20.662 -7.578 0.004 1.00 11.26 C ATOM 667 C HIS A 40 21.809 -7.399 0.993 1.00 12.05 C ATOM 668 O HIS A 40 21.692 -7.783 2.157 1.00 12.77 O ATOM 669 CB HIS A 40 21.002 -8.685 -1.001 1.00 11.61 C ATOM 670 CG HIS A 40 21.121 -10.045 -0.380 1.00 11.82 C ATOM 671 ND1 HIS A 40 20.059 -10.917 -0.267 1.00 12.20 N ATOM 672 CD2 HIS A 40 22.184 -10.683 0.160 1.00 11.94 C ATOM 673 CE1 HIS A 40 20.465 -12.027 0.316 1.00 12.51 C ATOM 674 NE2 HIS A 40 21.750 -11.912 0.585 1.00 12.36 N ATOM 0 H HIS A 40 21.172 -5.685 -0.737 1.00 10.38 H new ATOM 0 HA HIS A 40 19.767 -7.872 0.552 1.00 11.26 H new ATOM 0 HB2 HIS A 40 20.232 -8.713 -1.772 1.00 11.61 H new ATOM 0 HB3 HIS A 40 21.941 -8.438 -1.497 1.00 11.61 H new ATOM 0 HD2 HIS A 40 23.189 -10.296 0.241 1.00 11.94 H new ATOM 0 HE1 HIS A 40 19.849 -12.886 0.536 1.00 12.51 H new ATOM 0 HE2 HIS A 40 22.327 -12.622 1.036 1.00 12.36 H new ATOM 683 N LYS A 41 22.897 -6.799 0.515 1.00 12.07 N ATOM 684 CA LYS A 41 24.112 -6.601 1.304 1.00 12.96 C ATOM 685 C LYS A 41 24.758 -7.945 1.625 1.00 13.36 C ATOM 686 O LYS A 41 25.578 -8.413 0.809 1.00 13.65 O ATOM 687 CB LYS A 41 23.823 -5.814 2.588 1.00 13.23 C ATOM 688 CG LYS A 41 25.064 -5.496 3.407 1.00 13.79 C ATOM 689 CD LYS A 41 24.726 -4.685 4.646 1.00 14.17 C ATOM 690 CE LYS A 41 25.972 -4.349 5.448 1.00 14.54 C ATOM 691 NZ LYS A 41 26.667 -5.569 5.936 1.00 14.94 N ATOM 692 OXT LYS A 41 24.441 -8.533 2.679 1.00 13.53 O ATOM 0 H LYS A 41 22.961 -6.434 -0.435 1.00 12.07 H new ATOM 0 HA LYS A 41 24.810 -6.012 0.709 1.00 12.96 H new ATOM 0 HB2 LYS A 41 23.323 -4.881 2.326 1.00 13.23 H new ATOM 0 HB3 LYS A 41 23.129 -6.385 3.205 1.00 13.23 H new ATOM 0 HG2 LYS A 41 25.553 -6.424 3.702 1.00 13.79 H new ATOM 0 HG3 LYS A 41 25.774 -4.943 2.792 1.00 13.79 H new ATOM 0 HD2 LYS A 41 24.221 -3.764 4.353 1.00 14.17 H new ATOM 0 HD3 LYS A 41 24.030 -5.245 5.270 1.00 14.17 H new ATOM 0 HE2 LYS A 41 26.655 -3.766 4.830 1.00 14.54 H new ATOM 0 HE3 LYS A 41 25.698 -3.724 6.298 1.00 14.54 H new ATOM 0 HZ1 LYS A 41 27.385 -5.302 6.639 1.00 14.94 H new ATOM 0 HZ2 LYS A 41 25.976 -6.211 6.374 1.00 14.94 H new ATOM 0 HZ3 LYS A 41 27.128 -6.049 5.137 1.00 14.94 H new TER 706 LYS A 41 HETATM 707 ZN ZN A 101 6.432 -2.265 1.187 1.00 0.60 ZN