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+ -171:sc= 0.891 (180deg=-0.612) USER MOD Set 1.2: A 806 TYR OH : rot 180:sc= 0.97 USER MOD Single : A 1 GLY N :NH3+ -171:sc=-0.00121 (180deg=-0.097) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0716 USER MOD Single : A 786 SER OG : rot -150:sc= -0.0905 USER MOD Single : A 788 SER OG : rot 130:sc= 0.938 USER MOD Single : A 793 LYS NZ :NH3+ 170:sc= -0.0169 (180deg=-0.173) USER MOD Single : A 794 LYS NZ :NH3+ -123:sc= 0.116 (180deg=0.0689) USER MOD Single : A 796 ASN : amide:sc= -0.554 K(o=-0.55,f=-1.7) USER MOD Single : A 802 TYR OH : rot 30:sc= 0 USER MOD Single : A 805 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0887) USER MOD Single : A 811 GLN : amide:sc= -0.987 K(o=-0.99,f=-0.042) USER MOD Single : A 815 SER OG : rot 180:sc= 0 USER MOD Single : A 816 LYS NZ :NH3+ -163:sc= -0.0587 (180deg=-0.336) USER MOD Single : A 820 SER OG : rot 180:sc= 0.0336 USER MOD Single : A 821 MET CE :methyl 162:sc= -1.52 (180deg=-2.49!) USER MOD Single : A 822 THR OG1 : rot 180:sc= 0 USER MOD Single : A 825 LYS NZ :NH3+ -172:sc=-0.00948 (180deg=-0.0836) USER MOD Single : A 827 TYR OH : rot 180:sc= 0 USER MOD Single : A 828 ASN : amide:sc= -1.2! K(o=-1.2!,f=-0.0089) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.320 11.488 7.937 1.00 12.46 N ATOM 2 CA GLY A 1 -24.055 10.685 9.155 1.00 11.79 C ATOM 3 C GLY A 1 -23.042 9.586 8.912 1.00 10.99 C ATOM 4 O GLY A 1 -22.271 9.238 9.804 1.00 10.97 O ATOM 0 H1 GLY A 1 -24.898 12.316 8.186 1.00 12.46 H new ATOM 0 H2 GLY A 1 -23.418 11.806 7.528 1.00 12.46 H new ATOM 0 H3 GLY A 1 -24.830 10.906 7.242 1.00 12.46 H new ATOM 0 HA2 GLY A 1 -23.693 11.340 9.947 1.00 11.79 H new ATOM 0 HA3 GLY A 1 -24.988 10.244 9.507 1.00 11.79 H new ATOM 10 N THR A 2 -23.038 9.035 7.707 1.00 10.53 N ATOM 11 CA THR A 2 -22.091 7.991 7.353 1.00 9.94 C ATOM 12 C THR A 2 -21.671 8.150 5.893 1.00 9.34 C ATOM 13 O THR A 2 -22.103 9.091 5.220 1.00 9.37 O ATOM 14 CB THR A 2 -22.699 6.589 7.593 1.00 10.31 C ATOM 15 OG1 THR A 2 -21.679 5.583 7.515 1.00 10.84 O ATOM 16 CG2 THR A 2 -23.799 6.283 6.584 1.00 10.05 C ATOM 0 H THR A 2 -23.681 9.294 6.959 1.00 10.53 H new ATOM 0 HA THR A 2 -21.211 8.087 7.990 1.00 9.94 H new ATOM 0 HB THR A 2 -23.137 6.584 8.591 1.00 10.31 H new ATOM 0 HG1 THR A 2 -22.077 4.701 7.670 1.00 10.84 H new ATOM 0 HG21 THR A 2 -24.206 5.291 6.779 1.00 10.05 H new ATOM 0 HG22 THR A 2 -24.592 7.025 6.674 1.00 10.05 H new ATOM 0 HG23 THR A 2 -23.387 6.314 5.576 1.00 10.05 H new ATOM 24 N ARG A 3 -20.819 7.254 5.412 1.00 9.06 N ATOM 25 CA ARG A 3 -20.350 7.304 4.035 1.00 8.71 C ATOM 26 C ARG A 3 -20.452 5.931 3.393 1.00 7.87 C ATOM 27 O ARG A 3 -20.357 4.909 4.078 1.00 7.62 O ATOM 28 CB ARG A 3 -18.891 7.751 3.960 1.00 9.23 C ATOM 29 CG ARG A 3 -18.558 9.015 4.732 1.00 9.75 C ATOM 30 CD ARG A 3 -17.105 9.384 4.517 1.00 10.61 C ATOM 31 NE ARG A 3 -16.613 10.346 5.493 1.00 11.26 N ATOM 32 CZ ARG A 3 -15.382 10.314 5.990 1.00 12.04 C ATOM 33 NH1 ARG A 3 -14.534 9.363 5.615 1.00 12.27 N ATOM 34 NH2 ARG A 3 -14.995 11.234 6.863 1.00 12.75 N ATOM 0 H ARG A 3 -20.438 6.481 5.958 1.00 9.06 H new ATOM 0 HA ARG A 3 -20.979 8.022 3.508 1.00 8.71 H new ATOM 0 HB2 ARG A 3 -18.261 6.942 4.331 1.00 9.23 H new ATOM 0 HB3 ARG A 3 -18.629 7.905 2.913 1.00 9.23 H new ATOM 0 HG2 ARG A 3 -19.202 9.831 4.405 1.00 9.75 H new ATOM 0 HG3 ARG A 3 -18.750 8.864 5.794 1.00 9.75 H new ATOM 0 HD2 ARG A 3 -16.496 8.482 4.565 1.00 10.61 H new ATOM 0 HD3 ARG A 3 -16.985 9.797 3.515 1.00 10.61 H new ATOM 0 HE ARG A 3 -17.245 11.081 5.811 1.00 11.26 H new ATOM 0 HH11 ARG A 3 -14.828 8.654 4.943 1.00 12.27 H new ATOM 0 HH12 ARG A 3 -13.589 9.342 5.999 1.00 12.27 H new ATOM 0 HH21 ARG A 3 -15.643 11.966 7.153 1.00 12.75 H new ATOM 0 HH22 ARG A 3 -14.049 11.209 7.245 1.00 12.75 H new ATOM 48 N GLY A 783 -20.641 5.919 2.083 1.00 7.73 N ATOM 49 CA GLY A 783 -20.587 4.683 1.333 1.00 7.29 C ATOM 50 C GLY A 783 -21.869 3.882 1.405 1.00 7.97 C ATOM 51 O GLY A 783 -22.709 4.097 2.281 1.00 8.50 O ATOM 0 H GLY A 783 -20.832 6.750 1.523 1.00 7.73 H new ATOM 0 HA2 GLY A 783 -20.366 4.909 0.290 1.00 7.29 H new ATOM 0 HA3 GLY A 783 -19.765 4.074 1.709 1.00 7.29 H new ATOM 55 N VAL A 784 -22.022 2.959 0.469 1.00 8.24 N ATOM 56 CA VAL A 784 -23.164 2.059 0.462 1.00 9.12 C ATOM 57 C VAL A 784 -22.783 0.761 1.158 1.00 9.30 C ATOM 58 O VAL A 784 -23.551 0.201 1.939 1.00 9.84 O ATOM 59 CB VAL A 784 -23.637 1.759 -0.977 1.00 9.81 C ATOM 60 CG1 VAL A 784 -24.837 0.826 -0.975 1.00 10.40 C ATOM 61 CG2 VAL A 784 -23.967 3.052 -1.707 1.00 10.02 C ATOM 0 H VAL A 784 -21.367 2.813 -0.299 1.00 8.24 H new ATOM 0 HA VAL A 784 -23.986 2.542 0.991 1.00 9.12 H new ATOM 0 HB VAL A 784 -22.824 1.259 -1.503 1.00 9.81 H new ATOM 0 HG11 VAL A 784 -25.149 0.632 -2.001 1.00 10.40 H new ATOM 0 HG12 VAL A 784 -24.566 -0.114 -0.494 1.00 10.40 H new ATOM 0 HG13 VAL A 784 -25.658 1.290 -0.428 1.00 10.40 H new ATOM 0 HG21 VAL A 784 -24.299 2.824 -2.720 1.00 10.02 H new ATOM 0 HG22 VAL A 784 -24.760 3.578 -1.175 1.00 10.02 H new ATOM 0 HG23 VAL A 784 -23.079 3.683 -1.750 1.00 10.02 H new ATOM 71 N ASP A 785 -21.578 0.301 0.867 1.00 9.09 N ATOM 72 CA ASP A 785 -21.019 -0.872 1.514 1.00 9.49 C ATOM 73 C ASP A 785 -19.664 -0.525 2.117 1.00 9.26 C ATOM 74 O ASP A 785 -18.617 -0.776 1.520 1.00 9.79 O ATOM 75 CB ASP A 785 -20.881 -2.023 0.513 1.00 10.33 C ATOM 76 CG ASP A 785 -20.281 -3.266 1.136 1.00 10.81 C ATOM 77 OD1 ASP A 785 -20.882 -3.809 2.087 1.00 10.90 O ATOM 78 OD2 ASP A 785 -19.200 -3.701 0.684 1.00 11.27 O ATOM 0 H ASP A 785 -20.961 0.730 0.177 1.00 9.09 H new ATOM 0 HA ASP A 785 -21.691 -1.194 2.309 1.00 9.49 H new ATOM 0 HB2 ASP A 785 -21.862 -2.263 0.103 1.00 10.33 H new ATOM 0 HB3 ASP A 785 -20.257 -1.702 -0.321 1.00 10.33 H new ATOM 83 N SER A 786 -19.688 0.097 3.282 1.00 8.72 N ATOM 84 CA SER A 786 -18.465 0.487 3.961 1.00 8.72 C ATOM 85 C SER A 786 -18.547 0.146 5.449 1.00 8.95 C ATOM 86 O SER A 786 -19.461 0.587 6.147 1.00 8.78 O ATOM 87 CB SER A 786 -18.224 1.987 3.765 1.00 8.32 C ATOM 88 OG SER A 786 -18.161 2.311 2.385 1.00 8.40 O ATOM 0 H SER A 786 -20.544 0.344 3.779 1.00 8.72 H new ATOM 0 HA SER A 786 -17.628 -0.065 3.533 1.00 8.72 H new ATOM 0 HB2 SER A 786 -19.025 2.554 4.240 1.00 8.32 H new ATOM 0 HB3 SER A 786 -17.294 2.278 4.254 1.00 8.32 H new ATOM 0 HG SER A 786 -17.570 3.082 2.257 1.00 8.40 H new ATOM 94 N PRO A 787 -17.603 -0.683 5.935 1.00 9.62 N ATOM 95 CA PRO A 787 -17.519 -1.063 7.351 1.00 10.14 C ATOM 96 C PRO A 787 -17.156 0.123 8.239 1.00 9.98 C ATOM 97 O PRO A 787 -17.799 0.376 9.259 1.00 10.54 O ATOM 98 CB PRO A 787 -16.404 -2.123 7.385 1.00 11.09 C ATOM 99 CG PRO A 787 -16.216 -2.540 5.963 1.00 11.09 C ATOM 100 CD PRO A 787 -16.556 -1.332 5.137 1.00 10.19 C ATOM 0 HA PRO A 787 -18.473 -1.429 7.730 1.00 10.14 H new ATOM 0 HB2 PRO A 787 -15.483 -1.713 7.800 1.00 11.09 H new ATOM 0 HB3 PRO A 787 -16.685 -2.971 8.010 1.00 11.09 H new ATOM 0 HG2 PRO A 787 -15.191 -2.862 5.782 1.00 11.09 H new ATOM 0 HG3 PRO A 787 -16.863 -3.380 5.713 1.00 11.09 H new ATOM 0 HD2 PRO A 787 -15.693 -0.682 4.995 1.00 10.19 H new ATOM 0 HD3 PRO A 787 -16.914 -1.607 4.145 1.00 10.19 H new ATOM 108 N SER A 788 -16.120 0.844 7.849 1.00 9.44 N ATOM 109 CA SER A 788 -15.716 2.039 8.562 1.00 9.46 C ATOM 110 C SER A 788 -16.336 3.267 7.915 1.00 8.59 C ATOM 111 O SER A 788 -16.392 3.374 6.690 1.00 8.05 O ATOM 112 CB SER A 788 -14.188 2.155 8.575 1.00 9.78 C ATOM 113 OG SER A 788 -13.766 3.399 9.114 1.00 10.45 O ATOM 0 H SER A 788 -15.542 0.620 7.039 1.00 9.44 H new ATOM 0 HA SER A 788 -16.068 1.972 9.592 1.00 9.46 H new ATOM 0 HB2 SER A 788 -13.765 1.340 9.163 1.00 9.78 H new ATOM 0 HB3 SER A 788 -13.805 2.048 7.560 1.00 9.78 H new ATOM 0 HG SER A 788 -13.087 3.243 9.803 1.00 10.45 H new ATOM 119 N ALA A 789 -16.823 4.176 8.749 1.00 8.70 N ATOM 120 CA ALA A 789 -17.409 5.418 8.272 1.00 8.24 C ATOM 121 C ALA A 789 -16.328 6.421 7.886 1.00 7.43 C ATOM 122 O ALA A 789 -16.616 7.462 7.296 1.00 7.05 O ATOM 123 CB ALA A 789 -18.324 6.007 9.332 1.00 9.07 C ATOM 0 H ALA A 789 -16.823 4.074 9.764 1.00 8.70 H new ATOM 0 HA ALA A 789 -17.997 5.197 7.381 1.00 8.24 H new ATOM 0 HB1 ALA A 789 -18.757 6.937 8.963 1.00 9.07 H new ATOM 0 HB2 ALA A 789 -19.122 5.300 9.558 1.00 9.07 H new ATOM 0 HB3 ALA A 789 -17.751 6.208 10.237 1.00 9.07 H new ATOM 129 N GLU A 790 -15.088 6.114 8.244 1.00 7.41 N ATOM 130 CA GLU A 790 -13.954 6.946 7.865 1.00 6.85 C ATOM 131 C GLU A 790 -13.172 6.295 6.740 1.00 6.15 C ATOM 132 O GLU A 790 -12.720 6.963 5.809 1.00 5.57 O ATOM 133 CB GLU A 790 -13.035 7.188 9.054 1.00 7.52 C ATOM 134 CG GLU A 790 -13.669 8.032 10.145 1.00 8.34 C ATOM 135 CD GLU A 790 -12.712 8.350 11.271 1.00 8.89 C ATOM 136 OE1 GLU A 790 -12.517 7.488 12.153 1.00 9.34 O ATOM 137 OE2 GLU A 790 -12.138 9.458 11.278 1.00 9.04 O ATOM 0 H GLU A 790 -14.842 5.293 8.797 1.00 7.41 H new ATOM 0 HA GLU A 790 -14.343 7.905 7.523 1.00 6.85 H new ATOM 0 HB2 GLU A 790 -12.737 6.228 9.475 1.00 7.52 H new ATOM 0 HB3 GLU A 790 -12.126 7.679 8.707 1.00 7.52 H new ATOM 0 HG2 GLU A 790 -14.035 8.963 9.711 1.00 8.34 H new ATOM 0 HG3 GLU A 790 -14.535 7.506 10.548 1.00 8.34 H new ATOM 144 N LEU A 791 -13.003 4.990 6.837 1.00 6.47 N ATOM 145 CA LEU A 791 -12.335 4.240 5.797 1.00 6.23 C ATOM 146 C LEU A 791 -13.371 3.692 4.819 1.00 5.59 C ATOM 147 O LEU A 791 -13.473 2.479 4.617 1.00 5.63 O ATOM 148 CB LEU A 791 -11.506 3.089 6.385 1.00 7.19 C ATOM 149 CG LEU A 791 -10.208 3.482 7.106 1.00 8.14 C ATOM 150 CD1 LEU A 791 -9.311 4.309 6.192 1.00 8.67 C ATOM 151 CD2 LEU A 791 -10.495 4.229 8.403 1.00 8.68 C ATOM 0 H LEU A 791 -13.320 4.429 7.627 1.00 6.47 H new ATOM 0 HA LEU A 791 -11.653 4.910 5.273 1.00 6.23 H new ATOM 0 HB2 LEU A 791 -12.134 2.539 7.086 1.00 7.19 H new ATOM 0 HB3 LEU A 791 -11.254 2.402 5.577 1.00 7.19 H new ATOM 0 HG LEU A 791 -9.682 2.563 7.364 1.00 8.14 H new ATOM 0 HD11 LEU A 791 -8.398 4.576 6.723 1.00 8.67 H new ATOM 0 HD12 LEU A 791 -9.058 3.726 5.306 1.00 8.67 H new ATOM 0 HD13 LEU A 791 -9.835 5.217 5.892 1.00 8.67 H new ATOM 0 HD21 LEU A 791 -9.555 4.492 8.887 1.00 8.68 H new ATOM 0 HD22 LEU A 791 -11.056 5.137 8.183 1.00 8.68 H new ATOM 0 HD23 LEU A 791 -11.080 3.593 9.067 1.00 8.68 H new ATOM 163 N ASP A 792 -14.146 4.597 4.233 1.00 5.35 N ATOM 164 CA ASP A 792 -15.239 4.231 3.335 1.00 5.15 C ATOM 165 C ASP A 792 -14.726 3.759 1.975 1.00 4.42 C ATOM 166 O ASP A 792 -14.820 4.479 0.978 1.00 4.59 O ATOM 167 CB ASP A 792 -16.208 5.414 3.173 1.00 5.99 C ATOM 168 CG ASP A 792 -15.510 6.721 2.834 1.00 6.61 C ATOM 169 OD1 ASP A 792 -14.874 7.321 3.730 1.00 7.10 O ATOM 170 OD2 ASP A 792 -15.578 7.154 1.664 1.00 6.86 O ATOM 0 H ASP A 792 -14.037 5.602 4.365 1.00 5.35 H new ATOM 0 HA ASP A 792 -15.773 3.393 3.783 1.00 5.15 H new ATOM 0 HB2 ASP A 792 -16.928 5.180 2.388 1.00 5.99 H new ATOM 0 HB3 ASP A 792 -16.773 5.541 4.096 1.00 5.99 H new ATOM 175 N LYS A 793 -14.186 2.535 1.955 1.00 4.10 N ATOM 176 CA LYS A 793 -13.666 1.901 0.738 1.00 4.01 C ATOM 177 C LYS A 793 -12.377 2.578 0.278 1.00 3.58 C ATOM 178 O LYS A 793 -11.291 2.005 0.396 1.00 4.03 O ATOM 179 CB LYS A 793 -14.714 1.909 -0.381 1.00 4.28 C ATOM 180 CG LYS A 793 -15.957 1.093 -0.055 1.00 4.61 C ATOM 181 CD LYS A 793 -17.074 1.334 -1.060 1.00 5.21 C ATOM 182 CE LYS A 793 -16.687 0.904 -2.466 1.00 5.75 C ATOM 183 NZ LYS A 793 -16.363 -0.545 -2.541 1.00 6.30 N ATOM 0 H LYS A 793 -14.097 1.953 2.788 1.00 4.10 H new ATOM 0 HA LYS A 793 -13.437 0.862 0.976 1.00 4.01 H new ATOM 0 HB2 LYS A 793 -15.008 2.939 -0.585 1.00 4.28 H new ATOM 0 HB3 LYS A 793 -14.263 1.520 -1.294 1.00 4.28 H new ATOM 0 HG2 LYS A 793 -15.702 0.033 -0.042 1.00 4.61 H new ATOM 0 HG3 LYS A 793 -16.307 1.349 0.945 1.00 4.61 H new ATOM 0 HD2 LYS A 793 -17.965 0.789 -0.748 1.00 5.21 H new ATOM 0 HD3 LYS A 793 -17.334 2.393 -1.065 1.00 5.21 H new ATOM 0 HE2 LYS A 793 -17.505 1.127 -3.151 1.00 5.75 H new ATOM 0 HE3 LYS A 793 -15.826 1.485 -2.798 1.00 5.75 H new ATOM 0 HZ1 LYS A 793 -16.271 -0.829 -3.537 1.00 6.30 H new ATOM 0 HZ2 LYS A 793 -15.467 -0.727 -2.045 1.00 6.30 H new ATOM 0 HZ3 LYS A 793 -17.124 -1.095 -2.093 1.00 6.30 H new ATOM 197 N LYS A 794 -12.517 3.800 -0.232 1.00 3.13 N ATOM 198 CA LYS A 794 -11.393 4.636 -0.643 1.00 2.87 C ATOM 199 C LYS A 794 -10.664 4.073 -1.861 1.00 2.23 C ATOM 200 O LYS A 794 -10.795 4.608 -2.963 1.00 2.88 O ATOM 201 CB LYS A 794 -10.407 4.841 0.515 1.00 3.43 C ATOM 202 CG LYS A 794 -10.996 5.593 1.696 1.00 4.13 C ATOM 203 CD LYS A 794 -11.697 6.863 1.243 1.00 4.94 C ATOM 204 CE LYS A 794 -12.106 7.724 2.421 1.00 5.82 C ATOM 205 NZ LYS A 794 -12.934 8.878 1.994 1.00 6.55 N ATOM 0 H LYS A 794 -13.425 4.242 -0.373 1.00 3.13 H new ATOM 0 HA LYS A 794 -11.811 5.601 -0.928 1.00 2.87 H new ATOM 0 HB2 LYS A 794 -10.054 3.868 0.856 1.00 3.43 H new ATOM 0 HB3 LYS A 794 -9.537 5.385 0.147 1.00 3.43 H new ATOM 0 HG2 LYS A 794 -11.703 4.952 2.223 1.00 4.13 H new ATOM 0 HG3 LYS A 794 -10.205 5.843 2.403 1.00 4.13 H new ATOM 0 HD2 LYS A 794 -11.036 7.431 0.589 1.00 4.94 H new ATOM 0 HD3 LYS A 794 -12.579 6.604 0.657 1.00 4.94 H new ATOM 0 HE2 LYS A 794 -12.664 7.120 3.137 1.00 5.82 H new ATOM 0 HE3 LYS A 794 -11.215 8.085 2.935 1.00 5.82 H new ATOM 0 HZ1 LYS A 794 -12.485 9.762 2.307 1.00 6.55 H new ATOM 0 HZ2 LYS A 794 -13.018 8.880 0.957 1.00 6.55 H new ATOM 0 HZ3 LYS A 794 -13.881 8.802 2.418 1.00 6.55 H new ATOM 219 N ALA A 795 -9.906 2.998 -1.659 1.00 1.46 N ATOM 220 CA ALA A 795 -9.010 2.471 -2.683 1.00 1.19 C ATOM 221 C ALA A 795 -7.970 3.520 -3.060 1.00 0.93 C ATOM 222 O ALA A 795 -7.547 3.620 -4.210 1.00 1.48 O ATOM 223 CB ALA A 795 -9.779 1.992 -3.909 1.00 1.56 C ATOM 0 H ALA A 795 -9.896 2.471 -0.786 1.00 1.46 H new ATOM 0 HA ALA A 795 -8.495 1.604 -2.270 1.00 1.19 H new ATOM 0 HB1 ALA A 795 -9.079 1.606 -4.650 1.00 1.56 H new ATOM 0 HB2 ALA A 795 -10.471 1.202 -3.618 1.00 1.56 H new ATOM 0 HB3 ALA A 795 -10.337 2.825 -4.336 1.00 1.56 H new ATOM 229 N ASN A 796 -7.578 4.315 -2.070 1.00 0.66 N ATOM 230 CA ASN A 796 -6.530 5.307 -2.259 1.00 0.56 C ATOM 231 C ASN A 796 -5.164 4.638 -2.217 1.00 0.43 C ATOM 232 O ASN A 796 -4.555 4.480 -1.157 1.00 0.44 O ATOM 233 CB ASN A 796 -6.631 6.447 -1.222 1.00 0.75 C ATOM 234 CG ASN A 796 -6.964 6.001 0.200 1.00 0.93 C ATOM 235 OD1 ASN A 796 -7.669 6.703 0.925 1.00 1.68 O ATOM 236 ND2 ASN A 796 -6.445 4.862 0.628 1.00 1.01 N ATOM 0 H ASN A 796 -7.971 4.290 -1.129 1.00 0.66 H new ATOM 0 HA ASN A 796 -6.663 5.761 -3.241 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -5.684 6.986 -1.205 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -7.394 7.152 -1.553 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -6.626 4.545 1.581 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -5.864 4.300 0.005 1.00 1.01 H new ATOM 243 N LEU A 797 -4.710 4.204 -3.373 1.00 0.40 N ATOM 244 CA LEU A 797 -3.455 3.498 -3.488 1.00 0.32 C ATOM 245 C LEU A 797 -2.338 4.475 -3.805 1.00 0.30 C ATOM 246 O LEU A 797 -2.552 5.486 -4.472 1.00 0.38 O ATOM 247 CB LEU A 797 -3.545 2.458 -4.600 1.00 0.38 C ATOM 248 CG LEU A 797 -4.821 1.614 -4.613 1.00 0.44 C ATOM 249 CD1 LEU A 797 -4.871 0.756 -5.866 1.00 0.55 C ATOM 250 CD2 LEU A 797 -4.916 0.744 -3.371 1.00 0.45 C ATOM 0 H LEU A 797 -5.201 4.331 -4.258 1.00 0.40 H new ATOM 0 HA LEU A 797 -3.244 3.001 -2.541 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.459 2.969 -5.559 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -2.689 1.789 -4.517 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.675 2.291 -4.614 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -5.784 0.160 -5.863 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -4.859 1.398 -6.747 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -4.006 0.094 -5.888 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -5.833 0.156 -3.408 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -4.057 0.075 -3.329 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -4.927 1.377 -2.484 1.00 0.45 H new ATOM 262 N LEU A 798 -1.160 4.160 -3.323 1.00 0.23 N ATOM 263 CA LEU A 798 0.045 4.910 -3.645 1.00 0.23 C ATOM 264 C LEU A 798 1.190 3.926 -3.663 1.00 0.21 C ATOM 265 O LEU A 798 1.188 2.955 -2.907 1.00 0.43 O ATOM 266 CB LEU A 798 0.272 6.111 -2.686 1.00 0.31 C ATOM 267 CG LEU A 798 0.745 5.832 -1.244 1.00 0.39 C ATOM 268 CD1 LEU A 798 -0.085 4.754 -0.568 1.00 1.30 C ATOM 269 CD2 LEU A 798 2.226 5.489 -1.218 1.00 1.31 C ATOM 0 H LEU A 798 -1.002 3.374 -2.693 1.00 0.23 H new ATOM 0 HA LEU A 798 -0.046 5.377 -4.626 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.004 6.771 -3.151 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.664 6.666 -2.625 1.00 0.31 H new ATOM 0 HG LEU A 798 0.598 6.747 -0.671 1.00 0.39 H new ATOM 0 HD11 LEU A 798 0.284 4.592 0.445 1.00 1.30 H new ATOM 0 HD12 LEU A 798 -1.128 5.069 -0.528 1.00 1.30 H new ATOM 0 HD13 LEU A 798 -0.008 3.826 -1.135 1.00 1.30 H new ATOM 0 HD21 LEU A 798 2.537 5.296 -0.191 1.00 1.31 H new ATOM 0 HD22 LEU A 798 2.404 4.601 -1.824 1.00 1.31 H new ATOM 0 HD23 LEU A 798 2.800 6.324 -1.620 1.00 1.31 H new ATOM 281 N LYS A 799 2.118 4.105 -4.583 1.00 0.27 N ATOM 282 CA LYS A 799 3.051 3.028 -4.836 1.00 0.25 C ATOM 283 C LYS A 799 4.400 3.227 -4.161 1.00 0.23 C ATOM 284 O LYS A 799 4.978 4.315 -4.151 1.00 0.28 O ATOM 285 CB LYS A 799 3.196 2.758 -6.327 1.00 0.27 C ATOM 286 CG LYS A 799 3.749 3.954 -7.083 1.00 0.32 C ATOM 287 CD LYS A 799 3.737 3.749 -8.586 1.00 1.11 C ATOM 288 CE LYS A 799 4.089 5.036 -9.316 1.00 1.03 C ATOM 289 NZ LYS A 799 3.119 6.124 -9.016 1.00 1.78 N ATOM 0 H LYS A 799 2.244 4.947 -5.145 1.00 0.27 H new ATOM 0 HA LYS A 799 2.621 2.138 -4.376 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.854 1.902 -6.476 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.224 2.488 -6.740 1.00 0.27 H new ATOM 0 HG2 LYS A 799 3.162 4.839 -6.836 1.00 0.32 H new ATOM 0 HG3 LYS A 799 4.770 4.147 -6.754 1.00 0.32 H new ATOM 0 HD2 LYS A 799 4.448 2.968 -8.855 1.00 1.11 H new ATOM 0 HD3 LYS A 799 2.752 3.406 -8.902 1.00 1.11 H new ATOM 0 HE2 LYS A 799 5.092 5.354 -9.030 1.00 1.03 H new ATOM 0 HE3 LYS A 799 4.108 4.851 -10.390 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 3.300 6.933 -9.644 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 2.150 5.777 -9.169 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 3.228 6.423 -8.026 1.00 1.78 H new ATOM 303 N CYS A 800 4.848 2.127 -3.574 1.00 0.21 N ATOM 304 CA CYS A 800 6.152 1.987 -2.953 1.00 0.23 C ATOM 305 C CYS A 800 7.272 2.516 -3.846 1.00 0.21 C ATOM 306 O CYS A 800 7.554 1.938 -4.893 1.00 0.25 O ATOM 307 CB CYS A 800 6.341 0.496 -2.706 1.00 0.30 C ATOM 308 SG CYS A 800 8.032 -0.048 -2.459 1.00 0.28 S ATOM 0 H CYS A 800 4.289 1.276 -3.516 1.00 0.21 H new ATOM 0 HA CYS A 800 6.196 2.568 -2.032 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.758 0.216 -1.829 1.00 0.30 H new ATOM 0 HB3 CYS A 800 5.924 -0.049 -3.553 1.00 0.30 H new ATOM 313 N GLU A 801 7.901 3.612 -3.430 1.00 0.22 N ATOM 314 CA GLU A 801 8.957 4.267 -4.208 1.00 0.27 C ATOM 315 C GLU A 801 10.253 3.446 -4.325 1.00 0.27 C ATOM 316 O GLU A 801 11.322 4.002 -4.578 1.00 0.36 O ATOM 317 CB GLU A 801 9.261 5.640 -3.615 1.00 0.42 C ATOM 318 CG GLU A 801 8.055 6.561 -3.597 1.00 1.31 C ATOM 319 CD GLU A 801 8.394 7.948 -3.109 1.00 1.87 C ATOM 320 OE1 GLU A 801 8.898 8.758 -3.908 1.00 2.31 O ATOM 321 OE2 GLU A 801 8.159 8.235 -1.915 1.00 2.42 O ATOM 0 H GLU A 801 7.695 4.074 -2.544 1.00 0.22 H new ATOM 0 HA GLU A 801 8.570 4.364 -5.223 1.00 0.27 H new ATOM 0 HB2 GLU A 801 9.631 5.516 -2.597 1.00 0.42 H new ATOM 0 HB3 GLU A 801 10.060 6.109 -4.190 1.00 0.42 H new ATOM 0 HG2 GLU A 801 7.636 6.625 -4.601 1.00 1.31 H new ATOM 0 HG3 GLU A 801 7.284 6.132 -2.957 1.00 1.31 H new ATOM 328 N TYR A 802 10.179 2.139 -4.133 1.00 0.24 N ATOM 329 CA TYR A 802 11.312 1.280 -4.445 1.00 0.28 C ATOM 330 C TYR A 802 10.985 0.413 -5.661 1.00 0.28 C ATOM 331 O TYR A 802 11.817 0.221 -6.545 1.00 0.51 O ATOM 332 CB TYR A 802 11.698 0.397 -3.250 1.00 0.31 C ATOM 333 CG TYR A 802 12.981 -0.383 -3.465 1.00 0.42 C ATOM 334 CD1 TYR A 802 14.217 0.183 -3.169 1.00 0.53 C ATOM 335 CD2 TYR A 802 12.960 -1.677 -3.976 1.00 0.53 C ATOM 336 CE1 TYR A 802 15.392 -0.518 -3.371 1.00 0.67 C ATOM 337 CE2 TYR A 802 14.131 -2.381 -4.181 1.00 0.67 C ATOM 338 CZ TYR A 802 15.344 -1.799 -3.878 1.00 0.72 C ATOM 339 OH TYR A 802 16.511 -2.501 -4.089 1.00 0.87 O ATOM 0 H TYR A 802 9.359 1.654 -3.768 1.00 0.24 H new ATOM 0 HA TYR A 802 12.167 1.917 -4.673 1.00 0.28 H new ATOM 0 HB2 TYR A 802 11.807 1.024 -2.365 1.00 0.31 H new ATOM 0 HB3 TYR A 802 10.887 -0.302 -3.047 1.00 0.31 H new ATOM 0 HD1 TYR A 802 14.260 1.187 -2.775 1.00 0.53 H new ATOM 0 HD2 TYR A 802 12.013 -2.138 -4.216 1.00 0.53 H new ATOM 0 HE1 TYR A 802 16.343 -0.064 -3.133 1.00 0.67 H new ATOM 0 HE2 TYR A 802 14.097 -3.385 -4.578 1.00 0.67 H new ATOM 0 HH TYR A 802 17.188 -2.213 -3.441 1.00 0.87 H new ATOM 349 N CYS A 803 9.759 -0.094 -5.705 1.00 0.28 N ATOM 350 CA CYS A 803 9.337 -0.984 -6.780 1.00 0.26 C ATOM 351 C CYS A 803 8.247 -0.365 -7.655 1.00 0.22 C ATOM 352 O CYS A 803 8.197 -0.612 -8.861 1.00 0.25 O ATOM 353 CB CYS A 803 8.866 -2.314 -6.192 1.00 0.29 C ATOM 354 SG CYS A 803 7.671 -2.137 -4.836 1.00 0.29 S ATOM 0 H CYS A 803 9.039 0.096 -5.008 1.00 0.28 H new ATOM 0 HA CYS A 803 10.198 -1.155 -7.427 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.415 -2.911 -6.985 1.00 0.29 H new ATOM 0 HB3 CYS A 803 9.733 -2.867 -5.830 1.00 0.29 H new ATOM 359 N GLY A 804 7.383 0.443 -7.063 1.00 0.22 N ATOM 360 CA GLY A 804 6.344 1.090 -7.830 1.00 0.24 C ATOM 361 C GLY A 804 5.047 0.332 -7.752 1.00 0.23 C ATOM 362 O GLY A 804 4.164 0.504 -8.592 1.00 0.27 O ATOM 0 H GLY A 804 7.383 0.662 -6.067 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.196 2.105 -7.461 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.656 1.172 -8.871 1.00 0.24 H new ATOM 366 N LYS A 805 4.924 -0.504 -6.734 1.00 0.22 N ATOM 367 CA LYS A 805 3.751 -1.344 -6.592 1.00 0.26 C ATOM 368 C LYS A 805 2.651 -0.566 -5.890 1.00 0.20 C ATOM 369 O LYS A 805 2.896 0.049 -4.849 1.00 0.21 O ATOM 370 CB LYS A 805 4.091 -2.592 -5.788 1.00 0.39 C ATOM 371 CG LYS A 805 3.353 -3.832 -6.258 1.00 0.96 C ATOM 372 CD LYS A 805 3.740 -5.056 -5.443 1.00 1.57 C ATOM 373 CE LYS A 805 5.191 -5.450 -5.677 1.00 2.01 C ATOM 374 NZ LYS A 805 5.420 -5.972 -7.053 1.00 2.31 N ATOM 0 H LYS A 805 5.620 -0.617 -5.997 1.00 0.22 H new ATOM 0 HA LYS A 805 3.409 -1.646 -7.582 1.00 0.26 H new ATOM 0 HB2 LYS A 805 5.164 -2.773 -5.848 1.00 0.39 H new ATOM 0 HB3 LYS A 805 3.856 -2.414 -4.739 1.00 0.39 H new ATOM 0 HG2 LYS A 805 2.278 -3.668 -6.181 1.00 0.96 H new ATOM 0 HG3 LYS A 805 3.573 -4.010 -7.310 1.00 0.96 H new ATOM 0 HD2 LYS A 805 3.584 -4.852 -4.384 1.00 1.57 H new ATOM 0 HD3 LYS A 805 3.089 -5.890 -5.706 1.00 1.57 H new ATOM 0 HE2 LYS A 805 5.832 -4.585 -5.508 1.00 2.01 H new ATOM 0 HE3 LYS A 805 5.481 -6.209 -4.950 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 6.373 -6.383 -7.114 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 4.713 -6.704 -7.269 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 5.334 -5.194 -7.738 1.00 2.31 H new ATOM 388 N TYR A 806 1.448 -0.610 -6.431 1.00 0.18 N ATOM 389 CA TYR A 806 0.341 0.141 -5.862 1.00 0.18 C ATOM 390 C TYR A 806 -0.318 -0.652 -4.756 1.00 0.21 C ATOM 391 O TYR A 806 -0.633 -1.834 -4.911 1.00 0.26 O ATOM 392 CB TYR A 806 -0.699 0.524 -6.917 1.00 0.23 C ATOM 393 CG TYR A 806 -0.317 1.727 -7.745 1.00 0.34 C ATOM 394 CD1 TYR A 806 -0.365 3.001 -7.198 1.00 0.49 C ATOM 395 CD2 TYR A 806 0.079 1.594 -9.069 1.00 0.50 C ATOM 396 CE1 TYR A 806 -0.023 4.110 -7.943 1.00 0.66 C ATOM 397 CE2 TYR A 806 0.424 2.701 -9.823 1.00 0.69 C ATOM 398 CZ TYR A 806 0.367 3.956 -9.256 1.00 0.72 C ATOM 399 OH TYR A 806 0.717 5.063 -9.995 1.00 0.93 O ATOM 0 H TYR A 806 1.211 -1.155 -7.260 1.00 0.18 H new ATOM 0 HA TYR A 806 0.754 1.064 -5.454 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -0.858 -0.326 -7.581 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.649 0.724 -6.421 1.00 0.23 H new ATOM 0 HD1 TYR A 806 -0.675 3.126 -6.171 1.00 0.49 H new ATOM 0 HD2 TYR A 806 0.118 0.612 -9.517 1.00 0.50 H new ATOM 0 HE1 TYR A 806 -0.061 5.094 -7.500 1.00 0.66 H new ATOM 0 HE2 TYR A 806 0.736 2.583 -10.850 1.00 0.69 H new ATOM 0 HH TYR A 806 0.969 4.786 -10.901 1.00 0.93 H new ATOM 409 N ALA A 807 -0.510 0.019 -3.639 1.00 0.22 N ATOM 410 CA ALA A 807 -1.074 -0.598 -2.461 1.00 0.26 C ATOM 411 C ALA A 807 -1.796 0.447 -1.635 1.00 0.24 C ATOM 412 O ALA A 807 -1.481 1.637 -1.716 1.00 0.24 O ATOM 413 CB ALA A 807 0.032 -1.255 -1.645 1.00 0.31 C ATOM 0 H ALA A 807 -0.279 1.006 -3.524 1.00 0.22 H new ATOM 0 HA ALA A 807 -1.790 -1.365 -2.758 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -0.398 -1.719 -0.757 1.00 0.31 H new ATOM 0 HB2 ALA A 807 0.527 -2.016 -2.249 1.00 0.31 H new ATOM 0 HB3 ALA A 807 0.759 -0.501 -1.344 1.00 0.31 H new ATOM 419 N PRO A 808 -2.800 0.026 -0.858 1.00 0.25 N ATOM 420 CA PRO A 808 -3.541 0.929 0.009 1.00 0.24 C ATOM 421 C PRO A 808 -2.640 1.501 1.090 1.00 0.22 C ATOM 422 O PRO A 808 -1.903 0.764 1.748 1.00 0.24 O ATOM 423 CB PRO A 808 -4.632 0.050 0.625 1.00 0.28 C ATOM 424 CG PRO A 808 -4.674 -1.184 -0.212 1.00 0.57 C ATOM 425 CD PRO A 808 -3.290 -1.357 -0.763 1.00 0.32 C ATOM 0 HA PRO A 808 -3.948 1.783 -0.532 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.403 -0.189 1.664 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.595 0.560 0.620 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -4.968 -2.049 0.383 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -5.404 -1.086 -1.015 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -2.666 -1.963 -0.106 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -3.301 -1.850 -1.735 1.00 0.32 H new ATOM 433 N ALA A 809 -2.680 2.827 1.215 1.00 0.22 N ATOM 434 CA ALA A 809 -1.891 3.578 2.204 1.00 0.24 C ATOM 435 C ALA A 809 -1.826 2.915 3.590 1.00 0.24 C ATOM 436 O ALA A 809 -0.880 3.141 4.345 1.00 0.29 O ATOM 437 CB ALA A 809 -2.452 4.985 2.337 1.00 0.28 C ATOM 0 H ALA A 809 -3.266 3.421 0.628 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.868 3.597 1.829 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.868 5.542 3.070 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -2.401 5.490 1.372 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -3.490 4.933 2.665 1.00 0.28 H new ATOM 443 N GLU A 810 -2.835 2.117 3.923 1.00 0.23 N ATOM 444 CA GLU A 810 -2.886 1.416 5.203 1.00 0.25 C ATOM 445 C GLU A 810 -1.725 0.433 5.389 1.00 0.26 C ATOM 446 O GLU A 810 -1.345 0.129 6.519 1.00 0.34 O ATOM 447 CB GLU A 810 -4.222 0.692 5.357 1.00 0.31 C ATOM 448 CG GLU A 810 -5.344 1.607 5.816 1.00 1.25 C ATOM 449 CD GLU A 810 -5.060 2.211 7.175 1.00 2.13 C ATOM 450 OE1 GLU A 810 -4.424 3.284 7.239 1.00 2.64 O ATOM 451 OE2 GLU A 810 -5.447 1.599 8.193 1.00 2.86 O ATOM 0 H GLU A 810 -3.636 1.938 3.318 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.788 2.172 5.982 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -4.496 0.240 4.404 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -4.108 -0.121 6.074 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -5.483 2.405 5.086 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -6.277 1.045 5.856 1.00 1.25 H new ATOM 458 N GLN A 811 -1.156 -0.059 4.292 1.00 0.30 N ATOM 459 CA GLN A 811 -0.088 -1.046 4.372 1.00 0.39 C ATOM 460 C GLN A 811 1.250 -0.349 4.605 1.00 0.40 C ATOM 461 O GLN A 811 2.277 -0.988 4.828 1.00 0.54 O ATOM 462 CB GLN A 811 -0.034 -1.874 3.087 1.00 0.55 C ATOM 463 CG GLN A 811 0.889 -3.084 3.180 1.00 0.79 C ATOM 464 CD GLN A 811 1.242 -3.694 1.831 1.00 0.76 C ATOM 465 OE1 GLN A 811 1.388 -4.911 1.715 1.00 1.28 O ATOM 466 NE2 GLN A 811 1.447 -2.863 0.816 1.00 0.80 N ATOM 0 H GLN A 811 -1.416 0.209 3.343 1.00 0.30 H new ATOM 0 HA GLN A 811 -0.289 -1.715 5.209 1.00 0.39 H new ATOM 0 HB2 GLN A 811 -1.040 -2.213 2.840 1.00 0.55 H new ATOM 0 HB3 GLN A 811 0.298 -1.237 2.267 1.00 0.55 H new ATOM 0 HG2 GLN A 811 1.808 -2.790 3.687 1.00 0.79 H new ATOM 0 HG3 GLN A 811 0.414 -3.845 3.799 1.00 0.79 H new ATOM 0 HE21 GLN A 811 1.317 -1.859 0.944 1.00 0.80 H new ATOM 0 HE22 GLN A 811 1.734 -3.228 -0.092 1.00 0.80 H new ATOM 475 N PHE A 812 1.215 0.973 4.603 1.00 0.41 N ATOM 476 CA PHE A 812 2.432 1.763 4.629 1.00 0.45 C ATOM 477 C PHE A 812 2.754 2.173 6.060 1.00 0.50 C ATOM 478 O PHE A 812 2.991 3.346 6.358 1.00 0.50 O ATOM 479 CB PHE A 812 2.310 2.971 3.699 1.00 0.43 C ATOM 480 CG PHE A 812 2.354 2.594 2.243 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.335 1.852 1.671 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.428 2.972 1.453 1.00 0.53 C ATOM 483 CE1 PHE A 812 1.386 1.489 0.342 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.484 2.613 0.122 1.00 0.54 C ATOM 485 CZ PHE A 812 2.463 1.872 -0.434 1.00 0.46 C ATOM 0 H PHE A 812 0.355 1.521 4.584 1.00 0.41 H new ATOM 0 HA PHE A 812 3.262 1.159 4.261 1.00 0.45 H new ATOM 0 HB2 PHE A 812 1.375 3.490 3.907 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.118 3.671 3.913 1.00 0.43 H new ATOM 0 HD1 PHE A 812 0.490 1.554 2.273 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.230 3.554 1.884 1.00 0.53 H new ATOM 0 HE1 PHE A 812 0.586 0.907 -0.091 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.327 2.912 -0.484 1.00 0.54 H new ATOM 0 HZ PHE A 812 2.505 1.591 -1.476 1.00 0.46 H new ATOM 495 N ARG A 813 2.726 1.189 6.945 1.00 0.61 N ATOM 496 CA ARG A 813 3.105 1.379 8.334 1.00 0.70 C ATOM 497 C ARG A 813 4.623 1.357 8.436 1.00 0.61 C ATOM 498 O ARG A 813 5.282 0.554 7.775 1.00 1.07 O ATOM 499 CB ARG A 813 2.508 0.275 9.210 1.00 0.98 C ATOM 500 CG ARG A 813 0.989 0.162 9.143 1.00 1.09 C ATOM 501 CD ARG A 813 0.279 1.397 9.687 1.00 1.43 C ATOM 502 NE ARG A 813 -0.005 2.391 8.647 1.00 2.25 N ATOM 503 CZ ARG A 813 -1.241 2.782 8.314 1.00 3.06 C ATOM 504 NH1 ARG A 813 -2.298 2.272 8.937 1.00 3.30 N ATOM 505 NH2 ARG A 813 -1.426 3.689 7.364 1.00 4.06 N ATOM 0 H ARG A 813 2.440 0.236 6.719 1.00 0.61 H new ATOM 0 HA ARG A 813 2.722 2.337 8.685 1.00 0.70 H new ATOM 0 HB2 ARG A 813 2.943 -0.680 8.915 1.00 0.98 H new ATOM 0 HB3 ARG A 813 2.801 0.453 10.245 1.00 0.98 H new ATOM 0 HG2 ARG A 813 0.687 0.001 8.108 1.00 1.09 H new ATOM 0 HG3 ARG A 813 0.669 -0.714 9.708 1.00 1.09 H new ATOM 0 HD2 ARG A 813 -0.655 1.095 10.160 1.00 1.43 H new ATOM 0 HD3 ARG A 813 0.895 1.854 10.462 1.00 1.43 H new ATOM 0 HE ARG A 813 0.783 2.807 8.150 1.00 2.25 H new ATOM 0 HH11 ARG A 813 -2.170 1.578 9.674 1.00 3.30 H new ATOM 0 HH12 ARG A 813 -3.237 2.574 8.679 1.00 3.30 H new ATOM 0 HH21 ARG A 813 -0.623 4.093 6.882 1.00 4.06 H new ATOM 0 HH22 ARG A 813 -2.371 3.982 7.116 1.00 4.06 H new ATOM 519 N GLY A 814 5.174 2.236 9.253 1.00 1.42 N ATOM 520 CA GLY A 814 6.611 2.379 9.331 1.00 1.49 C ATOM 521 C GLY A 814 7.095 3.514 8.458 1.00 1.28 C ATOM 522 O GLY A 814 7.783 4.424 8.927 1.00 2.06 O ATOM 0 H GLY A 814 4.649 2.858 9.868 1.00 1.42 H new ATOM 0 HA2 GLY A 814 6.906 2.561 10.365 1.00 1.49 H new ATOM 0 HA3 GLY A 814 7.089 1.449 9.022 1.00 1.49 H new ATOM 526 N SER A 815 6.714 3.474 7.188 1.00 0.54 N ATOM 527 CA SER A 815 7.069 4.527 6.252 1.00 0.73 C ATOM 528 C SER A 815 6.108 4.543 5.068 1.00 0.74 C ATOM 529 O SER A 815 5.830 3.506 4.471 1.00 1.58 O ATOM 530 CB SER A 815 8.510 4.340 5.763 1.00 1.16 C ATOM 531 OG SER A 815 8.686 3.080 5.134 1.00 1.93 O ATOM 0 H SER A 815 6.158 2.721 6.784 1.00 0.54 H new ATOM 0 HA SER A 815 6.994 5.484 6.768 1.00 0.73 H new ATOM 0 HB2 SER A 815 8.764 5.136 5.063 1.00 1.16 H new ATOM 0 HB3 SER A 815 9.196 4.426 6.606 1.00 1.16 H new ATOM 0 HG SER A 815 9.614 2.992 4.832 1.00 1.93 H new ATOM 537 N LYS A 816 5.611 5.730 4.737 1.00 0.63 N ATOM 538 CA LYS A 816 4.721 5.923 3.594 1.00 0.54 C ATOM 539 C LYS A 816 5.525 5.923 2.288 1.00 0.54 C ATOM 540 O LYS A 816 5.033 6.326 1.237 1.00 0.77 O ATOM 541 CB LYS A 816 3.984 7.255 3.749 1.00 0.68 C ATOM 542 CG LYS A 816 2.528 7.216 3.326 1.00 0.87 C ATOM 543 CD LYS A 816 1.715 6.311 4.236 1.00 1.16 C ATOM 544 CE LYS A 816 0.229 6.448 3.977 1.00 1.24 C ATOM 545 NZ LYS A 816 -0.273 7.804 4.322 1.00 1.66 N ATOM 0 H LYS A 816 5.813 6.587 5.253 1.00 0.63 H new ATOM 0 HA LYS A 816 4.000 5.106 3.559 1.00 0.54 H new ATOM 0 HB2 LYS A 816 4.039 7.568 4.792 1.00 0.68 H new ATOM 0 HB3 LYS A 816 4.501 8.013 3.161 1.00 0.68 H new ATOM 0 HG2 LYS A 816 2.114 8.224 3.347 1.00 0.87 H new ATOM 0 HG3 LYS A 816 2.455 6.862 2.298 1.00 0.87 H new ATOM 0 HD2 LYS A 816 2.017 5.275 4.084 1.00 1.16 H new ATOM 0 HD3 LYS A 816 1.927 6.555 5.277 1.00 1.16 H new ATOM 0 HE2 LYS A 816 0.023 6.242 2.927 1.00 1.24 H new ATOM 0 HE3 LYS A 816 -0.311 5.702 4.560 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 -1.309 7.779 4.409 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 0.143 8.109 5.225 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 -0.005 8.474 3.573 1.00 1.66 H new ATOM 559 N ARG A 817 6.769 5.480 2.383 1.00 0.44 N ATOM 560 CA ARG A 817 7.718 5.493 1.283 1.00 0.44 C ATOM 561 C ARG A 817 7.727 4.154 0.573 1.00 0.33 C ATOM 562 O ARG A 817 7.853 4.087 -0.651 1.00 0.34 O ATOM 563 CB ARG A 817 9.117 5.779 1.835 1.00 0.52 C ATOM 564 CG ARG A 817 9.196 7.069 2.633 1.00 0.74 C ATOM 565 CD ARG A 817 10.623 7.387 3.045 1.00 1.10 C ATOM 566 NE ARG A 817 11.461 7.720 1.895 1.00 1.63 N ATOM 567 CZ ARG A 817 12.370 8.695 1.894 1.00 2.30 C ATOM 568 NH1 ARG A 817 12.568 9.432 2.979 1.00 2.59 N ATOM 569 NH2 ARG A 817 13.085 8.927 0.802 1.00 3.20 N ATOM 0 H ARG A 817 7.154 5.094 3.245 1.00 0.44 H new ATOM 0 HA ARG A 817 7.426 6.266 0.572 1.00 0.44 H new ATOM 0 HB2 ARG A 817 9.427 4.948 2.469 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.824 5.828 1.007 1.00 0.52 H new ATOM 0 HG2 ARG A 817 8.797 7.890 2.038 1.00 0.74 H new ATOM 0 HG3 ARG A 817 8.570 6.986 3.522 1.00 0.74 H new ATOM 0 HD2 ARG A 817 10.621 8.221 3.746 1.00 1.10 H new ATOM 0 HD3 ARG A 817 11.049 6.531 3.569 1.00 1.10 H new ATOM 0 HE ARG A 817 11.343 7.174 1.042 1.00 1.63 H new ATOM 0 HH11 ARG A 817 12.023 9.255 3.823 1.00 2.59 H new ATOM 0 HH12 ARG A 817 13.266 10.176 2.970 1.00 2.59 H new ATOM 0 HH21 ARG A 817 12.939 8.360 -0.033 1.00 3.20 H new ATOM 0 HH22 ARG A 817 13.782 9.672 0.797 1.00 3.20 H new ATOM 583 N PHE A 818 7.587 3.086 1.342 1.00 0.28 N ATOM 584 CA PHE A 818 7.653 1.757 0.803 1.00 0.27 C ATOM 585 C PHE A 818 6.455 0.965 1.272 1.00 0.33 C ATOM 586 O PHE A 818 5.755 1.375 2.197 1.00 0.52 O ATOM 587 CB PHE A 818 8.939 1.071 1.274 1.00 0.25 C ATOM 588 CG PHE A 818 10.176 1.873 0.990 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.641 2.019 -0.307 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.861 2.499 2.019 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.770 2.770 -0.570 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.988 3.253 1.761 1.00 0.44 C ATOM 593 CZ PHE A 818 12.442 3.390 0.464 1.00 0.40 C ATOM 0 H PHE A 818 7.426 3.126 2.348 1.00 0.28 H new ATOM 0 HA PHE A 818 7.652 1.808 -0.286 1.00 0.27 H new ATOM 0 HB2 PHE A 818 8.872 0.886 2.346 1.00 0.25 H new ATOM 0 HB3 PHE A 818 9.024 0.100 0.787 1.00 0.25 H new ATOM 0 HD1 PHE A 818 10.115 1.541 -1.120 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.509 2.396 3.035 1.00 0.36 H new ATOM 0 HE1 PHE A 818 12.127 2.872 -1.584 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.514 3.735 2.572 1.00 0.44 H new ATOM 0 HZ PHE A 818 13.322 3.982 0.259 1.00 0.40 H new ATOM 603 N CYS A 819 6.221 -0.151 0.627 1.00 0.27 N ATOM 604 CA CYS A 819 5.281 -1.134 1.106 1.00 0.31 C ATOM 605 C CYS A 819 5.848 -1.763 2.392 1.00 0.50 C ATOM 606 O CYS A 819 6.681 -1.149 3.050 1.00 1.36 O ATOM 607 CB CYS A 819 4.952 -2.129 -0.018 1.00 0.45 C ATOM 608 SG CYS A 819 6.355 -2.530 -1.090 1.00 0.47 S ATOM 0 H CYS A 819 6.679 -0.404 -0.249 1.00 0.27 H new ATOM 0 HA CYS A 819 4.323 -0.689 1.377 1.00 0.31 H new ATOM 0 HB2 CYS A 819 4.574 -3.050 0.426 1.00 0.45 H new ATOM 0 HB3 CYS A 819 4.149 -1.717 -0.629 1.00 0.45 H new ATOM 613 N SER A 820 5.404 -2.955 2.754 1.00 0.53 N ATOM 614 CA SER A 820 5.537 -3.449 4.119 1.00 0.40 C ATOM 615 C SER A 820 7.001 -3.746 4.522 1.00 0.43 C ATOM 616 O SER A 820 7.880 -2.892 4.399 1.00 0.53 O ATOM 617 CB SER A 820 4.653 -4.684 4.241 1.00 0.61 C ATOM 618 OG SER A 820 4.897 -5.579 3.165 1.00 1.18 O ATOM 0 H SER A 820 4.944 -3.605 2.117 1.00 0.53 H new ATOM 0 HA SER A 820 5.216 -2.674 4.815 1.00 0.40 H new ATOM 0 HB2 SER A 820 4.847 -5.185 5.189 1.00 0.61 H new ATOM 0 HB3 SER A 820 3.604 -4.388 4.245 1.00 0.61 H new ATOM 0 HG SER A 820 4.323 -6.368 3.259 1.00 1.18 H new ATOM 624 N MET A 821 7.291 -4.945 4.992 1.00 0.44 N ATOM 625 CA MET A 821 8.574 -5.182 5.639 1.00 0.45 C ATOM 626 C MET A 821 9.668 -5.435 4.628 1.00 0.37 C ATOM 627 O MET A 821 10.646 -4.693 4.575 1.00 0.33 O ATOM 628 CB MET A 821 8.486 -6.361 6.603 1.00 0.61 C ATOM 629 CG MET A 821 7.958 -5.981 7.975 1.00 0.98 C ATOM 630 SD MET A 821 9.256 -5.480 9.133 1.00 1.57 S ATOM 631 CE MET A 821 9.786 -3.908 8.448 1.00 2.10 C ATOM 0 H MET A 821 6.673 -5.755 4.942 1.00 0.44 H new ATOM 0 HA MET A 821 8.823 -4.280 6.198 1.00 0.45 H new ATOM 0 HB2 MET A 821 7.839 -7.125 6.172 1.00 0.61 H new ATOM 0 HB3 MET A 821 9.475 -6.805 6.713 1.00 0.61 H new ATOM 0 HG2 MET A 821 7.243 -5.165 7.868 1.00 0.98 H new ATOM 0 HG3 MET A 821 7.415 -6.828 8.394 1.00 0.98 H new ATOM 0 HE1 MET A 821 10.332 -3.346 9.206 1.00 2.10 H new ATOM 0 HE2 MET A 821 10.435 -4.085 7.590 1.00 2.10 H new ATOM 0 HE3 MET A 821 8.914 -3.337 8.131 1.00 2.10 H new ATOM 641 N THR A 822 9.480 -6.462 3.817 1.00 0.41 N ATOM 642 CA THR A 822 10.461 -6.863 2.817 1.00 0.41 C ATOM 643 C THR A 822 11.010 -5.669 2.033 1.00 0.35 C ATOM 644 O THR A 822 12.224 -5.520 1.899 1.00 0.37 O ATOM 645 CB THR A 822 9.836 -7.867 1.831 1.00 0.53 C ATOM 646 OG1 THR A 822 9.250 -8.960 2.551 1.00 0.73 O ATOM 647 CG2 THR A 822 10.874 -8.400 0.854 1.00 0.77 C ATOM 0 H THR A 822 8.642 -7.044 3.832 1.00 0.41 H new ATOM 0 HA THR A 822 11.289 -7.327 3.353 1.00 0.41 H new ATOM 0 HB THR A 822 9.066 -7.345 1.263 1.00 0.53 H new ATOM 0 HG1 THR A 822 8.853 -9.594 1.918 1.00 0.73 H new ATOM 0 HG21 THR A 822 10.402 -9.106 0.171 1.00 0.77 H new ATOM 0 HG22 THR A 822 11.297 -7.572 0.285 1.00 0.77 H new ATOM 0 HG23 THR A 822 11.668 -8.904 1.405 1.00 0.77 H new ATOM 655 N CYS A 823 10.134 -4.813 1.531 1.00 0.33 N ATOM 656 CA CYS A 823 10.573 -3.734 0.665 1.00 0.30 C ATOM 657 C CYS A 823 11.296 -2.635 1.436 1.00 0.25 C ATOM 658 O CYS A 823 12.350 -2.167 1.001 1.00 0.30 O ATOM 659 CB CYS A 823 9.419 -3.157 -0.126 1.00 0.31 C ATOM 660 SG CYS A 823 9.956 -2.286 -1.613 1.00 0.62 S ATOM 0 H CYS A 823 9.130 -4.844 1.706 1.00 0.33 H new ATOM 0 HA CYS A 823 11.287 -4.167 -0.035 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.739 -3.961 -0.407 1.00 0.31 H new ATOM 0 HB3 CYS A 823 8.857 -2.471 0.508 1.00 0.31 H new ATOM 665 N ALA A 824 10.740 -2.207 2.572 1.00 0.21 N ATOM 666 CA ALA A 824 11.419 -1.238 3.410 1.00 0.23 C ATOM 667 C ALA A 824 12.792 -1.769 3.822 1.00 0.26 C ATOM 668 O ALA A 824 13.764 -1.011 3.888 1.00 0.32 O ATOM 669 CB ALA A 824 10.574 -0.902 4.628 1.00 0.26 C ATOM 0 H ALA A 824 9.833 -2.516 2.922 1.00 0.21 H new ATOM 0 HA ALA A 824 11.565 -0.320 2.841 1.00 0.23 H new ATOM 0 HB1 ALA A 824 11.099 -0.173 5.245 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.621 -0.484 4.305 1.00 0.26 H new ATOM 0 HB3 ALA A 824 10.395 -1.807 5.208 1.00 0.26 H new ATOM 675 N LYS A 825 12.875 -3.079 4.096 1.00 0.26 N ATOM 676 CA LYS A 825 14.161 -3.709 4.394 1.00 0.38 C ATOM 677 C LYS A 825 15.088 -3.661 3.181 1.00 0.41 C ATOM 678 O LYS A 825 16.303 -3.496 3.305 1.00 0.49 O ATOM 679 CB LYS A 825 13.974 -5.175 4.808 1.00 0.49 C ATOM 680 CG LYS A 825 13.088 -5.380 6.030 1.00 1.13 C ATOM 681 CD LYS A 825 13.428 -4.420 7.156 1.00 1.92 C ATOM 682 CE LYS A 825 14.871 -4.569 7.617 1.00 2.14 C ATOM 683 NZ LYS A 825 15.157 -5.926 8.153 1.00 2.60 N ATOM 0 H LYS A 825 12.076 -3.712 4.117 1.00 0.26 H new ATOM 0 HA LYS A 825 14.607 -3.151 5.218 1.00 0.38 H new ATOM 0 HB2 LYS A 825 13.546 -5.724 3.969 1.00 0.49 H new ATOM 0 HB3 LYS A 825 14.953 -5.610 5.008 1.00 0.49 H new ATOM 0 HG2 LYS A 825 12.044 -5.248 5.745 1.00 1.13 H new ATOM 0 HG3 LYS A 825 13.194 -6.405 6.385 1.00 1.13 H new ATOM 0 HD2 LYS A 825 13.258 -3.396 6.823 1.00 1.92 H new ATOM 0 HD3 LYS A 825 12.758 -4.597 7.998 1.00 1.92 H new ATOM 0 HE2 LYS A 825 15.540 -4.363 6.781 1.00 2.14 H new ATOM 0 HE3 LYS A 825 15.083 -3.826 8.386 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 16.107 -5.939 8.577 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 14.451 -6.169 8.877 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 15.114 -6.621 7.380 1.00 2.60 H new ATOM 697 N ARG A 826 14.480 -3.816 2.007 1.00 0.39 N ATOM 698 CA ARG A 826 15.197 -3.919 0.741 1.00 0.51 C ATOM 699 C ARG A 826 15.859 -2.600 0.365 1.00 0.52 C ATOM 700 O ARG A 826 16.839 -2.579 -0.379 1.00 0.65 O ATOM 701 CB ARG A 826 14.223 -4.347 -0.365 1.00 0.61 C ATOM 702 CG ARG A 826 14.873 -4.527 -1.730 1.00 0.77 C ATOM 703 CD ARG A 826 15.948 -5.600 -1.709 1.00 1.19 C ATOM 704 NE ARG A 826 16.689 -5.661 -2.970 1.00 1.87 N ATOM 705 CZ ARG A 826 17.403 -6.717 -3.365 1.00 2.68 C ATOM 706 NH1 ARG A 826 17.479 -7.798 -2.600 1.00 3.04 N ATOM 707 NH2 ARG A 826 18.062 -6.683 -4.517 1.00 3.53 N ATOM 0 H ARG A 826 13.466 -3.874 1.908 1.00 0.39 H new ATOM 0 HA ARG A 826 15.983 -4.666 0.854 1.00 0.51 H new ATOM 0 HB2 ARG A 826 13.749 -5.284 -0.074 1.00 0.61 H new ATOM 0 HB3 ARG A 826 13.432 -3.601 -0.447 1.00 0.61 H new ATOM 0 HG2 ARG A 826 14.111 -4.791 -2.463 1.00 0.77 H new ATOM 0 HG3 ARG A 826 15.310 -3.582 -2.051 1.00 0.77 H new ATOM 0 HD2 ARG A 826 16.641 -5.403 -0.891 1.00 1.19 H new ATOM 0 HD3 ARG A 826 15.489 -6.569 -1.511 1.00 1.19 H new ATOM 0 HE ARG A 826 16.658 -4.847 -3.584 1.00 1.87 H new ATOM 0 HH11 ARG A 826 16.990 -7.825 -1.705 1.00 3.04 H new ATOM 0 HH12 ARG A 826 18.026 -8.602 -2.907 1.00 3.04 H new ATOM 0 HH21 ARG A 826 18.023 -5.849 -5.102 1.00 3.53 H new ATOM 0 HH22 ARG A 826 18.607 -7.491 -4.817 1.00 3.53 H new ATOM 721 N TYR A 827 15.322 -1.498 0.881 1.00 0.40 N ATOM 722 CA TYR A 827 15.919 -0.187 0.664 1.00 0.45 C ATOM 723 C TYR A 827 17.369 -0.173 1.143 1.00 0.77 C ATOM 724 O TYR A 827 18.208 0.563 0.619 1.00 1.15 O ATOM 725 CB TYR A 827 15.120 0.876 1.423 1.00 0.43 C ATOM 726 CG TYR A 827 15.711 2.269 1.320 1.00 0.66 C ATOM 727 CD1 TYR A 827 15.711 2.957 0.113 1.00 0.86 C ATOM 728 CD2 TYR A 827 16.258 2.895 2.435 1.00 0.87 C ATOM 729 CE1 TYR A 827 16.245 4.228 0.019 1.00 1.12 C ATOM 730 CE2 TYR A 827 16.793 4.165 2.347 1.00 1.13 C ATOM 731 CZ TYR A 827 16.803 4.816 1.124 1.00 1.21 C ATOM 732 OH TYR A 827 17.321 6.089 1.052 1.00 1.49 O ATOM 0 H TYR A 827 14.476 -1.488 1.451 1.00 0.40 H new ATOM 0 HA TYR A 827 15.899 0.032 -0.404 1.00 0.45 H new ATOM 0 HB2 TYR A 827 14.100 0.894 1.040 1.00 0.43 H new ATOM 0 HB3 TYR A 827 15.061 0.592 2.474 1.00 0.43 H new ATOM 0 HD1 TYR A 827 15.287 2.492 -0.765 1.00 0.86 H new ATOM 0 HD2 TYR A 827 16.264 2.380 3.384 1.00 0.87 H new ATOM 0 HE1 TYR A 827 16.223 4.756 -0.923 1.00 1.12 H new ATOM 0 HE2 TYR A 827 17.200 4.647 3.224 1.00 1.13 H new ATOM 0 HH TYR A 827 17.675 6.348 1.928 1.00 1.49 H new ATOM 742 N ASN A 828 17.636 -1.018 2.141 1.00 0.87 N ATOM 743 CA ASN A 828 18.954 -1.144 2.752 1.00 1.25 C ATOM 744 C ASN A 828 19.354 0.160 3.417 1.00 1.95 C ATOM 745 O ASN A 828 18.599 0.615 4.298 1.00 2.50 O ATOM 746 CB ASN A 828 20.002 -1.566 1.720 1.00 1.71 C ATOM 747 CG ASN A 828 19.725 -2.935 1.132 1.00 2.24 C ATOM 748 OD1 ASN A 828 20.034 -3.197 -0.030 1.00 3.10 O ATOM 749 ND2 ASN A 828 19.155 -3.824 1.933 1.00 2.29 N ATOM 750 OXT ASN A 828 20.416 0.718 3.064 1.00 2.75 O ATOM 0 H ASN A 828 16.936 -1.637 2.549 1.00 0.87 H new ATOM 0 HA ASN A 828 18.902 -1.922 3.513 1.00 1.25 H new ATOM 0 HB2 ASN A 828 20.032 -0.830 0.917 1.00 1.71 H new ATOM 0 HB3 ASN A 828 20.986 -1.568 2.188 1.00 1.71 H new ATOM 0 HD21 ASN A 828 18.957 -4.765 1.592 1.00 2.29 H new ATOM 0 HD22 ASN A 828 18.914 -3.567 2.890 1.00 2.29 H new TER 757 ASN A 828 HETATM 758 ZN ZN A 829 8.017 -2.368 -2.602 1.00 0.37 ZN