USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=14 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 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 -146:sc= 1.22 USER MOD Single : A 788 SER OG : rot 180:sc= -0.121 USER MOD Single : A 793 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 794 LYS NZ :NH3+ 178:sc= 1.1 (180deg=1.05) USER MOD Single : A 796 ASN : amide:sc= -1.64! C(o=-1.6!,f=-6.9!) USER MOD Single : A 799 LYS NZ :NH3+ 145:sc= 0.805 (180deg=0.616) USER MOD Single : A 802 TYR OH : rot 180:sc= 0 USER MOD Single : A 805 LYS NZ :NH3+ 169:sc=-0.00694 (180deg=-0.111) USER MOD Single : A 806 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 GLN : amide:sc= -0.885 K(o=-0.88,f=-0.022) USER MOD Single : A 815 SER OG : rot -160:sc= 0 USER MOD Single : A 816 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0638) USER MOD Single : A 820 SER OG : rot 180:sc= -0.0517 USER MOD Single : A 821 MET CE :methyl 160:sc= -1.43 (180deg=-2.45!) USER MOD Single : A 822 THR OG1 : rot 180:sc= 0.0185 USER MOD Single : A 825 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 827 TYR OH : rot 180:sc= 0 USER MOD Single : A 828 ASN : amide:sc= -0.624 K(o=-0.62,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.124 -4.209 3.424 1.00 12.46 N ATOM 2 CA GLY A 1 -10.046 -2.833 3.965 1.00 11.79 C ATOM 3 C GLY A 1 -10.326 -2.783 5.453 1.00 10.99 C ATOM 4 O GLY A 1 -9.416 -2.547 6.248 1.00 10.97 O ATOM 0 H1 GLY A 1 -9.925 -4.193 2.403 1.00 12.46 H new ATOM 0 H2 GLY A 1 -9.424 -4.811 3.903 1.00 12.46 H new ATOM 0 H3 GLY A 1 -11.078 -4.592 3.585 1.00 12.46 H new ATOM 0 HA2 GLY A 1 -9.054 -2.424 3.770 1.00 11.79 H new ATOM 0 HA3 GLY A 1 -10.761 -2.198 3.442 1.00 11.79 H new ATOM 10 N THR A 2 -11.587 -3.009 5.822 1.00 10.53 N ATOM 11 CA THR A 2 -12.010 -3.004 7.220 1.00 9.94 C ATOM 12 C THR A 2 -11.706 -1.654 7.871 1.00 9.34 C ATOM 13 O THR A 2 -11.060 -1.575 8.917 1.00 9.37 O ATOM 14 CB THR A 2 -11.329 -4.139 8.015 1.00 10.31 C ATOM 15 OG1 THR A 2 -11.298 -5.341 7.224 1.00 10.84 O ATOM 16 CG2 THR A 2 -12.073 -4.419 9.315 1.00 10.05 C ATOM 0 H THR A 2 -12.341 -3.200 5.162 1.00 10.53 H new ATOM 0 HA THR A 2 -13.087 -3.171 7.239 1.00 9.94 H new ATOM 0 HB THR A 2 -10.313 -3.821 8.251 1.00 10.31 H new ATOM 0 HG1 THR A 2 -10.863 -6.057 7.733 1.00 10.84 H new ATOM 0 HG21 THR A 2 -11.572 -5.222 9.855 1.00 10.05 H new ATOM 0 HG22 THR A 2 -12.082 -3.519 9.930 1.00 10.05 H new ATOM 0 HG23 THR A 2 -13.098 -4.716 9.091 1.00 10.05 H new ATOM 24 N ARG A 3 -12.163 -0.584 7.236 1.00 9.06 N ATOM 25 CA ARG A 3 -11.933 0.754 7.754 1.00 8.71 C ATOM 26 C ARG A 3 -13.106 1.667 7.431 1.00 7.87 C ATOM 27 O ARG A 3 -13.265 2.116 6.294 1.00 7.62 O ATOM 28 CB ARG A 3 -10.643 1.337 7.176 1.00 9.23 C ATOM 29 CG ARG A 3 -10.317 2.725 7.699 1.00 9.75 C ATOM 30 CD ARG A 3 -10.023 2.705 9.188 1.00 10.61 C ATOM 31 NE ARG A 3 -8.762 2.027 9.497 1.00 11.26 N ATOM 32 CZ ARG A 3 -8.471 1.512 10.691 1.00 12.04 C ATOM 33 NH1 ARG A 3 -9.387 1.502 11.654 1.00 12.27 N ATOM 34 NH2 ARG A 3 -7.270 0.988 10.911 1.00 12.75 N ATOM 0 H ARG A 3 -12.693 -0.617 6.365 1.00 9.06 H new ATOM 0 HA ARG A 3 -11.835 0.685 8.837 1.00 8.71 H new ATOM 0 HB2 ARG A 3 -9.815 0.667 7.407 1.00 9.23 H new ATOM 0 HB3 ARG A 3 -10.727 1.377 6.090 1.00 9.23 H new ATOM 0 HG2 ARG A 3 -9.456 3.124 7.163 1.00 9.75 H new ATOM 0 HG3 ARG A 3 -11.154 3.395 7.502 1.00 9.75 H new ATOM 0 HD2 ARG A 3 -9.984 3.728 9.562 1.00 10.61 H new ATOM 0 HD3 ARG A 3 -10.839 2.206 9.710 1.00 10.61 H new ATOM 0 HE ARG A 3 -8.067 1.944 8.755 1.00 11.26 H new ATOM 0 HH11 ARG A 3 -10.315 1.889 11.480 1.00 12.27 H new ATOM 0 HH12 ARG A 3 -9.162 1.107 12.567 1.00 12.27 H new ATOM 0 HH21 ARG A 3 -6.573 0.980 10.167 1.00 12.75 H new ATOM 0 HH22 ARG A 3 -7.045 0.593 11.824 1.00 12.75 H new ATOM 48 N GLY A 783 -13.930 1.919 8.431 1.00 7.73 N ATOM 49 CA GLY A 783 -15.022 2.851 8.282 1.00 7.29 C ATOM 50 C GLY A 783 -15.151 3.737 9.499 1.00 7.97 C ATOM 51 O GLY A 783 -14.657 3.389 10.575 1.00 8.50 O ATOM 0 H GLY A 783 -13.860 1.489 9.353 1.00 7.73 H new ATOM 0 HA2 GLY A 783 -14.861 3.466 7.396 1.00 7.29 H new ATOM 0 HA3 GLY A 783 -15.952 2.304 8.126 1.00 7.29 H new ATOM 55 N VAL A 784 -15.790 4.887 9.337 1.00 8.24 N ATOM 56 CA VAL A 784 -15.985 5.808 10.451 1.00 9.12 C ATOM 57 C VAL A 784 -16.992 5.220 11.434 1.00 9.30 C ATOM 58 O VAL A 784 -16.644 4.854 12.557 1.00 9.84 O ATOM 59 CB VAL A 784 -16.467 7.193 9.962 1.00 9.81 C ATOM 60 CG1 VAL A 784 -16.544 8.182 11.117 1.00 10.40 C ATOM 61 CG2 VAL A 784 -15.556 7.718 8.863 1.00 10.02 C ATOM 0 H VAL A 784 -16.181 5.205 8.450 1.00 8.24 H new ATOM 0 HA VAL A 784 -15.026 5.947 10.949 1.00 9.12 H new ATOM 0 HB VAL A 784 -17.470 7.078 9.551 1.00 9.81 H new ATOM 0 HG11 VAL A 784 -16.886 9.148 10.746 1.00 10.40 H new ATOM 0 HG12 VAL A 784 -17.244 7.813 11.866 1.00 10.40 H new ATOM 0 HG13 VAL A 784 -15.557 8.294 11.567 1.00 10.40 H new ATOM 0 HG21 VAL A 784 -15.911 8.694 8.531 1.00 10.02 H new ATOM 0 HG22 VAL A 784 -14.540 7.813 9.247 1.00 10.02 H new ATOM 0 HG23 VAL A 784 -15.563 7.024 8.022 1.00 10.02 H new ATOM 71 N ASP A 785 -18.235 5.115 10.989 1.00 9.09 N ATOM 72 CA ASP A 785 -19.282 4.459 11.757 1.00 9.49 C ATOM 73 C ASP A 785 -20.301 3.876 10.795 1.00 9.26 C ATOM 74 O ASP A 785 -21.403 4.402 10.630 1.00 9.79 O ATOM 75 CB ASP A 785 -19.963 5.433 12.725 1.00 10.33 C ATOM 76 CG ASP A 785 -20.970 4.736 13.623 1.00 10.81 C ATOM 77 OD1 ASP A 785 -20.545 3.952 14.498 1.00 11.27 O ATOM 78 OD2 ASP A 785 -22.191 4.970 13.463 1.00 10.90 O ATOM 0 H ASP A 785 -18.545 5.481 10.089 1.00 9.09 H new ATOM 0 HA ASP A 785 -18.835 3.666 12.356 1.00 9.49 H new ATOM 0 HB2 ASP A 785 -19.206 5.921 13.340 1.00 10.33 H new ATOM 0 HB3 ASP A 785 -20.465 6.216 12.157 1.00 10.33 H new ATOM 83 N SER A 786 -19.912 2.804 10.132 1.00 8.72 N ATOM 84 CA SER A 786 -20.723 2.234 9.078 1.00 8.72 C ATOM 85 C SER A 786 -21.257 0.859 9.466 1.00 8.95 C ATOM 86 O SER A 786 -20.485 -0.060 9.737 1.00 8.78 O ATOM 87 CB SER A 786 -19.885 2.124 7.805 1.00 8.32 C ATOM 88 OG SER A 786 -19.247 3.356 7.506 1.00 8.40 O ATOM 0 H SER A 786 -19.037 2.310 10.307 1.00 8.72 H new ATOM 0 HA SER A 786 -21.579 2.888 8.909 1.00 8.72 H new ATOM 0 HB2 SER A 786 -19.135 1.342 7.926 1.00 8.32 H new ATOM 0 HB3 SER A 786 -20.522 1.829 6.971 1.00 8.32 H new ATOM 0 HG SER A 786 -19.196 3.471 6.534 1.00 8.40 H new ATOM 94 N PRO A 787 -22.590 0.709 9.501 1.00 9.62 N ATOM 95 CA PRO A 787 -23.237 -0.588 9.682 1.00 10.14 C ATOM 96 C PRO A 787 -23.347 -1.340 8.357 1.00 9.98 C ATOM 97 O PRO A 787 -23.606 -2.543 8.324 1.00 10.54 O ATOM 98 CB PRO A 787 -24.620 -0.211 10.207 1.00 11.09 C ATOM 99 CG PRO A 787 -24.902 1.126 9.611 1.00 11.09 C ATOM 100 CD PRO A 787 -23.572 1.805 9.408 1.00 10.19 C ATOM 0 HA PRO A 787 -22.686 -1.250 10.349 1.00 10.14 H new ATOM 0 HB2 PRO A 787 -25.370 -0.943 9.908 1.00 11.09 H new ATOM 0 HB3 PRO A 787 -24.632 -0.169 11.296 1.00 11.09 H new ATOM 0 HG2 PRO A 787 -25.431 1.022 8.664 1.00 11.09 H new ATOM 0 HG3 PRO A 787 -25.540 1.715 10.270 1.00 11.09 H new ATOM 0 HD2 PRO A 787 -23.523 2.303 8.440 1.00 10.19 H new ATOM 0 HD3 PRO A 787 -23.393 2.566 10.168 1.00 10.19 H new ATOM 108 N SER A 788 -23.147 -0.611 7.269 1.00 9.44 N ATOM 109 CA SER A 788 -23.204 -1.178 5.935 1.00 9.46 C ATOM 110 C SER A 788 -21.825 -1.673 5.508 1.00 8.59 C ATOM 111 O SER A 788 -20.852 -1.545 6.255 1.00 8.05 O ATOM 112 CB SER A 788 -23.728 -0.117 4.966 1.00 9.78 C ATOM 113 OG SER A 788 -23.102 1.135 5.199 1.00 10.45 O ATOM 0 H SER A 788 -22.941 0.388 7.289 1.00 9.44 H new ATOM 0 HA SER A 788 -23.879 -2.033 5.928 1.00 9.46 H new ATOM 0 HB2 SER A 788 -23.545 -0.434 3.939 1.00 9.78 H new ATOM 0 HB3 SER A 788 -24.807 -0.015 5.081 1.00 9.78 H new ATOM 0 HG SER A 788 -23.451 1.798 4.567 1.00 10.45 H new ATOM 119 N ALA A 789 -21.738 -2.229 4.307 1.00 8.70 N ATOM 120 CA ALA A 789 -20.497 -2.813 3.821 1.00 8.24 C ATOM 121 C ALA A 789 -19.574 -1.746 3.234 1.00 7.43 C ATOM 122 O ALA A 789 -19.089 -1.874 2.111 1.00 7.05 O ATOM 123 CB ALA A 789 -20.796 -3.888 2.785 1.00 9.07 C ATOM 0 H ALA A 789 -22.516 -2.287 3.650 1.00 8.70 H new ATOM 0 HA ALA A 789 -19.982 -3.269 4.667 1.00 8.24 H new ATOM 0 HB1 ALA A 789 -19.861 -4.319 2.427 1.00 9.07 H new ATOM 0 HB2 ALA A 789 -21.406 -4.670 3.238 1.00 9.07 H new ATOM 0 HB3 ALA A 789 -21.335 -3.446 1.947 1.00 9.07 H new ATOM 129 N GLU A 790 -19.324 -0.696 4.010 1.00 7.41 N ATOM 130 CA GLU A 790 -18.463 0.395 3.573 1.00 6.85 C ATOM 131 C GLU A 790 -17.009 0.122 3.903 1.00 6.15 C ATOM 132 O GLU A 790 -16.152 0.989 3.738 1.00 5.57 O ATOM 133 CB GLU A 790 -18.872 1.712 4.222 1.00 7.52 C ATOM 134 CG GLU A 790 -20.179 2.273 3.693 1.00 8.34 C ATOM 135 CD GLU A 790 -20.404 3.720 4.084 1.00 8.89 C ATOM 136 OE1 GLU A 790 -19.984 4.109 5.195 1.00 9.04 O ATOM 137 OE2 GLU A 790 -21.008 4.473 3.296 1.00 9.34 O ATOM 0 H GLU A 790 -19.708 -0.579 4.948 1.00 7.41 H new ATOM 0 HA GLU A 790 -18.578 0.469 2.492 1.00 6.85 H new ATOM 0 HB2 GLU A 790 -18.959 1.565 5.298 1.00 7.52 H new ATOM 0 HB3 GLU A 790 -18.082 2.446 4.064 1.00 7.52 H new ATOM 0 HG2 GLU A 790 -20.190 2.190 2.606 1.00 8.34 H new ATOM 0 HG3 GLU A 790 -21.005 1.669 4.067 1.00 8.34 H new ATOM 144 N LEU A 791 -16.716 -1.085 4.349 1.00 6.47 N ATOM 145 CA LEU A 791 -15.362 -1.410 4.751 1.00 6.23 C ATOM 146 C LEU A 791 -14.500 -1.713 3.532 1.00 5.59 C ATOM 147 O LEU A 791 -13.343 -2.119 3.653 1.00 5.63 O ATOM 148 CB LEU A 791 -15.354 -2.593 5.720 1.00 7.19 C ATOM 149 CG LEU A 791 -16.193 -2.410 6.987 1.00 8.14 C ATOM 150 CD1 LEU A 791 -16.141 -3.663 7.845 1.00 8.67 C ATOM 151 CD2 LEU A 791 -15.717 -1.203 7.778 1.00 8.68 C ATOM 0 H LEU A 791 -17.388 -1.847 4.441 1.00 6.47 H new ATOM 0 HA LEU A 791 -14.942 -0.545 5.264 1.00 6.23 H new ATOM 0 HB2 LEU A 791 -15.713 -3.476 5.191 1.00 7.19 H new ATOM 0 HB3 LEU A 791 -14.323 -2.794 6.013 1.00 7.19 H new ATOM 0 HG LEU A 791 -17.227 -2.237 6.690 1.00 8.14 H new ATOM 0 HD11 LEU A 791 -16.743 -3.515 8.742 1.00 8.67 H new ATOM 0 HD12 LEU A 791 -16.534 -4.508 7.279 1.00 8.67 H new ATOM 0 HD13 LEU A 791 -15.109 -3.866 8.130 1.00 8.67 H new ATOM 0 HD21 LEU A 791 -16.327 -1.092 8.674 1.00 8.68 H new ATOM 0 HD22 LEU A 791 -14.675 -1.343 8.064 1.00 8.68 H new ATOM 0 HD23 LEU A 791 -15.807 -0.307 7.164 1.00 8.68 H new ATOM 163 N ASP A 792 -15.078 -1.483 2.365 1.00 5.35 N ATOM 164 CA ASP A 792 -14.407 -1.721 1.095 1.00 5.15 C ATOM 165 C ASP A 792 -14.170 -0.395 0.380 1.00 4.42 C ATOM 166 O ASP A 792 -13.719 -0.348 -0.764 1.00 4.59 O ATOM 167 CB ASP A 792 -15.253 -2.662 0.228 1.00 5.99 C ATOM 168 CG ASP A 792 -14.540 -3.119 -1.030 1.00 6.61 C ATOM 169 OD1 ASP A 792 -13.517 -3.829 -0.911 1.00 7.10 O ATOM 170 OD2 ASP A 792 -15.001 -2.782 -2.142 1.00 6.86 O ATOM 0 H ASP A 792 -16.028 -1.125 2.270 1.00 5.35 H new ATOM 0 HA ASP A 792 -13.442 -2.193 1.277 1.00 5.15 H new ATOM 0 HB2 ASP A 792 -15.532 -3.536 0.817 1.00 5.99 H new ATOM 0 HB3 ASP A 792 -16.178 -2.156 -0.050 1.00 5.99 H new ATOM 175 N LYS A 793 -14.462 0.690 1.085 1.00 4.10 N ATOM 176 CA LYS A 793 -14.329 2.034 0.531 1.00 4.01 C ATOM 177 C LYS A 793 -12.870 2.449 0.396 1.00 3.58 C ATOM 178 O LYS A 793 -12.548 3.387 -0.336 1.00 4.03 O ATOM 179 CB LYS A 793 -15.048 3.049 1.412 1.00 4.28 C ATOM 180 CG LYS A 793 -16.561 3.018 1.286 1.00 4.61 C ATOM 181 CD LYS A 793 -17.204 4.097 2.140 1.00 5.21 C ATOM 182 CE LYS A 793 -16.643 5.472 1.816 1.00 5.75 C ATOM 183 NZ LYS A 793 -17.274 6.539 2.633 1.00 6.30 N ATOM 0 H LYS A 793 -14.795 0.666 2.049 1.00 4.10 H new ATOM 0 HA LYS A 793 -14.780 2.014 -0.461 1.00 4.01 H new ATOM 0 HB2 LYS A 793 -14.777 2.868 2.452 1.00 4.28 H new ATOM 0 HB3 LYS A 793 -14.694 4.048 1.160 1.00 4.28 H new ATOM 0 HG2 LYS A 793 -16.845 3.158 0.243 1.00 4.61 H new ATOM 0 HG3 LYS A 793 -16.934 2.040 1.589 1.00 4.61 H new ATOM 0 HD2 LYS A 793 -18.282 4.096 1.979 1.00 5.21 H new ATOM 0 HD3 LYS A 793 -17.039 3.875 3.194 1.00 5.21 H new ATOM 0 HE2 LYS A 793 -15.567 5.474 1.987 1.00 5.75 H new ATOM 0 HE3 LYS A 793 -16.798 5.686 0.759 1.00 5.75 H new ATOM 0 HZ1 LYS A 793 -16.862 7.460 2.380 1.00 6.30 H new ATOM 0 HZ2 LYS A 793 -18.298 6.556 2.451 1.00 6.30 H new ATOM 0 HZ3 LYS A 793 -17.105 6.350 3.642 1.00 6.30 H new ATOM 197 N LYS A 794 -11.996 1.770 1.115 1.00 3.13 N ATOM 198 CA LYS A 794 -10.588 2.100 1.079 1.00 2.87 C ATOM 199 C LYS A 794 -9.969 1.628 -0.228 1.00 2.23 C ATOM 200 O LYS A 794 -9.939 0.434 -0.530 1.00 2.88 O ATOM 201 CB LYS A 794 -9.838 1.495 2.274 1.00 3.43 C ATOM 202 CG LYS A 794 -10.411 1.874 3.638 1.00 4.13 C ATOM 203 CD LYS A 794 -10.675 3.371 3.775 1.00 4.94 C ATOM 204 CE LYS A 794 -9.424 4.214 3.558 1.00 5.82 C ATOM 205 NZ LYS A 794 -8.388 3.998 4.605 1.00 6.55 N ATOM 0 H LYS A 794 -12.237 0.991 1.728 1.00 3.13 H new ATOM 0 HA LYS A 794 -10.497 3.184 1.144 1.00 2.87 H new ATOM 0 HB2 LYS A 794 -9.846 0.409 2.180 1.00 3.43 H new ATOM 0 HB3 LYS A 794 -8.796 1.812 2.231 1.00 3.43 H new ATOM 0 HG2 LYS A 794 -11.341 1.330 3.800 1.00 4.13 H new ATOM 0 HG3 LYS A 794 -9.718 1.559 4.418 1.00 4.13 H new ATOM 0 HD2 LYS A 794 -11.437 3.668 3.055 1.00 4.94 H new ATOM 0 HD3 LYS A 794 -11.077 3.575 4.767 1.00 4.94 H new ATOM 0 HE2 LYS A 794 -9.000 3.980 2.581 1.00 5.82 H new ATOM 0 HE3 LYS A 794 -9.701 5.268 3.541 1.00 5.82 H new ATOM 0 HZ1 LYS A 794 -7.549 4.572 4.386 1.00 6.55 H new ATOM 0 HZ2 LYS A 794 -8.767 4.279 5.532 1.00 6.55 H new ATOM 0 HZ3 LYS A 794 -8.123 2.993 4.629 1.00 6.55 H new ATOM 219 N ALA A 795 -9.484 2.588 -0.993 1.00 1.46 N ATOM 220 CA ALA A 795 -8.837 2.324 -2.272 1.00 1.19 C ATOM 221 C ALA A 795 -7.955 3.505 -2.651 1.00 0.93 C ATOM 222 O ALA A 795 -7.744 3.811 -3.826 1.00 1.48 O ATOM 223 CB ALA A 795 -9.876 2.059 -3.354 1.00 1.56 C ATOM 0 H ALA A 795 -9.526 3.577 -0.747 1.00 1.46 H new ATOM 0 HA ALA A 795 -8.216 1.433 -2.179 1.00 1.19 H new ATOM 0 HB1 ALA A 795 -9.373 1.864 -4.301 1.00 1.56 H new ATOM 0 HB2 ALA A 795 -10.477 1.193 -3.077 1.00 1.56 H new ATOM 0 HB3 ALA A 795 -10.522 2.930 -3.459 1.00 1.56 H new ATOM 229 N ASN A 796 -7.450 4.163 -1.622 1.00 0.66 N ATOM 230 CA ASN A 796 -6.494 5.251 -1.766 1.00 0.56 C ATOM 231 C ASN A 796 -5.097 4.676 -1.932 1.00 0.43 C ATOM 232 O ASN A 796 -4.378 4.462 -0.953 1.00 0.44 O ATOM 233 CB ASN A 796 -6.554 6.156 -0.528 1.00 0.75 C ATOM 234 CG ASN A 796 -6.770 5.360 0.747 1.00 0.93 C ATOM 235 OD1 ASN A 796 -7.905 5.143 1.165 1.00 1.68 O ATOM 236 ND2 ASN A 796 -5.690 4.904 1.360 1.00 1.01 N ATOM 0 H ASN A 796 -7.693 3.956 -0.653 1.00 0.66 H new ATOM 0 HA ASN A 796 -6.741 5.844 -2.647 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -5.627 6.724 -0.448 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -7.361 6.879 -0.646 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -5.782 4.350 2.212 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -4.765 5.106 0.981 1.00 1.01 H new ATOM 243 N LEU A 797 -4.700 4.408 -3.161 1.00 0.40 N ATOM 244 CA LEU A 797 -3.475 3.691 -3.401 1.00 0.32 C ATOM 245 C LEU A 797 -2.318 4.656 -3.604 1.00 0.30 C ATOM 246 O LEU A 797 -2.478 5.729 -4.183 1.00 0.38 O ATOM 247 CB LEU A 797 -3.618 2.807 -4.638 1.00 0.38 C ATOM 248 CG LEU A 797 -4.881 1.947 -4.695 1.00 0.44 C ATOM 249 CD1 LEU A 797 -4.962 1.206 -6.020 1.00 0.55 C ATOM 250 CD2 LEU A 797 -4.916 0.964 -3.539 1.00 0.45 C ATOM 0 H LEU A 797 -5.210 4.677 -4.002 1.00 0.40 H new ATOM 0 HA LEU A 797 -3.269 3.070 -2.530 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.594 3.444 -5.522 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -2.750 2.150 -4.695 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.745 2.607 -4.611 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -5.867 0.599 -6.043 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -4.987 1.926 -6.838 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -4.090 0.561 -6.130 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -5.823 0.363 -3.600 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -4.044 0.312 -3.590 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -4.906 1.511 -2.596 1.00 0.45 H new ATOM 262 N LEU A 798 -1.172 4.252 -3.129 1.00 0.23 N ATOM 263 CA LEU A 798 0.086 4.934 -3.375 1.00 0.23 C ATOM 264 C LEU A 798 1.089 3.824 -3.515 1.00 0.21 C ATOM 265 O LEU A 798 0.704 2.659 -3.360 1.00 0.43 O ATOM 266 CB LEU A 798 0.437 5.883 -2.227 1.00 0.31 C ATOM 267 CG LEU A 798 1.127 5.233 -1.036 1.00 0.39 C ATOM 268 CD1 LEU A 798 2.610 5.537 -1.060 1.00 1.30 C ATOM 269 CD2 LEU A 798 0.508 5.711 0.254 1.00 1.31 C ATOM 0 H LEU A 798 -1.076 3.421 -2.546 1.00 0.23 H new ATOM 0 HA LEU A 798 0.053 5.566 -4.263 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.082 6.672 -2.614 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.479 6.361 -1.879 1.00 0.31 H new ATOM 0 HG LEU A 798 0.995 4.153 -1.101 1.00 0.39 H new ATOM 0 HD11 LEU A 798 3.092 5.066 -0.203 1.00 1.30 H new ATOM 0 HD12 LEU A 798 3.046 5.148 -1.980 1.00 1.30 H new ATOM 0 HD13 LEU A 798 2.761 6.616 -1.014 1.00 1.30 H new ATOM 0 HD21 LEU A 798 1.012 5.238 1.097 1.00 1.31 H new ATOM 0 HD22 LEU A 798 0.614 6.793 0.329 1.00 1.31 H new ATOM 0 HD23 LEU A 798 -0.550 5.448 0.269 1.00 1.31 H new ATOM 281 N LYS A 799 2.339 4.099 -3.817 1.00 0.27 N ATOM 282 CA LYS A 799 3.196 2.975 -4.080 1.00 0.25 C ATOM 283 C LYS A 799 4.596 3.134 -3.539 1.00 0.23 C ATOM 284 O LYS A 799 5.120 4.233 -3.357 1.00 0.28 O ATOM 285 CB LYS A 799 3.245 2.704 -5.572 1.00 0.27 C ATOM 286 CG LYS A 799 4.110 3.720 -6.311 1.00 0.32 C ATOM 287 CD LYS A 799 4.312 3.371 -7.770 1.00 1.11 C ATOM 288 CE LYS A 799 5.201 4.392 -8.465 1.00 1.03 C ATOM 289 NZ LYS A 799 6.500 4.589 -7.760 1.00 1.78 N ATOM 0 H LYS A 799 2.760 5.026 -3.883 1.00 0.27 H new ATOM 0 HA LYS A 799 2.761 2.127 -3.551 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.636 1.701 -5.745 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.234 2.726 -5.978 1.00 0.27 H new ATOM 0 HG2 LYS A 799 3.647 4.704 -6.239 1.00 0.32 H new ATOM 0 HG3 LYS A 799 5.081 3.788 -5.821 1.00 0.32 H new ATOM 0 HD2 LYS A 799 4.760 2.381 -7.851 1.00 1.11 H new ATOM 0 HD3 LYS A 799 3.346 3.325 -8.272 1.00 1.11 H new ATOM 0 HE2 LYS A 799 5.392 4.067 -9.488 1.00 1.03 H new ATOM 0 HE3 LYS A 799 4.676 5.345 -8.526 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 7.251 4.764 -8.458 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 6.427 5.404 -7.119 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 6.730 3.736 -7.211 1.00 1.78 H new ATOM 303 N CYS A 800 5.142 1.966 -3.250 1.00 0.21 N ATOM 304 CA CYS A 800 6.510 1.763 -2.864 1.00 0.23 C ATOM 305 C CYS A 800 7.445 2.424 -3.863 1.00 0.21 C ATOM 306 O CYS A 800 7.663 1.891 -4.945 1.00 0.25 O ATOM 307 CB CYS A 800 6.691 0.248 -2.866 1.00 0.30 C ATOM 308 SG CYS A 800 8.286 -0.426 -2.393 1.00 0.28 S ATOM 0 H CYS A 800 4.610 1.097 -3.282 1.00 0.21 H new ATOM 0 HA CYS A 800 6.739 2.200 -1.892 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.941 -0.176 -2.198 1.00 0.30 H new ATOM 0 HB3 CYS A 800 6.464 -0.111 -3.870 1.00 0.30 H new ATOM 313 N GLU A 801 7.957 3.597 -3.513 1.00 0.22 N ATOM 314 CA GLU A 801 8.899 4.337 -4.354 1.00 0.27 C ATOM 315 C GLU A 801 10.235 3.603 -4.520 1.00 0.27 C ATOM 316 O GLU A 801 11.266 4.215 -4.798 1.00 0.36 O ATOM 317 CB GLU A 801 9.120 5.729 -3.771 1.00 0.42 C ATOM 318 CG GLU A 801 7.828 6.500 -3.545 1.00 1.31 C ATOM 319 CD GLU A 801 7.157 6.945 -4.833 1.00 1.87 C ATOM 320 OE1 GLU A 801 6.641 6.087 -5.584 1.00 2.42 O ATOM 321 OE2 GLU A 801 7.120 8.167 -5.086 1.00 2.31 O ATOM 0 H GLU A 801 7.732 4.066 -2.636 1.00 0.22 H new ATOM 0 HA GLU A 801 8.462 4.421 -5.349 1.00 0.27 H new ATOM 0 HB2 GLU A 801 9.651 5.638 -2.823 1.00 0.42 H new ATOM 0 HB3 GLU A 801 9.762 6.299 -4.443 1.00 0.42 H new ATOM 0 HG2 GLU A 801 7.135 5.876 -2.980 1.00 1.31 H new ATOM 0 HG3 GLU A 801 8.039 7.377 -2.933 1.00 1.31 H new ATOM 328 N TYR A 802 10.205 2.293 -4.344 1.00 0.24 N ATOM 329 CA TYR A 802 11.297 1.444 -4.753 1.00 0.28 C ATOM 330 C TYR A 802 10.836 0.635 -5.971 1.00 0.28 C ATOM 331 O TYR A 802 11.072 1.031 -7.113 1.00 0.51 O ATOM 332 CB TYR A 802 11.754 0.517 -3.611 1.00 0.31 C ATOM 333 CG TYR A 802 13.105 -0.123 -3.859 1.00 0.42 C ATOM 334 CD1 TYR A 802 13.211 -1.312 -4.572 1.00 0.53 C ATOM 335 CD2 TYR A 802 14.272 0.456 -3.377 1.00 0.53 C ATOM 336 CE1 TYR A 802 14.439 -1.906 -4.796 1.00 0.67 C ATOM 337 CE2 TYR A 802 15.504 -0.131 -3.599 1.00 0.67 C ATOM 338 CZ TYR A 802 15.594 -1.285 -4.319 1.00 0.72 C ATOM 339 OH TYR A 802 16.813 -1.897 -4.526 1.00 0.87 O ATOM 0 H TYR A 802 9.425 1.796 -3.915 1.00 0.24 H new ATOM 0 HA TYR A 802 12.160 2.057 -5.014 1.00 0.28 H new ATOM 0 HB2 TYR A 802 11.796 1.089 -2.684 1.00 0.31 H new ATOM 0 HB3 TYR A 802 11.010 -0.267 -3.469 1.00 0.31 H new ATOM 0 HD1 TYR A 802 12.317 -1.780 -4.958 1.00 0.53 H new ATOM 0 HD2 TYR A 802 14.216 1.380 -2.820 1.00 0.53 H new ATOM 0 HE1 TYR A 802 14.504 -2.840 -5.334 1.00 0.67 H new ATOM 0 HE2 TYR A 802 16.398 0.326 -3.201 1.00 0.67 H new ATOM 0 HH TYR A 802 17.525 -1.346 -4.139 1.00 0.87 H new ATOM 349 N CYS A 803 10.167 -0.495 -5.723 1.00 0.28 N ATOM 350 CA CYS A 803 9.631 -1.321 -6.807 1.00 0.26 C ATOM 351 C CYS A 803 8.529 -0.621 -7.607 1.00 0.22 C ATOM 352 O CYS A 803 8.478 -0.736 -8.830 1.00 0.25 O ATOM 353 CB CYS A 803 9.131 -2.663 -6.257 1.00 0.29 C ATOM 354 SG CYS A 803 8.143 -2.526 -4.742 1.00 0.29 S ATOM 0 H CYS A 803 9.985 -0.856 -4.787 1.00 0.28 H new ATOM 0 HA CYS A 803 10.451 -1.498 -7.503 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.533 -3.157 -7.023 1.00 0.29 H new ATOM 0 HB3 CYS A 803 9.990 -3.305 -6.060 1.00 0.29 H new ATOM 359 N GLY A 804 7.664 0.115 -6.928 1.00 0.22 N ATOM 360 CA GLY A 804 6.607 0.823 -7.621 1.00 0.24 C ATOM 361 C GLY A 804 5.286 0.082 -7.610 1.00 0.23 C ATOM 362 O GLY A 804 4.463 0.266 -8.505 1.00 0.27 O ATOM 0 H GLY A 804 7.673 0.235 -5.915 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.471 1.802 -7.160 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.911 0.996 -8.653 1.00 0.24 H new ATOM 366 N LYS A 805 5.074 -0.750 -6.603 1.00 0.22 N ATOM 367 CA LYS A 805 3.820 -1.485 -6.481 1.00 0.26 C ATOM 368 C LYS A 805 2.773 -0.627 -5.779 1.00 0.20 C ATOM 369 O LYS A 805 3.029 -0.109 -4.690 1.00 0.21 O ATOM 370 CB LYS A 805 4.026 -2.786 -5.706 1.00 0.39 C ATOM 371 CG LYS A 805 5.007 -3.742 -6.363 1.00 0.96 C ATOM 372 CD LYS A 805 5.098 -5.052 -5.598 1.00 1.57 C ATOM 373 CE LYS A 805 3.773 -5.799 -5.604 1.00 2.01 C ATOM 374 NZ LYS A 805 3.393 -6.257 -6.965 1.00 2.31 N ATOM 0 H LYS A 805 5.749 -0.934 -5.860 1.00 0.22 H new ATOM 0 HA LYS A 805 3.471 -1.729 -7.484 1.00 0.26 H new ATOM 0 HB2 LYS A 805 4.381 -2.548 -4.703 1.00 0.39 H new ATOM 0 HB3 LYS A 805 3.065 -3.287 -5.593 1.00 0.39 H new ATOM 0 HG2 LYS A 805 4.695 -3.938 -7.389 1.00 0.96 H new ATOM 0 HG3 LYS A 805 5.992 -3.278 -6.413 1.00 0.96 H new ATOM 0 HD2 LYS A 805 5.872 -5.679 -6.041 1.00 1.57 H new ATOM 0 HD3 LYS A 805 5.399 -4.853 -4.570 1.00 1.57 H new ATOM 0 HE2 LYS A 805 3.840 -6.660 -4.938 1.00 2.01 H new ATOM 0 HE3 LYS A 805 2.991 -5.151 -5.209 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 2.590 -6.914 -6.898 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 3.122 -5.437 -7.544 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 4.201 -6.741 -7.407 1.00 2.31 H new ATOM 388 N TYR A 806 1.593 -0.508 -6.379 1.00 0.18 N ATOM 389 CA TYR A 806 0.525 0.322 -5.825 1.00 0.18 C ATOM 390 C TYR A 806 -0.301 -0.481 -4.836 1.00 0.21 C ATOM 391 O TYR A 806 -0.693 -1.615 -5.114 1.00 0.26 O ATOM 392 CB TYR A 806 -0.399 0.858 -6.922 1.00 0.23 C ATOM 393 CG TYR A 806 0.207 1.920 -7.807 1.00 0.34 C ATOM 394 CD1 TYR A 806 0.147 3.262 -7.460 1.00 0.49 C ATOM 395 CD2 TYR A 806 0.864 1.572 -8.979 1.00 0.50 C ATOM 396 CE1 TYR A 806 0.722 4.230 -8.259 1.00 0.66 C ATOM 397 CE2 TYR A 806 1.445 2.532 -9.782 1.00 0.69 C ATOM 398 CZ TYR A 806 1.271 3.887 -9.451 1.00 0.72 C ATOM 399 OH TYR A 806 1.948 4.817 -10.214 1.00 0.93 O ATOM 0 H TYR A 806 1.350 -0.977 -7.252 1.00 0.18 H new ATOM 0 HA TYR A 806 0.997 1.167 -5.323 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -0.717 0.024 -7.547 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.295 1.265 -6.454 1.00 0.23 H new ATOM 0 HD1 TYR A 806 -0.357 3.554 -6.551 1.00 0.49 H new ATOM 0 HD2 TYR A 806 0.921 0.533 -9.267 1.00 0.50 H new ATOM 0 HE1 TYR A 806 0.735 5.260 -7.935 1.00 0.66 H new ATOM 0 HE2 TYR A 806 2.023 2.248 -10.649 1.00 0.69 H new ATOM 0 HH TYR A 806 2.274 4.392 -11.035 1.00 0.93 H new ATOM 409 N ALA A 807 -0.578 0.129 -3.696 1.00 0.22 N ATOM 410 CA ALA A 807 -1.267 -0.540 -2.609 1.00 0.26 C ATOM 411 C ALA A 807 -1.924 0.492 -1.704 1.00 0.24 C ATOM 412 O ALA A 807 -1.554 1.667 -1.732 1.00 0.24 O ATOM 413 CB ALA A 807 -0.279 -1.393 -1.824 1.00 0.31 C ATOM 0 H ALA A 807 -0.332 1.099 -3.500 1.00 0.22 H new ATOM 0 HA ALA A 807 -2.043 -1.190 -3.014 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -0.799 -1.894 -1.008 1.00 0.31 H new ATOM 0 HB2 ALA A 807 0.163 -2.139 -2.485 1.00 0.31 H new ATOM 0 HB3 ALA A 807 0.507 -0.757 -1.417 1.00 0.31 H new ATOM 419 N PRO A 808 -2.927 0.084 -0.912 1.00 0.25 N ATOM 420 CA PRO A 808 -3.601 0.989 0.017 1.00 0.24 C ATOM 421 C PRO A 808 -2.643 1.530 1.067 1.00 0.22 C ATOM 422 O PRO A 808 -1.907 0.770 1.702 1.00 0.24 O ATOM 423 CB PRO A 808 -4.679 0.119 0.668 1.00 0.28 C ATOM 424 CG PRO A 808 -4.850 -1.034 -0.253 1.00 0.57 C ATOM 425 CD PRO A 808 -3.499 -1.269 -0.862 1.00 0.32 C ATOM 0 HA PRO A 808 -4.008 1.865 -0.488 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.374 -0.211 1.661 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.612 0.670 0.788 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -5.196 -1.917 0.284 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -5.593 -0.816 -1.020 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -2.893 -1.942 -0.256 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -3.574 -1.714 -1.854 1.00 0.32 H new ATOM 433 N ALA A 809 -2.649 2.855 1.199 1.00 0.22 N ATOM 434 CA ALA A 809 -1.808 3.590 2.155 1.00 0.24 C ATOM 435 C ALA A 809 -1.709 2.935 3.544 1.00 0.24 C ATOM 436 O ALA A 809 -0.723 3.131 4.254 1.00 0.29 O ATOM 437 CB ALA A 809 -2.328 5.008 2.295 1.00 0.28 C ATOM 0 H ALA A 809 -3.246 3.462 0.638 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.798 3.579 1.746 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.706 5.555 3.003 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -2.296 5.505 1.325 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -3.356 4.985 2.657 1.00 0.28 H new ATOM 443 N GLU A 810 -2.731 2.179 3.929 1.00 0.23 N ATOM 444 CA GLU A 810 -2.746 1.490 5.221 1.00 0.25 C ATOM 445 C GLU A 810 -1.594 0.487 5.359 1.00 0.26 C ATOM 446 O GLU A 810 -1.176 0.177 6.473 1.00 0.34 O ATOM 447 CB GLU A 810 -4.084 0.775 5.469 1.00 0.31 C ATOM 448 CG GLU A 810 -4.933 0.526 4.229 1.00 1.25 C ATOM 449 CD GLU A 810 -5.768 1.733 3.834 1.00 2.13 C ATOM 450 OE1 GLU A 810 -6.887 1.884 4.374 1.00 2.86 O ATOM 451 OE2 GLU A 810 -5.313 2.532 2.990 1.00 2.64 O ATOM 0 H GLU A 810 -3.566 2.025 3.364 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.616 2.266 5.976 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -3.881 -0.183 5.948 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -4.667 1.367 6.175 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -4.283 0.252 3.398 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -5.593 -0.323 4.410 1.00 1.25 H new ATOM 458 N GLN A 811 -1.078 -0.015 4.237 1.00 0.30 N ATOM 459 CA GLN A 811 -0.014 -1.014 4.273 1.00 0.39 C ATOM 460 C GLN A 811 1.341 -0.329 4.426 1.00 0.40 C ATOM 461 O GLN A 811 2.370 -0.976 4.608 1.00 0.54 O ATOM 462 CB GLN A 811 -0.030 -1.860 2.994 1.00 0.55 C ATOM 463 CG GLN A 811 0.953 -3.030 3.022 1.00 0.79 C ATOM 464 CD GLN A 811 1.237 -3.643 1.655 1.00 0.76 C ATOM 465 OE1 GLN A 811 1.432 -4.853 1.541 1.00 1.28 O ATOM 466 NE2 GLN A 811 1.334 -2.820 0.620 1.00 0.80 N ATOM 0 H GLN A 811 -1.378 0.252 3.299 1.00 0.30 H new ATOM 0 HA GLN A 811 -0.182 -1.669 5.128 1.00 0.39 H new ATOM 0 HB2 GLN A 811 -1.037 -2.246 2.836 1.00 0.55 H new ATOM 0 HB3 GLN A 811 0.203 -1.221 2.143 1.00 0.55 H new ATOM 0 HG2 GLN A 811 1.893 -2.690 3.457 1.00 0.79 H new ATOM 0 HG3 GLN A 811 0.559 -3.805 3.680 1.00 0.79 H new ATOM 0 HE21 GLN A 811 1.167 -1.822 0.745 1.00 0.80 H new ATOM 0 HE22 GLN A 811 1.576 -3.185 -0.301 1.00 0.80 H new ATOM 475 N PHE A 812 1.323 0.991 4.389 1.00 0.41 N ATOM 476 CA PHE A 812 2.552 1.762 4.349 1.00 0.45 C ATOM 477 C PHE A 812 2.927 2.218 5.752 1.00 0.50 C ATOM 478 O PHE A 812 3.219 3.386 5.994 1.00 0.50 O ATOM 479 CB PHE A 812 2.413 2.941 3.384 1.00 0.43 C ATOM 480 CG PHE A 812 2.342 2.516 1.944 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.174 1.989 1.425 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.436 2.660 1.107 1.00 0.53 C ATOM 483 CE1 PHE A 812 1.095 1.613 0.099 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.365 2.284 -0.219 1.00 0.54 C ATOM 485 CZ PHE A 812 2.230 1.701 -0.709 1.00 0.46 C ATOM 0 H PHE A 812 0.471 1.551 4.386 1.00 0.41 H new ATOM 0 HA PHE A 812 3.360 1.132 3.977 1.00 0.45 H new ATOM 0 HB2 PHE A 812 1.515 3.505 3.635 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.260 3.614 3.517 1.00 0.43 H new ATOM 0 HD1 PHE A 812 0.312 1.870 2.065 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.355 3.071 1.497 1.00 0.53 H new ATOM 0 HE1 PHE A 812 0.162 1.254 -0.310 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.209 2.451 -0.872 1.00 0.54 H new ATOM 0 HZ PHE A 812 2.211 1.311 -1.716 1.00 0.46 H new ATOM 495 N ARG A 813 2.888 1.273 6.679 1.00 0.61 N ATOM 496 CA ARG A 813 3.229 1.530 8.072 1.00 0.70 C ATOM 497 C ARG A 813 4.739 1.503 8.273 1.00 0.61 C ATOM 498 O ARG A 813 5.238 1.803 9.358 1.00 1.07 O ATOM 499 CB ARG A 813 2.543 0.512 8.980 1.00 0.98 C ATOM 500 CG ARG A 813 1.033 0.497 8.811 1.00 1.09 C ATOM 501 CD ARG A 813 0.353 -0.330 9.885 1.00 1.43 C ATOM 502 NE ARG A 813 0.478 0.282 11.208 1.00 2.25 N ATOM 503 CZ ARG A 813 0.480 -0.404 12.350 1.00 3.06 C ATOM 504 NH1 ARG A 813 0.423 -1.731 12.338 1.00 3.30 N ATOM 505 NH2 ARG A 813 0.561 0.239 13.506 1.00 4.06 N ATOM 0 H ARG A 813 2.620 0.308 6.488 1.00 0.61 H new ATOM 0 HA ARG A 813 2.873 2.525 8.337 1.00 0.70 H new ATOM 0 HB2 ARG A 813 2.938 -0.482 8.768 1.00 0.98 H new ATOM 0 HB3 ARG A 813 2.786 0.736 10.019 1.00 0.98 H new ATOM 0 HG2 ARG A 813 0.654 1.518 8.844 1.00 1.09 H new ATOM 0 HG3 ARG A 813 0.781 0.095 7.829 1.00 1.09 H new ATOM 0 HD2 ARG A 813 -0.702 -0.448 9.638 1.00 1.43 H new ATOM 0 HD3 ARG A 813 0.789 -1.329 9.905 1.00 1.43 H new ATOM 0 HE ARG A 813 0.569 1.297 11.259 1.00 2.25 H new ATOM 0 HH11 ARG A 813 0.377 -2.231 11.450 1.00 3.30 H new ATOM 0 HH12 ARG A 813 0.425 -2.250 13.216 1.00 3.30 H new ATOM 0 HH21 ARG A 813 0.622 1.257 13.520 1.00 4.06 H new ATOM 0 HH22 ARG A 813 0.563 -0.284 14.382 1.00 4.06 H new ATOM 519 N GLY A 814 5.461 1.165 7.221 1.00 1.42 N ATOM 520 CA GLY A 814 6.897 1.337 7.221 1.00 1.49 C ATOM 521 C GLY A 814 7.261 2.639 6.543 1.00 1.28 C ATOM 522 O GLY A 814 8.141 2.672 5.680 1.00 2.06 O ATOM 0 H GLY A 814 5.077 0.772 6.361 1.00 1.42 H new ATOM 0 HA2 GLY A 814 7.272 1.333 8.244 1.00 1.49 H new ATOM 0 HA3 GLY A 814 7.372 0.503 6.704 1.00 1.49 H new ATOM 526 N SER A 815 6.565 3.709 6.954 1.00 0.54 N ATOM 527 CA SER A 815 6.608 5.001 6.271 1.00 0.73 C ATOM 528 C SER A 815 5.879 4.922 4.932 1.00 0.74 C ATOM 529 O SER A 815 5.950 3.919 4.217 1.00 1.58 O ATOM 530 CB SER A 815 8.047 5.488 6.069 1.00 1.16 C ATOM 531 OG SER A 815 8.680 5.755 7.309 1.00 1.93 O ATOM 0 H SER A 815 5.956 3.698 7.772 1.00 0.54 H new ATOM 0 HA SER A 815 6.101 5.726 6.907 1.00 0.73 H new ATOM 0 HB2 SER A 815 8.615 4.734 5.523 1.00 1.16 H new ATOM 0 HB3 SER A 815 8.045 6.390 5.458 1.00 1.16 H new ATOM 0 HG SER A 815 9.448 6.346 7.164 1.00 1.93 H new ATOM 537 N LYS A 816 5.168 5.995 4.600 1.00 0.63 N ATOM 538 CA LYS A 816 4.379 6.063 3.376 1.00 0.54 C ATOM 539 C LYS A 816 5.294 6.268 2.174 1.00 0.54 C ATOM 540 O LYS A 816 5.172 7.251 1.440 1.00 0.77 O ATOM 541 CB LYS A 816 3.386 7.221 3.469 1.00 0.68 C ATOM 542 CG LYS A 816 2.424 7.128 4.646 1.00 0.87 C ATOM 543 CD LYS A 816 1.412 6.011 4.460 1.00 1.16 C ATOM 544 CE LYS A 816 0.555 5.816 5.701 1.00 1.24 C ATOM 545 NZ LYS A 816 -0.209 7.041 6.061 1.00 1.66 N ATOM 0 H LYS A 816 5.123 6.839 5.170 1.00 0.63 H new ATOM 0 HA LYS A 816 3.835 5.127 3.252 1.00 0.54 H new ATOM 0 HB2 LYS A 816 3.942 8.156 3.542 1.00 0.68 H new ATOM 0 HB3 LYS A 816 2.809 7.264 2.545 1.00 0.68 H new ATOM 0 HG2 LYS A 816 2.988 6.959 5.564 1.00 0.87 H new ATOM 0 HG3 LYS A 816 1.901 8.077 4.764 1.00 0.87 H new ATOM 0 HD2 LYS A 816 0.772 6.238 3.608 1.00 1.16 H new ATOM 0 HD3 LYS A 816 1.934 5.082 4.228 1.00 1.16 H new ATOM 0 HE2 LYS A 816 -0.140 4.994 5.533 1.00 1.24 H new ATOM 0 HE3 LYS A 816 1.192 5.529 6.538 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 -0.853 6.829 6.850 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 0.452 7.791 6.346 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 -0.761 7.360 5.239 1.00 1.66 H new ATOM 559 N ARG A 817 6.210 5.336 1.982 1.00 0.44 N ATOM 560 CA ARG A 817 7.246 5.434 0.970 1.00 0.44 C ATOM 561 C ARG A 817 7.458 4.071 0.345 1.00 0.33 C ATOM 562 O ARG A 817 7.709 3.962 -0.850 1.00 0.34 O ATOM 563 CB ARG A 817 8.569 5.887 1.593 1.00 0.52 C ATOM 564 CG ARG A 817 8.515 7.242 2.274 1.00 0.74 C ATOM 565 CD ARG A 817 9.877 7.643 2.811 1.00 1.10 C ATOM 566 NE ARG A 817 10.399 6.676 3.782 1.00 1.63 N ATOM 567 CZ ARG A 817 11.127 7.015 4.847 1.00 2.30 C ATOM 568 NH1 ARG A 817 11.381 8.289 5.103 1.00 2.59 N ATOM 569 NH2 ARG A 817 11.583 6.084 5.674 1.00 3.20 N ATOM 0 H ARG A 817 6.256 4.478 2.532 1.00 0.44 H new ATOM 0 HA ARG A 817 6.932 6.161 0.221 1.00 0.44 H new ATOM 0 HB2 ARG A 817 8.887 5.141 2.322 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.331 5.916 0.814 1.00 0.52 H new ATOM 0 HG2 ARG A 817 8.165 7.994 1.566 1.00 0.74 H new ATOM 0 HG3 ARG A 817 7.794 7.213 3.091 1.00 0.74 H new ATOM 0 HD2 ARG A 817 10.579 7.737 1.982 1.00 1.10 H new ATOM 0 HD3 ARG A 817 9.805 8.624 3.281 1.00 1.10 H new ATOM 0 HE ARG A 817 10.194 5.688 3.635 1.00 1.63 H new ATOM 0 HH11 ARG A 817 11.020 9.015 4.485 1.00 2.59 H new ATOM 0 HH12 ARG A 817 11.938 8.544 5.918 1.00 2.59 H new ATOM 0 HH21 ARG A 817 11.378 5.101 5.498 1.00 3.20 H new ATOM 0 HH22 ARG A 817 12.139 6.351 6.486 1.00 3.20 H new ATOM 583 N PHE A 818 7.353 3.030 1.160 1.00 0.28 N ATOM 584 CA PHE A 818 7.538 1.680 0.693 1.00 0.27 C ATOM 585 C PHE A 818 6.421 0.818 1.237 1.00 0.33 C ATOM 586 O PHE A 818 5.778 1.184 2.220 1.00 0.52 O ATOM 587 CB PHE A 818 8.890 1.140 1.169 1.00 0.25 C ATOM 588 CG PHE A 818 10.053 1.998 0.754 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.538 1.955 -0.543 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.648 2.861 1.657 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.596 2.756 -0.930 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.704 3.665 1.275 1.00 0.44 C ATOM 593 CZ PHE A 818 12.179 3.612 -0.019 1.00 0.40 C ATOM 0 H PHE A 818 7.139 3.105 2.154 1.00 0.28 H new ATOM 0 HA PHE A 818 7.521 1.664 -0.397 1.00 0.27 H new ATOM 0 HB2 PHE A 818 8.878 1.057 2.256 1.00 0.25 H new ATOM 0 HB3 PHE A 818 9.031 0.134 0.774 1.00 0.25 H new ATOM 0 HD1 PHE A 818 10.084 1.288 -1.260 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.282 2.906 2.672 1.00 0.36 H new ATOM 0 HE1 PHE A 818 11.965 2.712 -1.944 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.158 4.335 1.990 1.00 0.44 H new ATOM 0 HZ PHE A 818 13.006 4.239 -0.318 1.00 0.40 H new ATOM 603 N CYS A 819 6.179 -0.309 0.598 1.00 0.27 N ATOM 604 CA CYS A 819 5.257 -1.294 1.126 1.00 0.31 C ATOM 605 C CYS A 819 5.866 -1.914 2.404 1.00 0.50 C ATOM 606 O CYS A 819 6.782 -1.335 2.976 1.00 1.36 O ATOM 607 CB CYS A 819 4.873 -2.299 0.025 1.00 0.45 C ATOM 608 SG CYS A 819 6.079 -2.436 -1.321 1.00 0.47 S ATOM 0 H CYS A 819 6.610 -0.566 -0.290 1.00 0.27 H new ATOM 0 HA CYS A 819 4.313 -0.842 1.431 1.00 0.31 H new ATOM 0 HB2 CYS A 819 4.740 -3.281 0.478 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.910 -2.008 -0.395 1.00 0.45 H new ATOM 613 N SER A 820 5.389 -3.078 2.833 1.00 0.53 N ATOM 614 CA SER A 820 5.552 -3.524 4.221 1.00 0.40 C ATOM 615 C SER A 820 7.021 -3.840 4.591 1.00 0.43 C ATOM 616 O SER A 820 7.876 -2.959 4.573 1.00 0.53 O ATOM 617 CB SER A 820 4.637 -4.732 4.464 1.00 0.61 C ATOM 618 OG SER A 820 4.631 -5.117 5.829 1.00 1.18 O ATOM 0 H SER A 820 4.883 -3.736 2.240 1.00 0.53 H new ATOM 0 HA SER A 820 5.263 -2.703 4.877 1.00 0.40 H new ATOM 0 HB2 SER A 820 3.622 -4.489 4.150 1.00 0.61 H new ATOM 0 HB3 SER A 820 4.969 -5.570 3.851 1.00 0.61 H new ATOM 0 HG SER A 820 4.037 -5.887 5.949 1.00 1.18 H new ATOM 624 N MET A 821 7.340 -5.080 4.926 1.00 0.44 N ATOM 625 CA MET A 821 8.631 -5.354 5.552 1.00 0.45 C ATOM 626 C MET A 821 9.730 -5.542 4.529 1.00 0.37 C ATOM 627 O MET A 821 10.687 -4.777 4.507 1.00 0.33 O ATOM 628 CB MET A 821 8.538 -6.576 6.462 1.00 0.61 C ATOM 629 CG MET A 821 7.784 -6.304 7.754 1.00 0.98 C ATOM 630 SD MET A 821 8.854 -5.800 9.126 1.00 1.57 S ATOM 631 CE MET A 821 9.438 -4.199 8.571 1.00 2.10 C ATOM 0 H MET A 821 6.744 -5.895 4.782 1.00 0.44 H new ATOM 0 HA MET A 821 8.889 -4.482 6.153 1.00 0.45 H new ATOM 0 HB2 MET A 821 8.044 -7.385 5.924 1.00 0.61 H new ATOM 0 HB3 MET A 821 9.544 -6.920 6.701 1.00 0.61 H new ATOM 0 HG2 MET A 821 7.044 -5.524 7.576 1.00 0.98 H new ATOM 0 HG3 MET A 821 7.237 -7.202 8.042 1.00 0.98 H new ATOM 0 HE1 MET A 821 9.799 -3.627 9.426 1.00 2.10 H new ATOM 0 HE2 MET A 821 10.250 -4.335 7.857 1.00 2.10 H new ATOM 0 HE3 MET A 821 8.621 -3.659 8.093 1.00 2.10 H new ATOM 641 N THR A 822 9.578 -6.550 3.690 1.00 0.41 N ATOM 642 CA THR A 822 10.558 -6.874 2.662 1.00 0.41 C ATOM 643 C THR A 822 11.032 -5.637 1.894 1.00 0.35 C ATOM 644 O THR A 822 12.230 -5.432 1.725 1.00 0.37 O ATOM 645 CB THR A 822 9.955 -7.884 1.668 1.00 0.53 C ATOM 646 OG1 THR A 822 9.308 -8.941 2.392 1.00 0.73 O ATOM 647 CG2 THR A 822 11.029 -8.466 0.756 1.00 0.77 C ATOM 0 H THR A 822 8.769 -7.171 3.700 1.00 0.41 H new ATOM 0 HA THR A 822 11.423 -7.303 3.168 1.00 0.41 H new ATOM 0 HB THR A 822 9.227 -7.363 1.046 1.00 0.53 H new ATOM 0 HG1 THR A 822 8.923 -9.583 1.759 1.00 0.73 H new ATOM 0 HG21 THR A 822 10.574 -9.176 0.065 1.00 0.77 H new ATOM 0 HG22 THR A 822 11.502 -7.662 0.192 1.00 0.77 H new ATOM 0 HG23 THR A 822 11.780 -8.977 1.358 1.00 0.77 H new ATOM 655 N CYS A 823 10.101 -4.820 1.431 1.00 0.33 N ATOM 656 CA CYS A 823 10.453 -3.668 0.614 1.00 0.30 C ATOM 657 C CYS A 823 11.075 -2.509 1.397 1.00 0.25 C ATOM 658 O CYS A 823 12.053 -1.928 0.931 1.00 0.30 O ATOM 659 CB CYS A 823 9.256 -3.220 -0.191 1.00 0.31 C ATOM 660 SG CYS A 823 8.785 -4.431 -1.450 1.00 0.62 S ATOM 0 H CYS A 823 9.102 -4.930 1.604 1.00 0.33 H new ATOM 0 HA CYS A 823 11.241 -3.997 -0.063 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.413 -3.049 0.479 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.480 -2.268 -0.671 1.00 0.31 H new ATOM 665 N ALA A 824 10.519 -2.143 2.552 1.00 0.21 N ATOM 666 CA ALA A 824 11.159 -1.136 3.392 1.00 0.23 C ATOM 667 C ALA A 824 12.547 -1.616 3.812 1.00 0.26 C ATOM 668 O ALA A 824 13.487 -0.830 3.923 1.00 0.32 O ATOM 669 CB ALA A 824 10.301 -0.827 4.608 1.00 0.26 C ATOM 0 H ALA A 824 9.646 -2.520 2.920 1.00 0.21 H new ATOM 0 HA ALA A 824 11.267 -0.216 2.818 1.00 0.23 H new ATOM 0 HB1 ALA A 824 10.796 -0.074 5.221 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.331 -0.450 4.283 1.00 0.26 H new ATOM 0 HB3 ALA A 824 10.159 -1.735 5.193 1.00 0.26 H new ATOM 675 N LYS A 825 12.659 -2.917 4.053 1.00 0.26 N ATOM 676 CA LYS A 825 13.943 -3.559 4.301 1.00 0.38 C ATOM 677 C LYS A 825 14.866 -3.446 3.080 1.00 0.41 C ATOM 678 O LYS A 825 16.069 -3.208 3.206 1.00 0.49 O ATOM 679 CB LYS A 825 13.684 -5.031 4.638 1.00 0.49 C ATOM 680 CG LYS A 825 14.872 -5.950 4.436 1.00 1.13 C ATOM 681 CD LYS A 825 14.463 -7.403 4.591 1.00 1.92 C ATOM 682 CE LYS A 825 15.608 -8.347 4.258 1.00 2.14 C ATOM 683 NZ LYS A 825 15.194 -9.772 4.341 1.00 2.60 N ATOM 0 H LYS A 825 11.864 -3.555 4.082 1.00 0.26 H new ATOM 0 HA LYS A 825 14.443 -3.062 5.132 1.00 0.38 H new ATOM 0 HB2 LYS A 825 13.363 -5.100 5.677 1.00 0.49 H new ATOM 0 HB3 LYS A 825 12.857 -5.389 4.024 1.00 0.49 H new ATOM 0 HG2 LYS A 825 15.296 -5.791 3.445 1.00 1.13 H new ATOM 0 HG3 LYS A 825 15.651 -5.708 5.159 1.00 1.13 H new ATOM 0 HD2 LYS A 825 14.130 -7.581 5.614 1.00 1.92 H new ATOM 0 HD3 LYS A 825 13.615 -7.614 3.939 1.00 1.92 H new ATOM 0 HE2 LYS A 825 15.974 -8.133 3.254 1.00 2.14 H new ATOM 0 HE3 LYS A 825 16.436 -8.169 4.944 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 16.003 -10.383 4.107 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 14.868 -9.983 5.306 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 14.421 -9.949 3.668 1.00 2.60 H new ATOM 697 N ARG A 826 14.267 -3.594 1.900 1.00 0.39 N ATOM 698 CA ARG A 826 14.987 -3.607 0.629 1.00 0.51 C ATOM 699 C ARG A 826 15.561 -2.231 0.309 1.00 0.52 C ATOM 700 O ARG A 826 16.528 -2.101 -0.442 1.00 0.65 O ATOM 701 CB ARG A 826 14.032 -4.034 -0.488 1.00 0.61 C ATOM 702 CG ARG A 826 14.725 -4.292 -1.812 1.00 0.77 C ATOM 703 CD ARG A 826 13.771 -4.871 -2.844 1.00 1.19 C ATOM 704 NE ARG A 826 14.421 -5.040 -4.142 1.00 1.87 N ATOM 705 CZ ARG A 826 13.779 -5.315 -5.279 1.00 2.68 C ATOM 706 NH1 ARG A 826 12.471 -5.546 -5.277 1.00 3.04 N ATOM 707 NH2 ARG A 826 14.455 -5.379 -6.416 1.00 3.53 N ATOM 0 H ARG A 826 13.259 -3.709 1.799 1.00 0.39 H new ATOM 0 HA ARG A 826 15.814 -4.313 0.707 1.00 0.51 H new ATOM 0 HB2 ARG A 826 13.507 -4.938 -0.180 1.00 0.61 H new ATOM 0 HB3 ARG A 826 13.278 -3.259 -0.627 1.00 0.61 H new ATOM 0 HG2 ARG A 826 15.147 -3.360 -2.189 1.00 0.77 H new ATOM 0 HG3 ARG A 826 15.557 -4.980 -1.659 1.00 0.77 H new ATOM 0 HD2 ARG A 826 13.397 -5.834 -2.495 1.00 1.19 H new ATOM 0 HD3 ARG A 826 12.908 -4.214 -2.951 1.00 1.19 H new ATOM 0 HE ARG A 826 15.435 -4.941 -4.182 1.00 1.87 H new ATOM 0 HH11 ARG A 826 11.949 -5.514 -4.401 1.00 3.04 H new ATOM 0 HH12 ARG A 826 11.989 -5.755 -6.151 1.00 3.04 H new ATOM 0 HH21 ARG A 826 15.462 -5.218 -6.420 1.00 3.53 H new ATOM 0 HH22 ARG A 826 13.968 -5.589 -7.288 1.00 3.53 H new ATOM 721 N TYR A 827 14.941 -1.208 0.885 1.00 0.40 N ATOM 722 CA TYR A 827 15.419 0.165 0.773 1.00 0.45 C ATOM 723 C TYR A 827 16.852 0.298 1.290 1.00 0.77 C ATOM 724 O TYR A 827 17.620 1.139 0.817 1.00 1.15 O ATOM 725 CB TYR A 827 14.481 1.070 1.588 1.00 0.43 C ATOM 726 CG TYR A 827 15.055 2.431 1.939 1.00 0.66 C ATOM 727 CD1 TYR A 827 15.418 3.340 0.953 1.00 0.86 C ATOM 728 CD2 TYR A 827 15.223 2.803 3.267 1.00 0.87 C ATOM 729 CE1 TYR A 827 15.936 4.578 1.281 1.00 1.12 C ATOM 730 CE2 TYR A 827 15.738 4.041 3.601 1.00 1.13 C ATOM 731 CZ TYR A 827 16.094 4.925 2.606 1.00 1.21 C ATOM 732 OH TYR A 827 16.612 6.157 2.940 1.00 1.49 O ATOM 0 H TYR A 827 14.093 -1.307 1.443 1.00 0.40 H new ATOM 0 HA TYR A 827 15.420 0.460 -0.276 1.00 0.45 H new ATOM 0 HB2 TYR A 827 13.559 1.215 1.025 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.214 0.555 2.511 1.00 0.43 H new ATOM 0 HD1 TYR A 827 15.293 3.075 -0.086 1.00 0.86 H new ATOM 0 HD2 TYR A 827 14.947 2.113 4.051 1.00 0.87 H new ATOM 0 HE1 TYR A 827 16.216 5.272 0.502 1.00 1.12 H new ATOM 0 HE2 TYR A 827 15.861 4.315 4.638 1.00 1.13 H new ATOM 0 HH TYR A 827 16.655 6.240 3.916 1.00 1.49 H new ATOM 742 N ASN A 828 17.193 -0.577 2.242 1.00 0.87 N ATOM 743 CA ASN A 828 18.480 -0.559 2.942 1.00 1.25 C ATOM 744 C ASN A 828 18.509 0.587 3.941 1.00 1.95 C ATOM 745 O ASN A 828 17.988 0.411 5.062 1.00 2.50 O ATOM 746 CB ASN A 828 19.675 -0.440 1.982 1.00 1.71 C ATOM 747 CG ASN A 828 19.741 -1.541 0.938 1.00 2.24 C ATOM 748 OD1 ASN A 828 20.208 -1.314 -0.178 1.00 3.10 O ATOM 749 ND2 ASN A 828 19.299 -2.739 1.283 1.00 2.29 N ATOM 750 OXT ASN A 828 19.036 1.663 3.603 1.00 2.75 O ATOM 0 H ASN A 828 16.574 -1.327 2.551 1.00 0.87 H new ATOM 0 HA ASN A 828 18.576 -1.513 3.461 1.00 1.25 H new ATOM 0 HB2 ASN A 828 19.627 0.524 1.476 1.00 1.71 H new ATOM 0 HB3 ASN A 828 20.597 -0.449 2.563 1.00 1.71 H new ATOM 0 HD21 ASN A 828 19.339 -3.509 0.615 1.00 2.29 H new ATOM 0 HD22 ASN A 828 18.918 -2.893 2.217 1.00 2.29 H new TER 757 ASN A 828 HETATM 758 ZN ZN A 829 7.989 -2.720 -2.550 1.00 0.37 ZN