USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 375 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 799 LYS NZ :NH3+ -172:sc= 1.09 (180deg=-0.384) USER MOD Set 1.2: A 806 TYR OH : rot 150:sc= 1.07 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 786 SER OG : rot 180:sc= 0.00565 USER MOD Single : A 788 SER OG : rot 2:sc= 0.0148 USER MOD Single : A 793 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 794 LYS NZ :NH3+ -159:sc= 1.99 (180deg=0.996) USER MOD Single : A 796 ASN :FLIP amide:sc= -0.855 F(o=-2.6,f=-0.85) USER MOD Single : A 802 TYR OH : rot 180:sc= 0 USER MOD Single : A 805 LYS NZ :NH3+ -166:sc= -0.03 (180deg=-0.235) USER MOD Single : A 811 GLN :FLIP amide:sc= -0.476 F(o=-1.5,f=-0.48) USER MOD Single : A 815 SER OG : rot 4:sc= 1.15 USER MOD Single : A 816 LYS NZ :NH3+ 167:sc= -0.0754 (180deg=-0.25) USER MOD Single : A 820 SER OG : rot -22:sc= 1.05 USER MOD Single : A 821 MET CE :methyl -118:sc= -0.634 (180deg=-4.34!) USER MOD Single : A 822 THR OG1 : rot 180:sc= 0.00623 USER MOD Single : A 825 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00108) USER MOD Single : A 827 TYR OH : rot 180:sc= 0 USER MOD Single : A 828 ASN : amide:sc= 0.573 K(o=0.57,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.243 -5.897 3.652 1.00 12.46 N ATOM 2 CA GLY A 1 -22.517 -4.628 4.365 1.00 11.79 C ATOM 3 C GLY A 1 -22.099 -3.422 3.551 1.00 10.99 C ATOM 4 O GLY A 1 -22.609 -3.198 2.450 1.00 10.97 O ATOM 0 H1 GLY A 1 -22.543 -6.699 4.242 1.00 12.46 H new ATOM 0 H2 GLY A 1 -22.769 -5.912 2.755 1.00 12.46 H new ATOM 0 H3 GLY A 1 -21.224 -5.973 3.457 1.00 12.46 H new ATOM 0 HA2 GLY A 1 -23.581 -4.562 4.592 1.00 11.79 H new ATOM 0 HA3 GLY A 1 -21.987 -4.625 5.317 1.00 11.79 H new ATOM 10 N THR A 2 -21.163 -2.650 4.081 1.00 10.53 N ATOM 11 CA THR A 2 -20.671 -1.468 3.400 1.00 9.94 C ATOM 12 C THR A 2 -19.625 -1.850 2.355 1.00 9.34 C ATOM 13 O THR A 2 -18.468 -2.120 2.687 1.00 9.37 O ATOM 14 CB THR A 2 -20.057 -0.467 4.399 1.00 10.31 C ATOM 15 OG1 THR A 2 -20.968 -0.233 5.484 1.00 10.84 O ATOM 16 CG2 THR A 2 -19.731 0.857 3.717 1.00 10.05 C ATOM 0 H THR A 2 -20.728 -2.825 4.987 1.00 10.53 H new ATOM 0 HA THR A 2 -21.519 -0.994 2.906 1.00 9.94 H new ATOM 0 HB THR A 2 -19.132 -0.898 4.783 1.00 10.31 H new ATOM 0 HG1 THR A 2 -20.569 0.403 6.115 1.00 10.84 H new ATOM 0 HG21 THR A 2 -19.299 1.544 4.444 1.00 10.05 H new ATOM 0 HG22 THR A 2 -19.017 0.685 2.912 1.00 10.05 H new ATOM 0 HG23 THR A 2 -20.644 1.289 3.307 1.00 10.05 H new ATOM 24 N ARG A 3 -20.044 -1.900 1.100 1.00 9.06 N ATOM 25 CA ARG A 3 -19.154 -2.262 0.007 1.00 8.71 C ATOM 26 C ARG A 3 -18.996 -1.087 -0.949 1.00 7.87 C ATOM 27 O ARG A 3 -19.865 -0.213 -1.021 1.00 7.62 O ATOM 28 CB ARG A 3 -19.708 -3.469 -0.752 1.00 9.23 C ATOM 29 CG ARG A 3 -20.023 -4.667 0.130 1.00 9.75 C ATOM 30 CD ARG A 3 -20.474 -5.860 -0.698 1.00 10.61 C ATOM 31 NE ARG A 3 -21.604 -5.530 -1.566 1.00 11.26 N ATOM 32 CZ ARG A 3 -21.645 -5.800 -2.871 1.00 12.04 C ATOM 33 NH1 ARG A 3 -20.649 -6.464 -3.447 1.00 12.27 N ATOM 34 NH2 ARG A 3 -22.697 -5.433 -3.593 1.00 12.75 N ATOM 0 H ARG A 3 -21.000 -1.693 0.812 1.00 9.06 H new ATOM 0 HA ARG A 3 -18.181 -2.521 0.424 1.00 8.71 H new ATOM 0 HB2 ARG A 3 -20.615 -3.169 -1.277 1.00 9.23 H new ATOM 0 HB3 ARG A 3 -18.986 -3.770 -1.511 1.00 9.23 H new ATOM 0 HG2 ARG A 3 -19.140 -4.937 0.709 1.00 9.75 H new ATOM 0 HG3 ARG A 3 -20.803 -4.401 0.843 1.00 9.75 H new ATOM 0 HD2 ARG A 3 -19.642 -6.215 -1.306 1.00 10.61 H new ATOM 0 HD3 ARG A 3 -20.754 -6.677 -0.033 1.00 10.61 H new ATOM 0 HE ARG A 3 -22.410 -5.065 -1.148 1.00 11.26 H new ATOM 0 HH11 ARG A 3 -19.850 -6.769 -2.891 1.00 12.27 H new ATOM 0 HH12 ARG A 3 -20.683 -6.669 -4.446 1.00 12.27 H new ATOM 0 HH21 ARG A 3 -23.475 -4.944 -3.149 1.00 12.75 H new ATOM 0 HH22 ARG A 3 -22.728 -5.640 -4.591 1.00 12.75 H new ATOM 48 N GLY A 783 -17.885 -1.062 -1.669 1.00 7.73 N ATOM 49 CA GLY A 783 -17.663 -0.029 -2.657 1.00 7.29 C ATOM 50 C GLY A 783 -18.505 -0.245 -3.898 1.00 7.97 C ATOM 51 O GLY A 783 -18.183 -1.089 -4.736 1.00 8.50 O ATOM 0 H GLY A 783 -17.130 -1.743 -1.585 1.00 7.73 H new ATOM 0 HA2 GLY A 783 -17.897 0.944 -2.224 1.00 7.29 H new ATOM 0 HA3 GLY A 783 -16.608 -0.010 -2.932 1.00 7.29 H new ATOM 55 N VAL A 784 -19.607 0.485 -3.990 1.00 8.24 N ATOM 56 CA VAL A 784 -20.490 0.417 -5.148 1.00 9.12 C ATOM 57 C VAL A 784 -20.748 1.829 -5.662 1.00 9.30 C ATOM 58 O VAL A 784 -21.798 2.417 -5.389 1.00 9.84 O ATOM 59 CB VAL A 784 -21.838 -0.265 -4.808 1.00 9.81 C ATOM 60 CG1 VAL A 784 -22.681 -0.455 -6.062 1.00 10.40 C ATOM 61 CG2 VAL A 784 -21.617 -1.601 -4.111 1.00 10.02 C ATOM 0 H VAL A 784 -19.914 1.138 -3.269 1.00 8.24 H new ATOM 0 HA VAL A 784 -19.999 -0.185 -5.913 1.00 9.12 H new ATOM 0 HB VAL A 784 -22.378 0.391 -4.125 1.00 9.81 H new ATOM 0 HG11 VAL A 784 -23.623 -0.936 -5.798 1.00 10.40 H new ATOM 0 HG12 VAL A 784 -22.884 0.516 -6.515 1.00 10.40 H new ATOM 0 HG13 VAL A 784 -22.141 -1.081 -6.772 1.00 10.40 H new ATOM 0 HG21 VAL A 784 -22.581 -2.057 -3.884 1.00 10.02 H new ATOM 0 HG22 VAL A 784 -21.047 -2.262 -4.764 1.00 10.02 H new ATOM 0 HG23 VAL A 784 -21.064 -1.441 -3.185 1.00 10.02 H new ATOM 71 N ASP A 785 -19.768 2.373 -6.384 1.00 9.09 N ATOM 72 CA ASP A 785 -19.808 3.763 -6.845 1.00 9.49 C ATOM 73 C ASP A 785 -20.096 4.706 -5.686 1.00 9.26 C ATOM 74 O ASP A 785 -20.867 5.660 -5.814 1.00 9.79 O ATOM 75 CB ASP A 785 -20.842 3.961 -7.959 1.00 10.33 C ATOM 76 CG ASP A 785 -20.322 3.523 -9.308 1.00 10.81 C ATOM 77 OD1 ASP A 785 -19.430 4.209 -9.857 1.00 10.90 O ATOM 78 OD2 ASP A 785 -20.799 2.497 -9.833 1.00 11.27 O ATOM 0 H ASP A 785 -18.928 1.867 -6.665 1.00 9.09 H new ATOM 0 HA ASP A 785 -18.826 3.998 -7.255 1.00 9.49 H new ATOM 0 HB2 ASP A 785 -21.744 3.397 -7.719 1.00 10.33 H new ATOM 0 HB3 ASP A 785 -21.126 5.012 -8.005 1.00 10.33 H new ATOM 83 N SER A 786 -19.477 4.417 -4.552 1.00 8.72 N ATOM 84 CA SER A 786 -19.656 5.206 -3.349 1.00 8.72 C ATOM 85 C SER A 786 -19.041 6.593 -3.529 1.00 8.95 C ATOM 86 O SER A 786 -17.923 6.722 -4.026 1.00 8.78 O ATOM 87 CB SER A 786 -19.002 4.482 -2.170 1.00 8.32 C ATOM 88 OG SER A 786 -19.427 3.126 -2.106 1.00 8.40 O ATOM 0 H SER A 786 -18.838 3.630 -4.442 1.00 8.72 H new ATOM 0 HA SER A 786 -20.721 5.328 -3.151 1.00 8.72 H new ATOM 0 HB2 SER A 786 -17.917 4.523 -2.270 1.00 8.32 H new ATOM 0 HB3 SER A 786 -19.256 4.991 -1.240 1.00 8.32 H new ATOM 0 HG SER A 786 -18.995 2.683 -1.346 1.00 8.40 H new ATOM 94 N PRO A 787 -19.767 7.649 -3.129 1.00 9.62 N ATOM 95 CA PRO A 787 -19.311 9.044 -3.254 1.00 10.14 C ATOM 96 C PRO A 787 -18.194 9.403 -2.263 1.00 9.98 C ATOM 97 O PRO A 787 -18.020 10.567 -1.891 1.00 10.54 O ATOM 98 CB PRO A 787 -20.574 9.866 -2.955 1.00 11.09 C ATOM 99 CG PRO A 787 -21.704 8.888 -2.976 1.00 11.09 C ATOM 100 CD PRO A 787 -21.114 7.579 -2.555 1.00 10.19 C ATOM 0 HA PRO A 787 -18.881 9.234 -4.237 1.00 10.14 H new ATOM 0 HB2 PRO A 787 -20.500 10.359 -1.986 1.00 11.09 H new ATOM 0 HB3 PRO A 787 -20.718 10.648 -3.700 1.00 11.09 H new ATOM 0 HG2 PRO A 787 -22.500 9.195 -2.298 1.00 11.09 H new ATOM 0 HG3 PRO A 787 -22.143 8.818 -3.971 1.00 11.09 H new ATOM 0 HD2 PRO A 787 -21.090 7.473 -1.470 1.00 10.19 H new ATOM 0 HD3 PRO A 787 -21.680 6.733 -2.945 1.00 10.19 H new ATOM 108 N SER A 788 -17.444 8.398 -1.851 1.00 9.44 N ATOM 109 CA SER A 788 -16.321 8.571 -0.953 1.00 9.46 C ATOM 110 C SER A 788 -15.276 7.516 -1.287 1.00 8.59 C ATOM 111 O SER A 788 -15.553 6.315 -1.226 1.00 8.05 O ATOM 112 CB SER A 788 -16.779 8.443 0.503 1.00 9.78 C ATOM 113 OG SER A 788 -15.728 8.740 1.406 1.00 10.45 O ATOM 0 H SER A 788 -17.600 7.430 -2.134 1.00 9.44 H new ATOM 0 HA SER A 788 -15.891 9.565 -1.076 1.00 9.46 H new ATOM 0 HB2 SER A 788 -17.616 9.118 0.683 1.00 9.78 H new ATOM 0 HB3 SER A 788 -17.141 7.431 0.684 1.00 9.78 H new ATOM 0 HG SER A 788 -14.929 9.004 0.903 1.00 10.45 H new ATOM 119 N ALA A 789 -14.089 7.978 -1.662 1.00 8.70 N ATOM 120 CA ALA A 789 -13.029 7.103 -2.145 1.00 8.24 C ATOM 121 C ALA A 789 -12.622 6.083 -1.093 1.00 7.43 C ATOM 122 O ALA A 789 -12.252 4.965 -1.425 1.00 7.05 O ATOM 123 CB ALA A 789 -11.823 7.924 -2.577 1.00 9.07 C ATOM 0 H ALA A 789 -13.835 8.966 -1.640 1.00 8.70 H new ATOM 0 HA ALA A 789 -13.416 6.557 -3.005 1.00 8.24 H new ATOM 0 HB1 ALA A 789 -11.039 7.257 -2.936 1.00 9.07 H new ATOM 0 HB2 ALA A 789 -12.114 8.605 -3.377 1.00 9.07 H new ATOM 0 HB3 ALA A 789 -11.451 8.498 -1.729 1.00 9.07 H new ATOM 129 N GLU A 790 -12.709 6.476 0.175 1.00 7.41 N ATOM 130 CA GLU A 790 -12.333 5.609 1.293 1.00 6.85 C ATOM 131 C GLU A 790 -13.118 4.305 1.295 1.00 6.15 C ATOM 132 O GLU A 790 -12.655 3.297 1.828 1.00 5.57 O ATOM 133 CB GLU A 790 -12.554 6.312 2.636 1.00 7.52 C ATOM 134 CG GLU A 790 -11.777 7.609 2.802 1.00 8.34 C ATOM 135 CD GLU A 790 -12.535 8.814 2.280 1.00 8.89 C ATOM 136 OE1 GLU A 790 -12.604 8.997 1.048 1.00 9.34 O ATOM 137 OE2 GLU A 790 -13.079 9.576 3.105 1.00 9.04 O ATOM 0 H GLU A 790 -13.040 7.399 0.458 1.00 7.41 H new ATOM 0 HA GLU A 790 -11.275 5.385 1.161 1.00 6.85 H new ATOM 0 HB2 GLU A 790 -13.617 6.522 2.751 1.00 7.52 H new ATOM 0 HB3 GLU A 790 -12.275 5.630 3.439 1.00 7.52 H new ATOM 0 HG2 GLU A 790 -11.547 7.758 3.857 1.00 8.34 H new ATOM 0 HG3 GLU A 790 -10.825 7.528 2.277 1.00 8.34 H new ATOM 144 N LEU A 791 -14.294 4.312 0.688 1.00 6.47 N ATOM 145 CA LEU A 791 -15.175 3.156 0.743 1.00 6.23 C ATOM 146 C LEU A 791 -14.813 2.127 -0.321 1.00 5.59 C ATOM 147 O LEU A 791 -15.589 1.221 -0.614 1.00 5.63 O ATOM 148 CB LEU A 791 -16.636 3.584 0.598 1.00 7.19 C ATOM 149 CG LEU A 791 -17.148 4.518 1.695 1.00 8.14 C ATOM 150 CD1 LEU A 791 -18.585 4.922 1.419 1.00 8.67 C ATOM 151 CD2 LEU A 791 -17.036 3.849 3.056 1.00 8.68 C ATOM 0 H LEU A 791 -14.659 5.101 0.154 1.00 6.47 H new ATOM 0 HA LEU A 791 -15.043 2.687 1.718 1.00 6.23 H new ATOM 0 HB2 LEU A 791 -16.760 4.078 -0.366 1.00 7.19 H new ATOM 0 HB3 LEU A 791 -17.261 2.691 0.581 1.00 7.19 H new ATOM 0 HG LEU A 791 -16.532 5.417 1.700 1.00 8.14 H new ATOM 0 HD11 LEU A 791 -18.934 5.587 2.209 1.00 8.67 H new ATOM 0 HD12 LEU A 791 -18.640 5.438 0.460 1.00 8.67 H new ATOM 0 HD13 LEU A 791 -19.214 4.032 1.389 1.00 8.67 H new ATOM 0 HD21 LEU A 791 -17.404 4.527 3.826 1.00 8.68 H new ATOM 0 HD22 LEU A 791 -17.630 2.935 3.062 1.00 8.68 H new ATOM 0 HD23 LEU A 791 -15.993 3.605 3.257 1.00 8.68 H new ATOM 163 N ASP A 792 -13.625 2.271 -0.883 1.00 5.35 N ATOM 164 CA ASP A 792 -13.103 1.310 -1.849 1.00 5.15 C ATOM 165 C ASP A 792 -12.290 0.246 -1.114 1.00 4.42 C ATOM 166 O ASP A 792 -11.781 -0.702 -1.711 1.00 4.59 O ATOM 167 CB ASP A 792 -12.244 2.030 -2.900 1.00 5.99 C ATOM 168 CG ASP A 792 -11.689 1.100 -3.967 1.00 6.61 C ATOM 169 OD1 ASP A 792 -12.395 0.846 -4.968 1.00 7.10 O ATOM 170 OD2 ASP A 792 -10.546 0.616 -3.809 1.00 6.86 O ATOM 0 H ASP A 792 -12.997 3.050 -0.687 1.00 5.35 H new ATOM 0 HA ASP A 792 -13.930 0.824 -2.367 1.00 5.15 H new ATOM 0 HB2 ASP A 792 -12.843 2.804 -3.379 1.00 5.99 H new ATOM 0 HB3 ASP A 792 -11.416 2.532 -2.400 1.00 5.99 H new ATOM 175 N LYS A 793 -12.208 0.419 0.203 1.00 4.10 N ATOM 176 CA LYS A 793 -11.458 -0.470 1.099 1.00 4.01 C ATOM 177 C LYS A 793 -9.958 -0.229 0.977 1.00 3.58 C ATOM 178 O LYS A 793 -9.337 0.290 1.901 1.00 4.03 O ATOM 179 CB LYS A 793 -11.792 -1.946 0.856 1.00 4.28 C ATOM 180 CG LYS A 793 -13.242 -2.302 1.147 1.00 4.61 C ATOM 181 CD LYS A 793 -13.607 -2.009 2.592 1.00 5.21 C ATOM 182 CE LYS A 793 -15.016 -2.474 2.918 1.00 5.75 C ATOM 183 NZ LYS A 793 -15.373 -2.201 4.334 1.00 6.30 N ATOM 0 H LYS A 793 -12.666 1.190 0.689 1.00 4.10 H new ATOM 0 HA LYS A 793 -11.764 -0.231 2.117 1.00 4.01 H new ATOM 0 HB2 LYS A 793 -11.568 -2.194 -0.181 1.00 4.28 H new ATOM 0 HB3 LYS A 793 -11.144 -2.563 1.478 1.00 4.28 H new ATOM 0 HG2 LYS A 793 -13.897 -1.737 0.483 1.00 4.61 H new ATOM 0 HG3 LYS A 793 -13.408 -3.358 0.935 1.00 4.61 H new ATOM 0 HD2 LYS A 793 -12.897 -2.504 3.255 1.00 5.21 H new ATOM 0 HD3 LYS A 793 -13.524 -0.938 2.779 1.00 5.21 H new ATOM 0 HE2 LYS A 793 -15.726 -1.972 2.261 1.00 5.75 H new ATOM 0 HE3 LYS A 793 -15.101 -3.543 2.721 1.00 5.75 H new ATOM 0 HZ1 LYS A 793 -16.341 -2.532 4.518 1.00 6.30 H new ATOM 0 HZ2 LYS A 793 -14.711 -2.701 4.961 1.00 6.30 H new ATOM 0 HZ3 LYS A 793 -15.317 -1.178 4.515 1.00 6.30 H new ATOM 197 N LYS A 794 -9.373 -0.595 -0.155 1.00 3.13 N ATOM 198 CA LYS A 794 -7.976 -0.281 -0.402 1.00 2.87 C ATOM 199 C LYS A 794 -7.848 1.194 -0.754 1.00 2.23 C ATOM 200 O LYS A 794 -6.983 1.894 -0.225 1.00 2.88 O ATOM 201 CB LYS A 794 -7.365 -1.171 -1.497 1.00 3.43 C ATOM 202 CG LYS A 794 -8.250 -1.390 -2.716 1.00 4.13 C ATOM 203 CD LYS A 794 -9.032 -2.691 -2.610 1.00 4.94 C ATOM 204 CE LYS A 794 -9.876 -2.946 -3.850 1.00 5.82 C ATOM 205 NZ LYS A 794 -11.010 -1.998 -3.954 1.00 6.55 N ATOM 0 H LYS A 794 -9.838 -1.103 -0.907 1.00 3.13 H new ATOM 0 HA LYS A 794 -7.411 -0.486 0.508 1.00 2.87 H new ATOM 0 HB2 LYS A 794 -6.426 -0.725 -1.824 1.00 3.43 H new ATOM 0 HB3 LYS A 794 -7.124 -2.141 -1.063 1.00 3.43 H new ATOM 0 HG2 LYS A 794 -8.943 -0.555 -2.819 1.00 4.13 H new ATOM 0 HG3 LYS A 794 -7.635 -1.406 -3.616 1.00 4.13 H new ATOM 0 HD2 LYS A 794 -8.340 -3.520 -2.465 1.00 4.94 H new ATOM 0 HD3 LYS A 794 -9.677 -2.657 -1.732 1.00 4.94 H new ATOM 0 HE2 LYS A 794 -9.250 -2.861 -4.738 1.00 5.82 H new ATOM 0 HE3 LYS A 794 -10.258 -3.967 -3.825 1.00 5.82 H new ATOM 0 HZ1 LYS A 794 -11.742 -2.399 -4.574 1.00 6.55 H new ATOM 0 HZ2 LYS A 794 -11.410 -1.830 -3.009 1.00 6.55 H new ATOM 0 HZ3 LYS A 794 -10.675 -1.098 -4.353 1.00 6.55 H new ATOM 219 N ALA A 795 -8.741 1.645 -1.638 1.00 1.46 N ATOM 220 CA ALA A 795 -8.976 3.065 -1.894 1.00 1.19 C ATOM 221 C ALA A 795 -7.706 3.855 -2.194 1.00 0.93 C ATOM 222 O ALA A 795 -7.254 3.918 -3.338 1.00 1.48 O ATOM 223 CB ALA A 795 -9.709 3.669 -0.707 1.00 1.56 C ATOM 0 H ALA A 795 -9.326 1.027 -2.201 1.00 1.46 H new ATOM 0 HA ALA A 795 -9.584 3.132 -2.797 1.00 1.19 H new ATOM 0 HB1 ALA A 795 -9.888 4.728 -0.891 1.00 1.56 H new ATOM 0 HB2 ALA A 795 -10.662 3.158 -0.570 1.00 1.56 H new ATOM 0 HB3 ALA A 795 -9.103 3.554 0.192 1.00 1.56 H new ATOM 229 N ASN A 796 -7.157 4.462 -1.157 1.00 0.66 N ATOM 230 CA ASN A 796 -5.990 5.325 -1.280 1.00 0.56 C ATOM 231 C ASN A 796 -4.714 4.518 -1.508 1.00 0.43 C ATOM 232 O ASN A 796 -4.051 4.069 -0.574 1.00 0.44 O ATOM 233 CB ASN A 796 -5.867 6.238 -0.041 1.00 0.75 C ATOM 234 CG ASN A 796 -5.527 5.540 1.288 1.00 0.93 C ATOM 235 OD1 ASN A 796 -5.806 4.242 1.426 1.00 1.68 O flip ATOM 236 ND2 ASN A 796 -4.977 6.175 2.183 1.00 1.01 N flip ATOM 0 H ASN A 796 -7.507 4.372 -0.203 1.00 0.66 H new ATOM 0 HA ASN A 796 -6.126 5.956 -2.158 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -5.099 6.985 -0.241 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -6.808 6.773 0.084 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -4.774 7.166 2.054 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -4.723 5.711 3.055 1.00 1.01 H new ATOM 243 N LEU A 797 -4.366 4.311 -2.766 1.00 0.40 N ATOM 244 CA LEU A 797 -3.183 3.560 -3.087 1.00 0.32 C ATOM 245 C LEU A 797 -2.076 4.518 -3.498 1.00 0.30 C ATOM 246 O LEU A 797 -2.325 5.508 -4.185 1.00 0.38 O ATOM 247 CB LEU A 797 -3.462 2.579 -4.226 1.00 0.38 C ATOM 248 CG LEU A 797 -4.778 1.800 -4.127 1.00 0.44 C ATOM 249 CD1 LEU A 797 -4.956 0.906 -5.346 1.00 0.55 C ATOM 250 CD2 LEU A 797 -4.828 0.976 -2.852 1.00 0.45 C ATOM 0 H LEU A 797 -4.888 4.654 -3.572 1.00 0.40 H new ATOM 0 HA LEU A 797 -2.875 2.993 -2.208 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.458 3.132 -5.165 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -2.641 1.864 -4.274 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.597 2.518 -4.097 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -5.895 0.359 -5.262 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -4.973 1.519 -6.247 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -4.128 0.199 -5.403 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -5.772 0.433 -2.806 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -4.001 0.266 -2.845 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -4.747 1.636 -1.989 1.00 0.45 H new ATOM 262 N LEU A 798 -0.869 4.219 -3.080 1.00 0.23 N ATOM 263 CA LEU A 798 0.306 4.972 -3.483 1.00 0.23 C ATOM 264 C LEU A 798 1.444 3.985 -3.606 1.00 0.21 C ATOM 265 O LEU A 798 1.485 2.994 -2.878 1.00 0.43 O ATOM 266 CB LEU A 798 0.606 6.154 -2.522 1.00 0.31 C ATOM 267 CG LEU A 798 1.176 5.851 -1.121 1.00 0.39 C ATOM 268 CD1 LEU A 798 0.387 4.770 -0.399 1.00 1.30 C ATOM 269 CD2 LEU A 798 2.651 5.502 -1.209 1.00 1.31 C ATOM 0 H LEU A 798 -0.668 3.444 -2.448 1.00 0.23 H new ATOM 0 HA LEU A 798 0.144 5.457 -4.446 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.308 6.818 -3.026 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.321 6.712 -2.387 1.00 0.31 H new ATOM 0 HG LEU A 798 1.075 6.757 -0.523 1.00 0.39 H new ATOM 0 HD11 LEU A 798 0.827 4.592 0.582 1.00 1.30 H new ATOM 0 HD12 LEU A 798 -0.647 5.093 -0.280 1.00 1.30 H new ATOM 0 HD13 LEU A 798 0.415 3.849 -0.981 1.00 1.30 H new ATOM 0 HD21 LEU A 798 3.035 5.291 -0.211 1.00 1.31 H new ATOM 0 HD22 LEU A 798 2.780 4.623 -1.840 1.00 1.31 H new ATOM 0 HD23 LEU A 798 3.198 6.341 -1.639 1.00 1.31 H new ATOM 281 N LYS A 799 2.314 4.185 -4.582 1.00 0.27 N ATOM 282 CA LYS A 799 3.234 3.117 -4.905 1.00 0.25 C ATOM 283 C LYS A 799 4.589 3.262 -4.230 1.00 0.23 C ATOM 284 O LYS A 799 5.178 4.341 -4.154 1.00 0.28 O ATOM 285 CB LYS A 799 3.372 2.896 -6.412 1.00 0.27 C ATOM 286 CG LYS A 799 4.020 4.066 -7.132 1.00 0.32 C ATOM 287 CD LYS A 799 4.155 3.809 -8.622 1.00 1.11 C ATOM 288 CE LYS A 799 4.599 5.056 -9.369 1.00 1.03 C ATOM 289 NZ LYS A 799 3.581 6.134 -9.297 1.00 1.78 N ATOM 0 H LYS A 799 2.400 5.035 -5.139 1.00 0.27 H new ATOM 0 HA LYS A 799 2.783 2.216 -4.489 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.963 1.997 -6.588 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.385 2.717 -6.838 1.00 0.27 H new ATOM 0 HG2 LYS A 799 3.426 4.965 -6.971 1.00 0.32 H new ATOM 0 HG3 LYS A 799 5.005 4.254 -6.705 1.00 0.32 H new ATOM 0 HD2 LYS A 799 4.876 3.008 -8.789 1.00 1.11 H new ATOM 0 HD3 LYS A 799 3.200 3.467 -9.020 1.00 1.11 H new ATOM 0 HE2 LYS A 799 5.539 5.415 -8.950 1.00 1.03 H new ATOM 0 HE3 LYS A 799 4.790 4.806 -10.413 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 3.857 6.914 -9.927 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 2.657 5.759 -9.593 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 3.515 6.485 -8.320 1.00 1.78 H new ATOM 303 N CYS A 800 5.011 2.117 -3.715 1.00 0.21 N ATOM 304 CA CYS A 800 6.327 1.859 -3.177 1.00 0.23 C ATOM 305 C CYS A 800 7.414 2.444 -4.069 1.00 0.21 C ATOM 306 O CYS A 800 7.681 1.904 -5.135 1.00 0.25 O ATOM 307 CB CYS A 800 6.398 0.336 -3.158 1.00 0.30 C ATOM 308 SG CYS A 800 7.900 -0.466 -2.578 1.00 0.28 S ATOM 0 H CYS A 800 4.404 1.299 -3.661 1.00 0.21 H new ATOM 0 HA CYS A 800 6.483 2.311 -2.197 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.575 -0.023 -2.540 1.00 0.30 H new ATOM 0 HB3 CYS A 800 6.211 -0.014 -4.173 1.00 0.30 H new ATOM 313 N GLU A 801 8.033 3.542 -3.634 1.00 0.22 N ATOM 314 CA GLU A 801 9.048 4.236 -4.435 1.00 0.27 C ATOM 315 C GLU A 801 10.320 3.400 -4.634 1.00 0.27 C ATOM 316 O GLU A 801 11.348 3.919 -5.063 1.00 0.36 O ATOM 317 CB GLU A 801 9.400 5.591 -3.808 1.00 0.42 C ATOM 318 CG GLU A 801 9.898 5.508 -2.377 1.00 1.31 C ATOM 319 CD GLU A 801 10.386 6.844 -1.854 1.00 1.87 C ATOM 320 OE1 GLU A 801 9.549 7.674 -1.450 1.00 2.42 O ATOM 321 OE2 GLU A 801 11.617 7.073 -1.859 1.00 2.31 O ATOM 0 H GLU A 801 7.850 3.973 -2.728 1.00 0.22 H new ATOM 0 HA GLU A 801 8.610 4.396 -5.420 1.00 0.27 H new ATOM 0 HB2 GLU A 801 10.164 6.073 -4.418 1.00 0.42 H new ATOM 0 HB3 GLU A 801 8.518 6.231 -3.837 1.00 0.42 H new ATOM 0 HG2 GLU A 801 9.095 5.142 -1.737 1.00 1.31 H new ATOM 0 HG3 GLU A 801 10.708 4.781 -2.319 1.00 1.31 H new ATOM 328 N TYR A 802 10.247 2.114 -4.320 1.00 0.24 N ATOM 329 CA TYR A 802 11.358 1.210 -4.557 1.00 0.28 C ATOM 330 C TYR A 802 11.067 0.348 -5.786 1.00 0.28 C ATOM 331 O TYR A 802 11.912 0.197 -6.667 1.00 0.51 O ATOM 332 CB TYR A 802 11.625 0.331 -3.321 1.00 0.31 C ATOM 333 CG TYR A 802 12.863 -0.536 -3.435 1.00 0.42 C ATOM 334 CD1 TYR A 802 14.124 -0.020 -3.158 1.00 0.53 C ATOM 335 CD2 TYR A 802 12.773 -1.871 -3.812 1.00 0.53 C ATOM 336 CE1 TYR A 802 15.255 -0.804 -3.254 1.00 0.67 C ATOM 337 CE2 TYR A 802 13.902 -2.662 -3.907 1.00 0.67 C ATOM 338 CZ TYR A 802 15.138 -2.123 -3.629 1.00 0.72 C ATOM 339 OH TYR A 802 16.264 -2.908 -3.717 1.00 0.87 O ATOM 0 H TYR A 802 9.428 1.675 -3.900 1.00 0.24 H new ATOM 0 HA TYR A 802 12.257 1.798 -4.743 1.00 0.28 H new ATOM 0 HB2 TYR A 802 11.724 0.973 -2.446 1.00 0.31 H new ATOM 0 HB3 TYR A 802 10.760 -0.310 -3.150 1.00 0.31 H new ATOM 0 HD1 TYR A 802 14.220 1.014 -2.862 1.00 0.53 H new ATOM 0 HD2 TYR A 802 11.806 -2.297 -4.034 1.00 0.53 H new ATOM 0 HE1 TYR A 802 16.226 -0.385 -3.036 1.00 0.67 H new ATOM 0 HE2 TYR A 802 13.815 -3.698 -4.198 1.00 0.67 H new ATOM 0 HH TYR A 802 16.011 -3.814 -3.993 1.00 0.87 H new ATOM 349 N CYS A 803 9.863 -0.207 -5.847 1.00 0.28 N ATOM 350 CA CYS A 803 9.479 -1.067 -6.964 1.00 0.26 C ATOM 351 C CYS A 803 8.331 -0.490 -7.799 1.00 0.22 C ATOM 352 O CYS A 803 8.191 -0.843 -8.968 1.00 0.25 O ATOM 353 CB CYS A 803 9.125 -2.456 -6.442 1.00 0.29 C ATOM 354 SG CYS A 803 7.978 -2.429 -5.036 1.00 0.29 S ATOM 0 H CYS A 803 9.138 -0.079 -5.141 1.00 0.28 H new ATOM 0 HA CYS A 803 10.336 -1.132 -7.634 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.683 -3.038 -7.251 1.00 0.29 H new ATOM 0 HB3 CYS A 803 10.040 -2.968 -6.145 1.00 0.29 H new ATOM 359 N GLY A 804 7.513 0.376 -7.225 1.00 0.22 N ATOM 360 CA GLY A 804 6.500 1.052 -8.013 1.00 0.24 C ATOM 361 C GLY A 804 5.155 0.355 -7.974 1.00 0.23 C ATOM 362 O GLY A 804 4.287 0.624 -8.803 1.00 0.27 O ATOM 0 H GLY A 804 7.529 0.623 -6.236 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.385 2.072 -7.648 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.838 1.120 -9.047 1.00 0.24 H new ATOM 366 N LYS A 805 4.974 -0.542 -7.017 1.00 0.22 N ATOM 367 CA LYS A 805 3.724 -1.275 -6.906 1.00 0.26 C ATOM 368 C LYS A 805 2.723 -0.489 -6.068 1.00 0.20 C ATOM 369 O LYS A 805 3.075 0.040 -5.010 1.00 0.21 O ATOM 370 CB LYS A 805 3.973 -2.661 -6.308 1.00 0.39 C ATOM 371 CG LYS A 805 4.902 -3.509 -7.158 1.00 0.96 C ATOM 372 CD LYS A 805 5.114 -4.890 -6.565 1.00 1.57 C ATOM 373 CE LYS A 805 6.041 -5.723 -7.435 1.00 2.01 C ATOM 374 NZ LYS A 805 5.468 -5.969 -8.786 1.00 2.31 N ATOM 0 H LYS A 805 5.671 -0.778 -6.311 1.00 0.22 H new ATOM 0 HA LYS A 805 3.302 -1.407 -7.902 1.00 0.26 H new ATOM 0 HB2 LYS A 805 4.399 -2.550 -5.311 1.00 0.39 H new ATOM 0 HB3 LYS A 805 3.021 -3.178 -6.192 1.00 0.39 H new ATOM 0 HG2 LYS A 805 4.488 -3.605 -8.162 1.00 0.96 H new ATOM 0 HG3 LYS A 805 5.864 -3.005 -7.257 1.00 0.96 H new ATOM 0 HD2 LYS A 805 5.535 -4.798 -5.564 1.00 1.57 H new ATOM 0 HD3 LYS A 805 4.154 -5.396 -6.462 1.00 1.57 H new ATOM 0 HE2 LYS A 805 6.999 -5.213 -7.535 1.00 2.01 H new ATOM 0 HE3 LYS A 805 6.237 -6.677 -6.945 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 6.005 -6.723 -9.259 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 4.473 -6.258 -8.694 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 5.524 -5.098 -9.351 1.00 2.31 H new ATOM 388 N TYR A 806 1.487 -0.416 -6.531 1.00 0.18 N ATOM 389 CA TYR A 806 0.452 0.336 -5.838 1.00 0.18 C ATOM 390 C TYR A 806 -0.200 -0.515 -4.765 1.00 0.21 C ATOM 391 O TYR A 806 -0.542 -1.678 -4.995 1.00 0.26 O ATOM 392 CB TYR A 806 -0.612 0.834 -6.817 1.00 0.23 C ATOM 393 CG TYR A 806 -0.129 1.935 -7.731 1.00 0.34 C ATOM 394 CD1 TYR A 806 0.453 1.646 -8.956 1.00 0.50 C ATOM 395 CD2 TYR A 806 -0.250 3.267 -7.357 1.00 0.49 C ATOM 396 CE1 TYR A 806 0.904 2.654 -9.784 1.00 0.69 C ATOM 397 CE2 TYR A 806 0.195 4.280 -8.181 1.00 0.66 C ATOM 398 CZ TYR A 806 0.772 3.970 -9.391 1.00 0.72 C ATOM 399 OH TYR A 806 1.228 4.979 -10.207 1.00 0.93 O ATOM 0 H TYR A 806 1.173 -0.871 -7.389 1.00 0.18 H new ATOM 0 HA TYR A 806 0.927 1.198 -5.369 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -0.956 -0.004 -7.423 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.472 1.194 -6.253 1.00 0.23 H new ATOM 0 HD1 TYR A 806 0.555 0.617 -9.267 1.00 0.50 H new ATOM 0 HD2 TYR A 806 -0.699 3.514 -6.406 1.00 0.49 H new ATOM 0 HE1 TYR A 806 1.358 2.414 -10.734 1.00 0.69 H new ATOM 0 HE2 TYR A 806 0.091 5.311 -7.878 1.00 0.66 H new ATOM 0 HH TYR A 806 0.687 5.784 -10.066 1.00 0.93 H new ATOM 409 N ALA A 807 -0.361 0.084 -3.599 1.00 0.22 N ATOM 410 CA ALA A 807 -0.933 -0.598 -2.456 1.00 0.26 C ATOM 411 C ALA A 807 -1.555 0.415 -1.510 1.00 0.24 C ATOM 412 O ALA A 807 -1.199 1.595 -1.548 1.00 0.24 O ATOM 413 CB ALA A 807 0.150 -1.394 -1.748 1.00 0.31 C ATOM 0 H ALA A 807 -0.099 1.053 -3.420 1.00 0.22 H new ATOM 0 HA ALA A 807 -1.712 -1.283 -2.791 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -0.279 -1.908 -0.888 1.00 0.31 H new ATOM 0 HB2 ALA A 807 0.571 -2.128 -2.436 1.00 0.31 H new ATOM 0 HB3 ALA A 807 0.937 -0.719 -1.412 1.00 0.31 H new ATOM 419 N PRO A 808 -2.498 -0.025 -0.661 1.00 0.25 N ATOM 420 CA PRO A 808 -3.182 0.862 0.277 1.00 0.24 C ATOM 421 C PRO A 808 -2.236 1.361 1.355 1.00 0.22 C ATOM 422 O PRO A 808 -1.492 0.581 1.953 1.00 0.24 O ATOM 423 CB PRO A 808 -4.277 -0.022 0.882 1.00 0.28 C ATOM 424 CG PRO A 808 -3.776 -1.412 0.726 1.00 0.57 C ATOM 425 CD PRO A 808 -2.960 -1.421 -0.537 1.00 0.32 C ATOM 0 HA PRO A 808 -3.575 1.756 -0.207 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.447 0.221 1.931 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.227 0.116 0.365 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -3.171 -1.707 1.583 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -4.603 -2.119 0.661 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -2.123 -2.116 -0.469 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -3.556 -1.724 -1.398 1.00 0.32 H new ATOM 433 N ALA A 809 -2.249 2.676 1.551 1.00 0.22 N ATOM 434 CA ALA A 809 -1.403 3.357 2.540 1.00 0.24 C ATOM 435 C ALA A 809 -1.361 2.650 3.903 1.00 0.24 C ATOM 436 O ALA A 809 -0.378 2.759 4.639 1.00 0.29 O ATOM 437 CB ALA A 809 -1.890 4.784 2.726 1.00 0.28 C ATOM 0 H ALA A 809 -2.851 3.310 1.025 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.387 3.339 2.147 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.263 5.290 3.460 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -1.835 5.314 1.775 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -2.922 4.773 3.077 1.00 0.28 H new ATOM 443 N GLU A 810 -2.446 1.951 4.233 1.00 0.23 N ATOM 444 CA GLU A 810 -2.554 1.197 5.486 1.00 0.25 C ATOM 445 C GLU A 810 -1.433 0.176 5.616 1.00 0.26 C ATOM 446 O GLU A 810 -0.955 -0.104 6.715 1.00 0.34 O ATOM 447 CB GLU A 810 -3.900 0.468 5.567 1.00 0.31 C ATOM 448 CG GLU A 810 -5.097 1.373 5.818 1.00 1.25 C ATOM 449 CD GLU A 810 -5.308 2.395 4.723 1.00 2.13 C ATOM 450 OE1 GLU A 810 -5.587 1.988 3.579 1.00 2.86 O ATOM 451 OE2 GLU A 810 -5.208 3.607 5.009 1.00 2.64 O ATOM 0 H GLU A 810 -3.275 1.890 3.642 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.477 1.917 6.301 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -4.061 -0.075 4.636 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -3.849 -0.274 6.364 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -5.994 0.761 5.913 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -4.961 1.890 6.768 1.00 1.25 H new ATOM 458 N GLN A 811 -1.014 -0.370 4.487 1.00 0.30 N ATOM 459 CA GLN A 811 0.003 -1.400 4.468 1.00 0.39 C ATOM 460 C GLN A 811 1.385 -0.780 4.654 1.00 0.40 C ATOM 461 O GLN A 811 2.312 -1.432 5.135 1.00 0.54 O ATOM 462 CB GLN A 811 -0.071 -2.168 3.149 1.00 0.55 C ATOM 463 CG GLN A 811 1.092 -3.111 2.922 1.00 0.79 C ATOM 464 CD GLN A 811 1.060 -3.735 1.549 1.00 0.76 C ATOM 465 OE1 GLN A 811 1.562 -3.003 0.571 1.00 1.28 O flip ATOM 466 NE2 GLN A 811 0.551 -4.839 1.362 1.00 0.80 N flip ATOM 0 H GLN A 811 -1.368 -0.112 3.566 1.00 0.30 H new ATOM 0 HA GLN A 811 -0.172 -2.094 5.290 1.00 0.39 H new ATOM 0 HB2 GLN A 811 -0.999 -2.739 3.124 1.00 0.55 H new ATOM 0 HB3 GLN A 811 -0.113 -1.454 2.326 1.00 0.55 H new ATOM 0 HG2 GLN A 811 2.028 -2.568 3.051 1.00 0.79 H new ATOM 0 HG3 GLN A 811 1.073 -3.897 3.677 1.00 0.79 H new ATOM 0 HE21 GLN A 811 0.176 -5.368 2.150 1.00 0.80 H new ATOM 0 HE22 GLN A 811 0.504 -5.226 0.419 1.00 0.80 H new ATOM 475 N PHE A 812 1.512 0.480 4.253 1.00 0.41 N ATOM 476 CA PHE A 812 2.758 1.230 4.392 1.00 0.45 C ATOM 477 C PHE A 812 3.102 1.550 5.850 1.00 0.50 C ATOM 478 O PHE A 812 3.159 2.710 6.252 1.00 0.50 O ATOM 479 CB PHE A 812 2.654 2.520 3.578 1.00 0.43 C ATOM 480 CG PHE A 812 2.740 2.279 2.097 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.725 1.623 1.426 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.850 2.689 1.385 1.00 0.53 C ATOM 483 CE1 PHE A 812 1.818 1.380 0.069 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.949 2.454 0.027 1.00 0.54 C ATOM 485 CZ PHE A 812 2.932 1.796 -0.631 1.00 0.46 C ATOM 0 H PHE A 812 0.755 1.011 3.822 1.00 0.41 H new ATOM 0 HA PHE A 812 3.567 0.604 4.015 1.00 0.45 H new ATOM 0 HB2 PHE A 812 1.710 3.015 3.807 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.451 3.200 3.878 1.00 0.43 H new ATOM 0 HD1 PHE A 812 0.850 1.297 1.968 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.652 3.200 1.897 1.00 0.53 H new ATOM 0 HE1 PHE A 812 1.019 0.865 -0.444 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.821 2.785 -0.518 1.00 0.54 H new ATOM 0 HZ PHE A 812 3.007 1.607 -1.692 1.00 0.46 H new ATOM 495 N ARG A 813 3.310 0.502 6.626 1.00 0.61 N ATOM 496 CA ARG A 813 3.807 0.612 7.990 1.00 0.70 C ATOM 497 C ARG A 813 5.306 0.848 7.964 1.00 0.61 C ATOM 498 O ARG A 813 6.022 0.268 7.149 1.00 1.07 O ATOM 499 CB ARG A 813 3.494 -0.662 8.781 1.00 0.98 C ATOM 500 CG ARG A 813 2.006 -0.999 8.870 1.00 1.09 C ATOM 501 CD ARG A 813 1.183 0.140 9.469 1.00 1.43 C ATOM 502 NE ARG A 813 0.911 1.199 8.494 1.00 2.25 N ATOM 503 CZ ARG A 813 0.571 2.449 8.813 1.00 3.06 C ATOM 504 NH1 ARG A 813 0.438 2.802 10.087 1.00 3.30 N ATOM 505 NH2 ARG A 813 0.357 3.341 7.853 1.00 4.06 N ATOM 0 H ARG A 813 3.138 -0.458 6.327 1.00 0.61 H new ATOM 0 HA ARG A 813 3.313 1.452 8.479 1.00 0.70 H new ATOM 0 HB2 ARG A 813 4.017 -1.500 8.319 1.00 0.98 H new ATOM 0 HB3 ARG A 813 3.891 -0.555 9.790 1.00 0.98 H new ATOM 0 HG2 ARG A 813 1.629 -1.230 7.874 1.00 1.09 H new ATOM 0 HG3 ARG A 813 1.875 -1.895 9.476 1.00 1.09 H new ATOM 0 HD2 ARG A 813 0.240 -0.255 9.846 1.00 1.43 H new ATOM 0 HD3 ARG A 813 1.716 0.562 10.321 1.00 1.43 H new ATOM 0 HE ARG A 813 0.987 0.965 7.504 1.00 2.25 H new ATOM 0 HH11 ARG A 813 0.596 2.116 10.825 1.00 3.30 H new ATOM 0 HH12 ARG A 813 0.178 3.759 10.327 1.00 3.30 H new ATOM 0 HH21 ARG A 813 0.453 3.070 6.874 1.00 4.06 H new ATOM 0 HH22 ARG A 813 0.097 4.297 8.094 1.00 4.06 H new ATOM 519 N GLY A 814 5.771 1.713 8.847 1.00 1.42 N ATOM 520 CA GLY A 814 7.165 2.096 8.847 1.00 1.49 C ATOM 521 C GLY A 814 7.373 3.374 8.065 1.00 1.28 C ATOM 522 O GLY A 814 7.847 4.376 8.602 1.00 2.06 O ATOM 0 H GLY A 814 5.205 2.160 9.568 1.00 1.42 H new ATOM 0 HA2 GLY A 814 7.509 2.232 9.872 1.00 1.49 H new ATOM 0 HA3 GLY A 814 7.766 1.297 8.413 1.00 1.49 H new ATOM 526 N SER A 815 6.988 3.351 6.798 1.00 0.54 N ATOM 527 CA SER A 815 7.066 4.529 5.951 1.00 0.73 C ATOM 528 C SER A 815 6.040 4.460 4.830 1.00 0.74 C ATOM 529 O SER A 815 5.906 3.430 4.164 1.00 1.58 O ATOM 530 CB SER A 815 8.469 4.669 5.352 1.00 1.16 C ATOM 531 OG SER A 815 9.433 4.963 6.350 1.00 1.93 O ATOM 0 H SER A 815 6.616 2.523 6.332 1.00 0.54 H new ATOM 0 HA SER A 815 6.852 5.399 6.571 1.00 0.73 H new ATOM 0 HB2 SER A 815 8.742 3.745 4.842 1.00 1.16 H new ATOM 0 HB3 SER A 815 8.468 5.459 4.601 1.00 1.16 H new ATOM 0 HG SER A 815 9.005 4.952 7.232 1.00 1.93 H new ATOM 537 N LYS A 816 5.329 5.563 4.616 1.00 0.63 N ATOM 538 CA LYS A 816 4.420 5.702 3.483 1.00 0.54 C ATOM 539 C LYS A 816 5.228 5.950 2.215 1.00 0.54 C ATOM 540 O LYS A 816 5.009 6.923 1.497 1.00 0.77 O ATOM 541 CB LYS A 816 3.441 6.855 3.717 1.00 0.68 C ATOM 542 CG LYS A 816 2.113 6.444 4.348 1.00 0.87 C ATOM 543 CD LYS A 816 2.281 5.813 5.725 1.00 1.16 C ATOM 544 CE LYS A 816 2.849 6.787 6.748 1.00 1.24 C ATOM 545 NZ LYS A 816 2.049 8.037 6.838 1.00 1.66 N ATOM 0 H LYS A 816 5.366 6.383 5.221 1.00 0.63 H new ATOM 0 HA LYS A 816 3.845 4.783 3.374 1.00 0.54 H new ATOM 0 HB2 LYS A 816 3.919 7.595 4.358 1.00 0.68 H new ATOM 0 HB3 LYS A 816 3.239 7.342 2.763 1.00 0.68 H new ATOM 0 HG2 LYS A 816 1.470 7.320 4.431 1.00 0.87 H new ATOM 0 HG3 LYS A 816 1.607 5.738 3.690 1.00 0.87 H new ATOM 0 HD2 LYS A 816 1.315 5.447 6.074 1.00 1.16 H new ATOM 0 HD3 LYS A 816 2.940 4.948 5.647 1.00 1.16 H new ATOM 0 HE2 LYS A 816 2.881 6.307 7.726 1.00 1.24 H new ATOM 0 HE3 LYS A 816 3.877 7.034 6.481 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 2.332 8.570 7.685 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 2.217 8.618 5.992 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 1.039 7.799 6.900 1.00 1.66 H new ATOM 559 N ARG A 817 6.160 5.057 1.959 1.00 0.44 N ATOM 560 CA ARG A 817 7.131 5.189 0.890 1.00 0.44 C ATOM 561 C ARG A 817 7.396 3.826 0.272 1.00 0.33 C ATOM 562 O ARG A 817 7.645 3.718 -0.924 1.00 0.34 O ATOM 563 CB ARG A 817 8.449 5.744 1.439 1.00 0.52 C ATOM 564 CG ARG A 817 8.358 7.176 1.945 1.00 0.74 C ATOM 565 CD ARG A 817 9.701 7.681 2.447 1.00 1.10 C ATOM 566 NE ARG A 817 10.149 6.965 3.638 1.00 1.63 N ATOM 567 CZ ARG A 817 11.431 6.758 3.941 1.00 2.30 C ATOM 568 NH1 ARG A 817 12.388 7.185 3.121 1.00 2.59 N ATOM 569 NH2 ARG A 817 11.749 6.120 5.061 1.00 3.20 N ATOM 0 H ARG A 817 6.267 4.199 2.500 1.00 0.44 H new ATOM 0 HA ARG A 817 6.733 5.871 0.139 1.00 0.44 H new ATOM 0 HB2 ARG A 817 8.789 5.104 2.253 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.206 5.694 0.656 1.00 0.52 H new ATOM 0 HG2 ARG A 817 8.002 7.823 1.143 1.00 0.74 H new ATOM 0 HG3 ARG A 817 7.624 7.232 2.749 1.00 0.74 H new ATOM 0 HD2 ARG A 817 10.446 7.573 1.658 1.00 1.10 H new ATOM 0 HD3 ARG A 817 9.626 8.745 2.671 1.00 1.10 H new ATOM 0 HE ARG A 817 9.440 6.602 4.275 1.00 1.63 H new ATOM 0 HH11 ARG A 817 12.141 7.672 2.259 1.00 2.59 H new ATOM 0 HH12 ARG A 817 13.368 7.026 3.354 1.00 2.59 H new ATOM 0 HH21 ARG A 817 11.014 5.790 5.686 1.00 3.20 H new ATOM 0 HH22 ARG A 817 12.729 5.960 5.296 1.00 3.20 H new ATOM 583 N PHE A 818 7.321 2.780 1.087 1.00 0.28 N ATOM 584 CA PHE A 818 7.615 1.433 0.622 1.00 0.27 C ATOM 585 C PHE A 818 6.538 0.487 1.115 1.00 0.33 C ATOM 586 O PHE A 818 6.130 0.563 2.276 1.00 0.52 O ATOM 587 CB PHE A 818 8.975 0.977 1.151 1.00 0.25 C ATOM 588 CG PHE A 818 10.062 1.994 0.960 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.586 2.232 -0.300 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.574 2.693 2.038 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.599 3.152 -0.481 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.590 3.611 1.865 1.00 0.44 C ATOM 593 CZ PHE A 818 12.041 3.907 0.610 1.00 0.40 C ATOM 0 H PHE A 818 7.059 2.840 2.071 1.00 0.28 H new ATOM 0 HA PHE A 818 7.640 1.429 -0.468 1.00 0.27 H new ATOM 0 HB2 PHE A 818 8.885 0.748 2.213 1.00 0.25 H new ATOM 0 HB3 PHE A 818 9.260 0.053 0.649 1.00 0.25 H new ATOM 0 HD1 PHE A 818 10.197 1.692 -1.151 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.174 2.519 3.026 1.00 0.36 H new ATOM 0 HE1 PHE A 818 12.046 3.287 -1.455 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.029 4.096 2.724 1.00 0.44 H new ATOM 0 HZ PHE A 818 12.736 4.720 0.461 1.00 0.40 H new ATOM 603 N CYS A 819 6.061 -0.394 0.249 1.00 0.27 N ATOM 604 CA CYS A 819 4.959 -1.238 0.624 1.00 0.31 C ATOM 605 C CYS A 819 5.422 -2.336 1.578 1.00 0.50 C ATOM 606 O CYS A 819 6.094 -3.274 1.154 1.00 1.36 O ATOM 607 CB CYS A 819 4.311 -1.835 -0.629 1.00 0.45 C ATOM 608 SG CYS A 819 5.467 -2.377 -1.910 1.00 0.47 S ATOM 0 H CYS A 819 6.417 -0.535 -0.697 1.00 0.27 H new ATOM 0 HA CYS A 819 4.215 -0.637 1.146 1.00 0.31 H new ATOM 0 HB2 CYS A 819 3.698 -2.686 -0.331 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.638 -1.093 -1.059 1.00 0.45 H new ATOM 613 N SER A 820 5.137 -2.161 2.865 1.00 0.53 N ATOM 614 CA SER A 820 5.132 -3.233 3.868 1.00 0.40 C ATOM 615 C SER A 820 6.553 -3.455 4.414 1.00 0.43 C ATOM 616 O SER A 820 7.394 -2.553 4.342 1.00 0.53 O ATOM 617 CB SER A 820 4.488 -4.536 3.353 1.00 0.61 C ATOM 618 OG SER A 820 5.320 -5.250 2.451 1.00 1.18 O ATOM 0 H SER A 820 4.897 -1.249 3.254 1.00 0.53 H new ATOM 0 HA SER A 820 4.497 -2.910 4.693 1.00 0.40 H new ATOM 0 HB2 SER A 820 4.249 -5.176 4.202 1.00 0.61 H new ATOM 0 HB3 SER A 820 3.546 -4.298 2.858 1.00 0.61 H new ATOM 0 HG SER A 820 5.979 -4.639 2.060 1.00 1.18 H new ATOM 624 N MET A 821 6.841 -4.656 4.905 1.00 0.44 N ATOM 625 CA MET A 821 8.097 -4.912 5.611 1.00 0.45 C ATOM 626 C MET A 821 9.255 -5.153 4.645 1.00 0.37 C ATOM 627 O MET A 821 10.269 -4.460 4.704 1.00 0.33 O ATOM 628 CB MET A 821 7.942 -6.127 6.525 1.00 0.61 C ATOM 629 CG MET A 821 7.376 -5.817 7.910 1.00 0.98 C ATOM 630 SD MET A 821 5.753 -5.019 7.885 1.00 1.57 S ATOM 631 CE MET A 821 6.217 -3.286 7.872 1.00 2.10 C ATOM 0 H MET A 821 6.226 -5.466 4.829 1.00 0.44 H new ATOM 0 HA MET A 821 8.327 -4.025 6.201 1.00 0.45 H new ATOM 0 HB2 MET A 821 7.291 -6.852 6.036 1.00 0.61 H new ATOM 0 HB3 MET A 821 8.916 -6.602 6.644 1.00 0.61 H new ATOM 0 HG2 MET A 821 7.304 -6.745 8.477 1.00 0.98 H new ATOM 0 HG3 MET A 821 8.077 -5.173 8.441 1.00 0.98 H new ATOM 0 HE1 MET A 821 5.836 -2.801 8.770 1.00 2.10 H new ATOM 0 HE2 MET A 821 7.303 -3.200 7.846 1.00 2.10 H new ATOM 0 HE3 MET A 821 5.794 -2.803 6.991 1.00 2.10 H new ATOM 641 N THR A 822 9.085 -6.137 3.765 1.00 0.41 N ATOM 642 CA THR A 822 10.081 -6.488 2.750 1.00 0.41 C ATOM 643 C THR A 822 10.666 -5.264 2.037 1.00 0.35 C ATOM 644 O THR A 822 11.881 -5.082 2.002 1.00 0.37 O ATOM 645 CB THR A 822 9.441 -7.403 1.691 1.00 0.53 C ATOM 646 OG1 THR A 822 8.799 -8.516 2.331 1.00 0.73 O ATOM 647 CG2 THR A 822 10.486 -7.911 0.712 1.00 0.77 C ATOM 0 H THR A 822 8.247 -6.718 3.734 1.00 0.41 H new ATOM 0 HA THR A 822 10.893 -6.993 3.274 1.00 0.41 H new ATOM 0 HB THR A 822 8.701 -6.823 1.139 1.00 0.53 H new ATOM 0 HG1 THR A 822 8.392 -9.094 1.652 1.00 0.73 H new ATOM 0 HG21 THR A 822 10.010 -8.556 -0.027 1.00 0.77 H new ATOM 0 HG22 THR A 822 10.954 -7.065 0.208 1.00 0.77 H new ATOM 0 HG23 THR A 822 11.245 -8.477 1.252 1.00 0.77 H new ATOM 655 N CYS A 823 9.810 -4.430 1.490 1.00 0.33 N ATOM 656 CA CYS A 823 10.255 -3.300 0.694 1.00 0.30 C ATOM 657 C CYS A 823 10.972 -2.239 1.514 1.00 0.25 C ATOM 658 O CYS A 823 12.037 -1.764 1.118 1.00 0.30 O ATOM 659 CB CYS A 823 9.075 -2.719 -0.041 1.00 0.31 C ATOM 660 SG CYS A 823 8.477 -3.852 -1.307 1.00 0.62 S ATOM 0 H CYS A 823 8.797 -4.511 1.580 1.00 0.33 H new ATOM 0 HA CYS A 823 10.992 -3.664 -0.021 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.274 -2.502 0.665 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.359 -1.772 -0.501 1.00 0.31 H new ATOM 665 N ALA A 824 10.393 -1.868 2.648 1.00 0.21 N ATOM 666 CA ALA A 824 11.008 -0.877 3.518 1.00 0.23 C ATOM 667 C ALA A 824 12.373 -1.362 3.986 1.00 0.26 C ATOM 668 O ALA A 824 13.349 -0.609 4.012 1.00 0.32 O ATOM 669 CB ALA A 824 10.101 -0.596 4.699 1.00 0.26 C ATOM 0 H ALA A 824 9.503 -2.236 2.985 1.00 0.21 H new ATOM 0 HA ALA A 824 11.150 0.050 2.962 1.00 0.23 H new ATOM 0 HB1 ALA A 824 10.567 0.147 5.347 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.144 -0.216 4.341 1.00 0.26 H new ATOM 0 HB3 ALA A 824 9.939 -1.516 5.260 1.00 0.26 H new ATOM 675 N LYS A 825 12.422 -2.639 4.340 1.00 0.26 N ATOM 676 CA LYS A 825 13.642 -3.300 4.769 1.00 0.38 C ATOM 677 C LYS A 825 14.684 -3.318 3.654 1.00 0.41 C ATOM 678 O LYS A 825 15.859 -3.026 3.883 1.00 0.49 O ATOM 679 CB LYS A 825 13.278 -4.738 5.210 1.00 0.49 C ATOM 680 CG LYS A 825 14.447 -5.697 5.438 1.00 1.13 C ATOM 681 CD LYS A 825 14.899 -6.358 4.142 1.00 1.92 C ATOM 682 CE LYS A 825 15.799 -7.557 4.393 1.00 2.14 C ATOM 683 NZ LYS A 825 15.030 -8.753 4.831 1.00 2.60 N ATOM 0 H LYS A 825 11.605 -3.250 4.337 1.00 0.26 H new ATOM 0 HA LYS A 825 14.083 -2.753 5.602 1.00 0.38 H new ATOM 0 HB2 LYS A 825 12.702 -4.676 6.133 1.00 0.49 H new ATOM 0 HB3 LYS A 825 12.623 -5.171 4.454 1.00 0.49 H new ATOM 0 HG2 LYS A 825 15.282 -5.153 5.879 1.00 1.13 H new ATOM 0 HG3 LYS A 825 14.153 -6.465 6.154 1.00 1.13 H new ATOM 0 HD2 LYS A 825 14.025 -6.675 3.573 1.00 1.92 H new ATOM 0 HD3 LYS A 825 15.430 -5.629 3.530 1.00 1.92 H new ATOM 0 HE2 LYS A 825 16.349 -7.794 3.482 1.00 2.14 H new ATOM 0 HE3 LYS A 825 16.537 -7.303 5.154 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 15.681 -9.551 4.974 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 14.539 -8.542 5.723 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 14.332 -9.003 4.102 1.00 2.60 H new ATOM 697 N ARG A 826 14.248 -3.670 2.445 1.00 0.39 N ATOM 698 CA ARG A 826 15.183 -3.967 1.372 1.00 0.51 C ATOM 699 C ARG A 826 15.776 -2.700 0.768 1.00 0.52 C ATOM 700 O ARG A 826 16.771 -2.763 0.043 1.00 0.65 O ATOM 701 CB ARG A 826 14.501 -4.813 0.293 1.00 0.61 C ATOM 702 CG ARG A 826 15.436 -5.287 -0.807 1.00 0.77 C ATOM 703 CD ARG A 826 14.773 -6.319 -1.702 1.00 1.19 C ATOM 704 NE ARG A 826 13.628 -5.780 -2.433 1.00 1.87 N ATOM 705 CZ ARG A 826 12.482 -6.438 -2.600 1.00 2.68 C ATOM 706 NH1 ARG A 826 12.300 -7.612 -2.006 1.00 3.04 N ATOM 707 NH2 ARG A 826 11.522 -5.932 -3.359 1.00 3.53 N ATOM 0 H ARG A 826 13.264 -3.755 2.190 1.00 0.39 H new ATOM 0 HA ARG A 826 16.008 -4.537 1.800 1.00 0.51 H new ATOM 0 HB2 ARG A 826 14.042 -5.682 0.764 1.00 0.61 H new ATOM 0 HB3 ARG A 826 13.696 -4.231 -0.155 1.00 0.61 H new ATOM 0 HG2 ARG A 826 15.753 -4.434 -1.408 1.00 0.77 H new ATOM 0 HG3 ARG A 826 16.334 -5.715 -0.362 1.00 0.77 H new ATOM 0 HD2 ARG A 826 15.505 -6.701 -2.413 1.00 1.19 H new ATOM 0 HD3 ARG A 826 14.447 -7.164 -1.095 1.00 1.19 H new ATOM 0 HE ARG A 826 13.711 -4.848 -2.838 1.00 1.87 H new ATOM 0 HH11 ARG A 826 13.037 -8.008 -1.423 1.00 3.04 H new ATOM 0 HH12 ARG A 826 11.423 -8.117 -2.133 1.00 3.04 H new ATOM 0 HH21 ARG A 826 11.657 -5.033 -3.820 1.00 3.53 H new ATOM 0 HH22 ARG A 826 10.647 -6.442 -3.482 1.00 3.53 H new ATOM 721 N TYR A 827 15.169 -1.555 1.069 1.00 0.40 N ATOM 722 CA TYR A 827 15.630 -0.288 0.517 1.00 0.45 C ATOM 723 C TYR A 827 17.092 -0.035 0.878 1.00 0.77 C ATOM 724 O TYR A 827 17.890 0.374 0.038 1.00 1.15 O ATOM 725 CB TYR A 827 14.771 0.857 1.063 1.00 0.43 C ATOM 726 CG TYR A 827 15.033 2.188 0.396 1.00 0.66 C ATOM 727 CD1 TYR A 827 14.849 2.344 -0.969 1.00 0.86 C ATOM 728 CD2 TYR A 827 15.449 3.289 1.132 1.00 0.87 C ATOM 729 CE1 TYR A 827 15.071 3.559 -1.584 1.00 1.12 C ATOM 730 CE2 TYR A 827 15.675 4.510 0.523 1.00 1.13 C ATOM 731 CZ TYR A 827 15.483 4.638 -0.836 1.00 1.21 C ATOM 732 OH TYR A 827 15.699 5.850 -1.451 1.00 1.49 O ATOM 0 H TYR A 827 14.362 -1.480 1.688 1.00 0.40 H new ATOM 0 HA TYR A 827 15.540 -0.336 -0.568 1.00 0.45 H new ATOM 0 HB2 TYR A 827 13.719 0.600 0.940 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.952 0.956 2.133 1.00 0.43 H new ATOM 0 HD1 TYR A 827 14.526 1.500 -1.561 1.00 0.86 H new ATOM 0 HD2 TYR A 827 15.599 3.191 2.197 1.00 0.87 H new ATOM 0 HE1 TYR A 827 14.922 3.663 -2.649 1.00 1.12 H new ATOM 0 HE2 TYR A 827 16.000 5.358 1.108 1.00 1.13 H new ATOM 0 HH TYR A 827 15.985 6.509 -0.784 1.00 1.49 H new ATOM 742 N ASN A 828 17.415 -0.311 2.148 1.00 0.87 N ATOM 743 CA ASN A 828 18.752 -0.100 2.705 1.00 1.25 C ATOM 744 C ASN A 828 19.276 1.294 2.380 1.00 1.95 C ATOM 745 O ASN A 828 18.732 2.270 2.937 1.00 2.50 O ATOM 746 CB ASN A 828 19.734 -1.171 2.215 1.00 1.71 C ATOM 747 CG ASN A 828 19.426 -2.548 2.777 1.00 2.24 C ATOM 748 OD1 ASN A 828 19.812 -2.874 3.901 1.00 3.10 O ATOM 749 ND2 ASN A 828 18.740 -3.374 2.003 1.00 2.29 N ATOM 750 OXT ASN A 828 20.234 1.409 1.587 1.00 2.75 O ATOM 0 H ASN A 828 16.749 -0.690 2.821 1.00 0.87 H new ATOM 0 HA ASN A 828 18.668 -0.185 3.788 1.00 1.25 H new ATOM 0 HB2 ASN A 828 19.706 -1.213 1.126 1.00 1.71 H new ATOM 0 HB3 ASN A 828 20.747 -0.886 2.498 1.00 1.71 H new ATOM 0 HD21 ASN A 828 18.515 -4.313 2.332 1.00 2.29 H new ATOM 0 HD22 ASN A 828 18.436 -3.071 1.078 1.00 2.29 H new TER 757 ASN A 828 HETATM 758 ZN ZN A 829 7.486 -2.742 -2.879 1.00 0.37 ZN