USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 429 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 SER OG : rot -14:sc= 0.718 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 23:sc= -4.79! USER MOD Single : A 16 LYS NZ :NH3+ -140:sc= -1.13! (180deg=-2.31!) USER MOD Single : A 19 LYS NZ :NH3+ -165:sc= -0.0449 (180deg=-0.298) USER MOD Single : A 21 LYS NZ :NH3+ -105:sc= -2.62! (180deg=-5.5!) USER MOD Single : A 25 TYR OH : rot -130:sc= -0.999! USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 180:sc= -0.973 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS :FLIP no HD1:sc= -0.633 F(o=-1.5,f=-0.63) USER MOD Single : A 49 LYS NZ :NH3+ 156:sc= 1.15 (180deg=0.597) USER MOD Single : A 51 TYR OH : rot -59:sc= 0.00987 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.763 9.387 11.269 1.00 8.06 N ATOM 2 CA GLY A 1 -14.887 10.329 11.529 1.00 7.57 C ATOM 3 C GLY A 1 -15.362 11.025 10.270 1.00 6.85 C ATOM 4 O GLY A 1 -15.581 12.237 10.267 1.00 7.15 O ATOM 0 H1 GLY A 1 -13.474 8.936 12.161 1.00 8.06 H new ATOM 0 H2 GLY A 1 -14.071 8.657 10.596 1.00 8.06 H new ATOM 0 H3 GLY A 1 -12.958 9.909 10.869 1.00 8.06 H new ATOM 0 HA2 GLY A 1 -15.719 9.783 11.975 1.00 7.57 H new ATOM 0 HA3 GLY A 1 -14.570 11.076 12.256 1.00 7.57 H new ATOM 10 N SER A 2 -15.523 10.257 9.197 1.00 6.18 N ATOM 11 CA SER A 2 -15.975 10.805 7.924 1.00 5.72 C ATOM 12 C SER A 2 -16.350 9.689 6.954 1.00 4.72 C ATOM 13 O SER A 2 -15.633 8.698 6.821 1.00 4.80 O ATOM 14 CB SER A 2 -14.885 11.684 7.301 1.00 6.23 C ATOM 15 OG SER A 2 -14.576 12.785 8.136 1.00 6.61 O ATOM 0 H SER A 2 -15.347 9.252 9.184 1.00 6.18 H new ATOM 0 HA SER A 2 -16.859 11.413 8.117 1.00 5.72 H new ATOM 0 HB2 SER A 2 -13.987 11.089 7.132 1.00 6.23 H new ATOM 0 HB3 SER A 2 -15.217 12.044 6.327 1.00 6.23 H new ATOM 0 HG SER A 2 -15.269 12.880 8.822 1.00 6.61 H new ATOM 21 N GLN A 3 -17.479 9.861 6.275 1.00 4.14 N ATOM 22 CA GLN A 3 -17.955 8.877 5.311 1.00 3.35 C ATOM 23 C GLN A 3 -18.957 9.512 4.357 1.00 2.59 C ATOM 24 O GLN A 3 -19.931 10.131 4.788 1.00 2.90 O ATOM 25 CB GLN A 3 -18.608 7.691 6.028 1.00 3.86 C ATOM 26 CG GLN A 3 -17.683 6.970 6.996 1.00 4.58 C ATOM 27 CD GLN A 3 -18.342 5.768 7.641 1.00 5.22 C ATOM 28 OE1 GLN A 3 -19.360 5.894 8.325 1.00 5.66 O ATOM 29 NE2 GLN A 3 -17.767 4.591 7.426 1.00 5.68 N ATOM 0 H GLN A 3 -18.083 10.676 6.376 1.00 4.14 H new ATOM 0 HA GLN A 3 -17.098 8.517 4.742 1.00 3.35 H new ATOM 0 HB2 GLN A 3 -19.483 8.046 6.573 1.00 3.86 H new ATOM 0 HB3 GLN A 3 -18.964 6.980 5.283 1.00 3.86 H new ATOM 0 HG2 GLN A 3 -16.787 6.648 6.466 1.00 4.58 H new ATOM 0 HG3 GLN A 3 -17.362 7.664 7.772 1.00 4.58 H new ATOM 0 HE21 GLN A 3 -16.925 4.532 6.853 1.00 5.68 H new ATOM 0 HE22 GLN A 3 -18.167 3.746 7.833 1.00 5.68 H new ATOM 38 N VAL A 4 -18.716 9.363 3.057 1.00 1.80 N ATOM 39 CA VAL A 4 -19.608 9.931 2.064 1.00 1.52 C ATOM 40 C VAL A 4 -20.712 8.943 1.645 1.00 1.35 C ATOM 41 O VAL A 4 -21.744 8.836 2.309 1.00 1.75 O ATOM 42 CB VAL A 4 -18.822 10.439 0.829 1.00 1.48 C ATOM 43 CG1 VAL A 4 -19.772 10.908 -0.265 1.00 2.08 C ATOM 44 CG2 VAL A 4 -17.885 11.564 1.240 1.00 1.97 C ATOM 0 H VAL A 4 -17.917 8.858 2.674 1.00 1.80 H new ATOM 0 HA VAL A 4 -20.099 10.786 2.530 1.00 1.52 H new ATOM 0 HB VAL A 4 -18.232 9.614 0.429 1.00 1.48 H new ATOM 0 HG11 VAL A 4 -19.196 11.260 -1.121 1.00 2.08 H new ATOM 0 HG12 VAL A 4 -20.410 10.079 -0.573 1.00 2.08 H new ATOM 0 HG13 VAL A 4 -20.391 11.721 0.115 1.00 2.08 H new ATOM 0 HG21 VAL A 4 -17.335 11.917 0.367 1.00 1.97 H new ATOM 0 HG22 VAL A 4 -18.465 12.386 1.660 1.00 1.97 H new ATOM 0 HG23 VAL A 4 -17.182 11.197 1.988 1.00 1.97 H new ATOM 54 N PHE A 5 -20.491 8.256 0.519 1.00 1.32 N ATOM 55 CA PHE A 5 -21.444 7.320 -0.015 1.00 1.88 C ATOM 56 C PHE A 5 -21.706 6.223 1.011 1.00 1.68 C ATOM 57 O PHE A 5 -21.565 6.438 2.215 1.00 1.78 O ATOM 58 CB PHE A 5 -20.902 6.745 -1.327 1.00 2.50 C ATOM 59 CG PHE A 5 -21.971 6.367 -2.312 1.00 2.99 C ATOM 60 CD1 PHE A 5 -22.980 7.260 -2.634 1.00 3.34 C ATOM 61 CD2 PHE A 5 -21.967 5.119 -2.914 1.00 3.37 C ATOM 62 CE1 PHE A 5 -23.965 6.915 -3.539 1.00 4.01 C ATOM 63 CE2 PHE A 5 -22.948 4.769 -3.821 1.00 3.96 C ATOM 64 CZ PHE A 5 -23.950 5.670 -4.133 1.00 4.27 C ATOM 0 H PHE A 5 -19.640 8.345 -0.037 1.00 1.32 H new ATOM 0 HA PHE A 5 -22.391 7.818 -0.225 1.00 1.88 H new ATOM 0 HB2 PHE A 5 -20.240 7.478 -1.788 1.00 2.50 H new ATOM 0 HB3 PHE A 5 -20.298 5.865 -1.105 1.00 2.50 H new ATOM 0 HD1 PHE A 5 -22.997 8.236 -2.173 1.00 3.34 H new ATOM 0 HD2 PHE A 5 -21.188 4.412 -2.671 1.00 3.37 H new ATOM 0 HE1 PHE A 5 -24.747 7.620 -3.781 1.00 4.01 H new ATOM 0 HE2 PHE A 5 -22.933 3.794 -4.286 1.00 3.96 H new ATOM 0 HZ PHE A 5 -24.720 5.399 -4.841 1.00 4.27 H new ATOM 74 N GLU A 6 -22.058 5.041 0.538 1.00 1.60 N ATOM 75 CA GLU A 6 -22.302 3.919 1.412 1.00 1.52 C ATOM 76 C GLU A 6 -21.032 3.087 1.528 1.00 1.24 C ATOM 77 O GLU A 6 -20.689 2.578 2.594 1.00 1.24 O ATOM 78 CB GLU A 6 -23.448 3.106 0.844 1.00 1.66 C ATOM 79 CG GLU A 6 -23.066 2.295 -0.381 1.00 2.10 C ATOM 80 CD GLU A 6 -24.254 1.625 -1.043 1.00 2.44 C ATOM 81 OE1 GLU A 6 -25.388 1.808 -0.550 1.00 2.84 O ATOM 82 OE2 GLU A 6 -24.053 0.918 -2.051 1.00 2.75 O ATOM 0 H GLU A 6 -22.181 4.838 -0.454 1.00 1.60 H new ATOM 0 HA GLU A 6 -22.575 4.257 2.412 1.00 1.52 H new ATOM 0 HB2 GLU A 6 -23.822 2.432 1.615 1.00 1.66 H new ATOM 0 HB3 GLU A 6 -24.266 3.778 0.585 1.00 1.66 H new ATOM 0 HG2 GLU A 6 -22.575 2.947 -1.103 1.00 2.10 H new ATOM 0 HG3 GLU A 6 -22.340 1.534 -0.094 1.00 2.10 H new ATOM 89 N TYR A 7 -20.332 2.990 0.405 1.00 1.11 N ATOM 90 CA TYR A 7 -19.077 2.264 0.314 1.00 0.94 C ATOM 91 C TYR A 7 -19.244 0.758 0.472 1.00 0.89 C ATOM 92 O TYR A 7 -18.717 0.159 1.410 1.00 1.24 O ATOM 93 CB TYR A 7 -18.075 2.804 1.325 1.00 1.04 C ATOM 94 CG TYR A 7 -17.079 3.740 0.691 1.00 0.98 C ATOM 95 CD1 TYR A 7 -16.161 3.274 -0.247 1.00 0.85 C ATOM 96 CD2 TYR A 7 -17.053 5.085 1.023 1.00 1.26 C ATOM 97 CE1 TYR A 7 -15.256 4.124 -0.837 1.00 1.02 C ATOM 98 CE2 TYR A 7 -16.147 5.943 0.438 1.00 1.37 C ATOM 99 CZ TYR A 7 -15.254 5.459 -0.492 1.00 1.27 C ATOM 100 OH TYR A 7 -14.374 6.316 -1.093 1.00 1.49 O ATOM 0 H TYR A 7 -20.624 3.417 -0.474 1.00 1.11 H new ATOM 0 HA TYR A 7 -18.694 2.427 -0.694 1.00 0.94 H new ATOM 0 HB2 TYR A 7 -18.608 3.326 2.119 1.00 1.04 H new ATOM 0 HB3 TYR A 7 -17.545 1.972 1.790 1.00 1.04 H new ATOM 0 HD1 TYR A 7 -16.160 2.228 -0.515 1.00 0.85 H new ATOM 0 HD2 TYR A 7 -17.753 5.467 1.751 1.00 1.26 H new ATOM 0 HE1 TYR A 7 -14.552 3.749 -1.565 1.00 1.02 H new ATOM 0 HE2 TYR A 7 -16.137 6.989 0.707 1.00 1.37 H new ATOM 0 HH TYR A 7 -14.096 5.947 -1.957 1.00 1.49 H new ATOM 110 N ALA A 8 -19.958 0.153 -0.465 1.00 0.77 N ATOM 111 CA ALA A 8 -20.179 -1.278 -0.466 1.00 0.72 C ATOM 112 C ALA A 8 -19.845 -1.814 -1.849 1.00 0.62 C ATOM 113 O ALA A 8 -20.631 -2.553 -2.443 1.00 0.69 O ATOM 114 CB ALA A 8 -21.617 -1.602 -0.091 1.00 0.89 C ATOM 0 H ALA A 8 -20.398 0.643 -1.244 1.00 0.77 H new ATOM 0 HA ALA A 8 -19.537 -1.752 0.276 1.00 0.72 H new ATOM 0 HB1 ALA A 8 -21.760 -2.683 -0.098 1.00 0.89 H new ATOM 0 HB2 ALA A 8 -21.829 -1.214 0.905 1.00 0.89 H new ATOM 0 HB3 ALA A 8 -22.293 -1.142 -0.811 1.00 0.89 H new ATOM 120 N GLU A 9 -18.681 -1.424 -2.372 1.00 0.57 N ATOM 121 CA GLU A 9 -18.276 -1.857 -3.685 1.00 0.59 C ATOM 122 C GLU A 9 -18.071 -3.355 -3.683 1.00 0.51 C ATOM 123 O GLU A 9 -18.346 -4.040 -4.667 1.00 0.56 O ATOM 124 CB GLU A 9 -17.008 -1.151 -4.184 1.00 0.71 C ATOM 125 CG GLU A 9 -16.200 -0.381 -3.153 1.00 0.64 C ATOM 126 CD GLU A 9 -16.860 0.938 -2.784 1.00 0.75 C ATOM 127 OE1 GLU A 9 -16.741 1.898 -3.574 1.00 1.19 O ATOM 128 OE2 GLU A 9 -17.526 0.998 -1.733 1.00 1.28 O ATOM 0 H GLU A 9 -18.015 -0.813 -1.900 1.00 0.57 H new ATOM 0 HA GLU A 9 -19.075 -1.587 -4.375 1.00 0.59 H new ATOM 0 HB2 GLU A 9 -16.357 -1.900 -4.634 1.00 0.71 H new ATOM 0 HB3 GLU A 9 -17.294 -0.459 -4.976 1.00 0.71 H new ATOM 0 HG2 GLU A 9 -16.080 -0.990 -2.257 1.00 0.64 H new ATOM 0 HG3 GLU A 9 -15.201 -0.190 -3.544 1.00 0.64 H new ATOM 135 N VAL A 10 -17.587 -3.848 -2.553 1.00 0.43 N ATOM 136 CA VAL A 10 -17.334 -5.265 -2.366 1.00 0.42 C ATOM 137 C VAL A 10 -16.573 -5.842 -3.543 1.00 0.46 C ATOM 138 O VAL A 10 -16.739 -7.003 -3.910 1.00 0.53 O ATOM 139 CB VAL A 10 -18.655 -5.995 -2.152 1.00 0.52 C ATOM 140 CG1 VAL A 10 -19.461 -6.122 -3.441 1.00 0.94 C ATOM 141 CG2 VAL A 10 -18.434 -7.347 -1.496 1.00 1.06 C ATOM 0 H VAL A 10 -17.359 -3.275 -1.741 1.00 0.43 H new ATOM 0 HA VAL A 10 -16.711 -5.400 -1.482 1.00 0.42 H new ATOM 0 HB VAL A 10 -19.250 -5.387 -1.471 1.00 0.52 H new ATOM 0 HG11 VAL A 10 -20.393 -6.649 -3.237 1.00 0.94 H new ATOM 0 HG12 VAL A 10 -19.684 -5.129 -3.830 1.00 0.94 H new ATOM 0 HG13 VAL A 10 -18.883 -6.679 -4.178 1.00 0.94 H new ATOM 0 HG21 VAL A 10 -19.394 -7.845 -1.356 1.00 1.06 H new ATOM 0 HG22 VAL A 10 -17.797 -7.961 -2.133 1.00 1.06 H new ATOM 0 HG23 VAL A 10 -17.953 -7.207 -0.528 1.00 1.06 H new ATOM 151 N ASP A 11 -15.743 -4.992 -4.112 1.00 0.45 N ATOM 152 CA ASP A 11 -14.904 -5.324 -5.273 1.00 0.53 C ATOM 153 C ASP A 11 -14.445 -4.066 -6.043 1.00 0.54 C ATOM 154 O ASP A 11 -14.123 -4.164 -7.227 1.00 0.68 O ATOM 155 CB ASP A 11 -15.645 -6.247 -6.242 1.00 0.64 C ATOM 156 CG ASP A 11 -15.327 -7.714 -6.022 1.00 1.20 C ATOM 157 OD1 ASP A 11 -14.136 -8.083 -6.111 1.00 1.94 O ATOM 158 OD2 ASP A 11 -16.267 -8.495 -5.765 1.00 1.69 O ATOM 0 H ASP A 11 -15.622 -4.034 -3.785 1.00 0.45 H new ATOM 0 HA ASP A 11 -14.025 -5.831 -4.876 1.00 0.53 H new ATOM 0 HB2 ASP A 11 -16.719 -6.093 -6.133 1.00 0.64 H new ATOM 0 HB3 ASP A 11 -15.386 -5.974 -7.265 1.00 0.64 H new ATOM 163 N GLU A 12 -14.457 -2.884 -5.412 1.00 0.49 N ATOM 164 CA GLU A 12 -14.084 -1.648 -6.115 1.00 0.54 C ATOM 165 C GLU A 12 -13.502 -0.600 -5.168 1.00 0.50 C ATOM 166 O GLU A 12 -13.912 0.559 -5.185 1.00 0.60 O ATOM 167 CB GLU A 12 -15.323 -1.054 -6.741 1.00 0.64 C ATOM 168 CG GLU A 12 -15.059 -0.337 -8.045 1.00 1.27 C ATOM 169 CD GLU A 12 -16.308 0.289 -8.635 1.00 1.74 C ATOM 170 OE1 GLU A 12 -17.386 0.153 -8.020 1.00 2.26 O ATOM 171 OE2 GLU A 12 -16.208 0.917 -9.710 1.00 2.23 O ATOM 0 H GLU A 12 -14.716 -2.757 -4.434 1.00 0.49 H new ATOM 0 HA GLU A 12 -13.330 -1.907 -6.858 1.00 0.54 H new ATOM 0 HB2 GLU A 12 -16.049 -1.848 -6.914 1.00 0.64 H new ATOM 0 HB3 GLU A 12 -15.776 -0.356 -6.037 1.00 0.64 H new ATOM 0 HG2 GLU A 12 -14.311 0.439 -7.883 1.00 1.27 H new ATOM 0 HG3 GLU A 12 -14.637 -1.041 -8.762 1.00 1.27 H new ATOM 178 N ILE A 13 -12.586 -1.041 -4.346 1.00 0.42 N ATOM 179 CA ILE A 13 -11.920 -0.215 -3.327 1.00 0.38 C ATOM 180 C ILE A 13 -12.903 0.608 -2.489 1.00 0.39 C ATOM 181 O ILE A 13 -13.729 1.359 -3.001 1.00 0.52 O ATOM 182 CB ILE A 13 -10.867 0.735 -3.937 1.00 0.48 C ATOM 183 CG1 ILE A 13 -11.519 1.677 -4.952 1.00 1.00 C ATOM 184 CG2 ILE A 13 -9.756 -0.065 -4.596 1.00 0.95 C ATOM 185 CD1 ILE A 13 -10.573 2.714 -5.512 1.00 1.56 C ATOM 0 H ILE A 13 -12.262 -2.008 -4.353 1.00 0.42 H new ATOM 0 HA ILE A 13 -11.421 -0.930 -2.673 1.00 0.38 H new ATOM 0 HB ILE A 13 -10.437 1.336 -3.136 1.00 0.48 H new ATOM 0 HG12 ILE A 13 -11.925 1.087 -5.774 1.00 1.00 H new ATOM 0 HG13 ILE A 13 -12.359 2.183 -4.477 1.00 1.00 H new ATOM 0 HG21 ILE A 13 -9.020 0.617 -5.022 1.00 0.95 H new ATOM 0 HG22 ILE A 13 -9.274 -0.700 -3.852 1.00 0.95 H new ATOM 0 HG23 ILE A 13 -10.175 -0.687 -5.387 1.00 0.95 H new ATOM 0 HD11 ILE A 13 -11.105 3.345 -6.224 1.00 1.56 H new ATOM 0 HD12 ILE A 13 -10.186 3.330 -4.700 1.00 1.56 H new ATOM 0 HD13 ILE A 13 -9.745 2.216 -6.017 1.00 1.56 H new ATOM 197 N VAL A 14 -12.772 0.467 -1.180 1.00 0.33 N ATOM 198 CA VAL A 14 -13.602 1.181 -0.232 1.00 0.37 C ATOM 199 C VAL A 14 -12.745 2.152 0.557 1.00 0.37 C ATOM 200 O VAL A 14 -13.230 3.194 0.997 1.00 0.48 O ATOM 201 CB VAL A 14 -14.349 0.190 0.722 1.00 0.38 C ATOM 202 CG1 VAL A 14 -14.241 0.559 2.206 1.00 0.44 C ATOM 203 CG2 VAL A 14 -15.808 0.070 0.348 1.00 0.51 C ATOM 0 H VAL A 14 -12.084 -0.149 -0.747 1.00 0.33 H new ATOM 0 HA VAL A 14 -14.362 1.740 -0.778 1.00 0.37 H new ATOM 0 HB VAL A 14 -13.845 -0.767 0.588 1.00 0.38 H new ATOM 0 HG11 VAL A 14 -14.783 -0.174 2.804 1.00 0.44 H new ATOM 0 HG12 VAL A 14 -13.193 0.566 2.504 1.00 0.44 H new ATOM 0 HG13 VAL A 14 -14.670 1.548 2.367 1.00 0.44 H new ATOM 0 HG21 VAL A 14 -16.302 -0.625 1.027 1.00 0.51 H new ATOM 0 HG22 VAL A 14 -16.284 1.048 0.420 1.00 0.51 H new ATOM 0 HG23 VAL A 14 -15.892 -0.300 -0.674 1.00 0.51 H new ATOM 213 N GLU A 15 -11.475 1.804 0.771 1.00 0.28 N ATOM 214 CA GLU A 15 -10.630 2.690 1.552 1.00 0.30 C ATOM 215 C GLU A 15 -9.169 2.716 1.109 1.00 0.31 C ATOM 216 O GLU A 15 -8.794 2.129 0.094 1.00 0.56 O ATOM 217 CB GLU A 15 -10.723 2.323 3.031 1.00 0.33 C ATOM 218 CG GLU A 15 -11.765 3.145 3.765 1.00 0.77 C ATOM 219 CD GLU A 15 -11.825 2.825 5.248 1.00 1.01 C ATOM 220 OE1 GLU A 15 -12.092 1.655 5.592 1.00 1.34 O ATOM 221 OE2 GLU A 15 -11.604 3.745 6.063 1.00 1.44 O ATOM 0 H GLU A 15 -11.029 0.953 0.429 1.00 0.28 H new ATOM 0 HA GLU A 15 -11.010 3.697 1.382 1.00 0.30 H new ATOM 0 HB2 GLU A 15 -10.966 1.265 3.126 1.00 0.33 H new ATOM 0 HB3 GLU A 15 -9.751 2.470 3.501 1.00 0.33 H new ATOM 0 HG2 GLU A 15 -11.544 4.204 3.635 1.00 0.77 H new ATOM 0 HG3 GLU A 15 -12.743 2.966 3.319 1.00 0.77 H new ATOM 228 N LYS A 16 -8.354 3.432 1.894 1.00 0.26 N ATOM 229 CA LYS A 16 -6.928 3.585 1.619 1.00 0.29 C ATOM 230 C LYS A 16 -6.219 4.214 2.813 1.00 0.47 C ATOM 231 O LYS A 16 -6.865 4.635 3.771 1.00 0.82 O ATOM 232 CB LYS A 16 -6.723 4.484 0.399 1.00 0.45 C ATOM 233 CG LYS A 16 -6.708 5.991 0.701 1.00 0.89 C ATOM 234 CD LYS A 16 -7.885 6.421 1.555 1.00 1.44 C ATOM 235 CE LYS A 16 -7.595 7.738 2.259 1.00 2.23 C ATOM 236 NZ LYS A 16 -8.696 8.138 3.178 1.00 3.04 N ATOM 0 H LYS A 16 -8.668 3.918 2.734 1.00 0.26 H new ATOM 0 HA LYS A 16 -6.511 2.596 1.427 1.00 0.29 H new ATOM 0 HB2 LYS A 16 -5.781 4.215 -0.079 1.00 0.45 H new ATOM 0 HB3 LYS A 16 -7.515 4.280 -0.321 1.00 0.45 H new ATOM 0 HG2 LYS A 16 -5.780 6.247 1.211 1.00 0.89 H new ATOM 0 HG3 LYS A 16 -6.721 6.547 -0.237 1.00 0.89 H new ATOM 0 HD2 LYS A 16 -8.773 6.526 0.931 1.00 1.44 H new ATOM 0 HD3 LYS A 16 -8.104 5.650 2.294 1.00 1.44 H new ATOM 0 HE2 LYS A 16 -6.667 7.650 2.823 1.00 2.23 H new ATOM 0 HE3 LYS A 16 -7.443 8.520 1.515 1.00 2.23 H new ATOM 0 HZ1 LYS A 16 -8.851 9.164 3.108 1.00 3.04 H new ATOM 0 HZ2 LYS A 16 -9.568 7.637 2.913 1.00 3.04 H new ATOM 0 HZ3 LYS A 16 -8.439 7.892 4.155 1.00 3.04 H new ATOM 250 N ARG A 17 -4.890 4.322 2.737 1.00 0.44 N ATOM 251 CA ARG A 17 -4.129 4.946 3.788 1.00 0.63 C ATOM 252 C ARG A 17 -2.662 4.726 3.506 1.00 1.08 C ATOM 253 O ARG A 17 -2.205 3.588 3.455 1.00 1.89 O ATOM 254 CB ARG A 17 -4.511 4.366 5.151 1.00 1.24 C ATOM 255 CG ARG A 17 -3.541 4.712 6.259 1.00 2.28 C ATOM 256 CD ARG A 17 -3.835 3.897 7.501 1.00 3.13 C ATOM 257 NE ARG A 17 -5.116 4.254 8.103 1.00 3.73 N ATOM 258 CZ ARG A 17 -5.366 5.431 8.666 1.00 4.40 C ATOM 259 NH1 ARG A 17 -4.410 6.347 8.746 1.00 4.67 N ATOM 260 NH2 ARG A 17 -6.567 5.689 9.163 1.00 5.19 N ATOM 0 H ARG A 17 -4.332 3.982 1.954 1.00 0.44 H new ATOM 0 HA ARG A 17 -4.344 6.014 3.817 1.00 0.63 H new ATOM 0 HB2 ARG A 17 -5.502 4.728 5.424 1.00 1.24 H new ATOM 0 HB3 ARG A 17 -4.579 3.281 5.067 1.00 1.24 H new ATOM 0 HG2 ARG A 17 -2.520 4.523 5.927 1.00 2.28 H new ATOM 0 HG3 ARG A 17 -3.610 5.775 6.491 1.00 2.28 H new ATOM 0 HD2 ARG A 17 -3.838 2.837 7.246 1.00 3.13 H new ATOM 0 HD3 ARG A 17 -3.038 4.047 8.230 1.00 3.13 H new ATOM 0 HE ARG A 17 -5.863 3.559 8.091 1.00 3.73 H new ATOM 0 HH11 ARG A 17 -3.481 6.148 8.375 1.00 4.67 H new ATOM 0 HH12 ARG A 17 -4.604 7.250 9.179 1.00 4.67 H new ATOM 0 HH21 ARG A 17 -7.302 4.983 9.114 1.00 5.19 H new ATOM 0 HH22 ARG A 17 -6.757 6.593 9.595 1.00 5.19 H new ATOM 274 N GLY A 18 -1.929 5.803 3.292 1.00 1.31 N ATOM 275 CA GLY A 18 -0.531 5.660 2.983 1.00 2.00 C ATOM 276 C GLY A 18 0.351 5.460 4.193 1.00 2.22 C ATOM 277 O GLY A 18 1.324 6.187 4.392 1.00 2.45 O ATOM 0 H GLY A 18 -2.274 6.762 3.327 1.00 1.31 H new ATOM 0 HA2 GLY A 18 -0.404 4.812 2.310 1.00 2.00 H new ATOM 0 HA3 GLY A 18 -0.196 6.547 2.445 1.00 2.00 H new ATOM 281 N LYS A 19 0.025 4.455 4.987 1.00 2.48 N ATOM 282 CA LYS A 19 0.809 4.132 6.172 1.00 2.97 C ATOM 283 C LYS A 19 2.276 3.959 5.789 1.00 2.66 C ATOM 284 O LYS A 19 2.596 3.774 4.614 1.00 2.54 O ATOM 285 CB LYS A 19 0.279 2.857 6.827 1.00 3.46 C ATOM 286 CG LYS A 19 1.068 2.424 8.051 1.00 4.17 C ATOM 287 CD LYS A 19 0.502 1.150 8.654 1.00 4.98 C ATOM 288 CE LYS A 19 1.306 0.700 9.863 1.00 5.96 C ATOM 289 NZ LYS A 19 2.726 0.424 9.513 1.00 6.54 N ATOM 0 H LYS A 19 -0.779 3.846 4.834 1.00 2.48 H new ATOM 0 HA LYS A 19 0.723 4.950 6.888 1.00 2.97 H new ATOM 0 HB2 LYS A 19 -0.761 3.012 7.113 1.00 3.46 H new ATOM 0 HB3 LYS A 19 0.292 2.051 6.094 1.00 3.46 H new ATOM 0 HG2 LYS A 19 2.111 2.266 7.776 1.00 4.17 H new ATOM 0 HG3 LYS A 19 1.052 3.219 8.796 1.00 4.17 H new ATOM 0 HD2 LYS A 19 -0.535 1.314 8.946 1.00 4.98 H new ATOM 0 HD3 LYS A 19 0.500 0.360 7.903 1.00 4.98 H new ATOM 0 HE2 LYS A 19 1.265 1.470 10.633 1.00 5.96 H new ATOM 0 HE3 LYS A 19 0.855 -0.198 10.285 1.00 5.96 H new ATOM 0 HZ1 LYS A 19 3.175 -0.114 10.282 1.00 6.54 H new ATOM 0 HZ2 LYS A 19 2.765 -0.130 8.634 1.00 6.54 H new ATOM 0 HZ3 LYS A 19 3.231 1.323 9.378 1.00 6.54 H new ATOM 303 N GLY A 20 3.164 4.032 6.774 1.00 2.95 N ATOM 304 CA GLY A 20 4.588 3.892 6.504 1.00 3.08 C ATOM 305 C GLY A 20 4.906 2.783 5.513 1.00 2.93 C ATOM 306 O GLY A 20 5.789 2.932 4.668 1.00 3.38 O ATOM 0 H GLY A 20 2.927 4.185 7.754 1.00 2.95 H new ATOM 0 HA2 GLY A 20 4.972 4.836 6.118 1.00 3.08 H new ATOM 0 HA3 GLY A 20 5.111 3.694 7.440 1.00 3.08 H new ATOM 310 N LYS A 21 4.193 1.665 5.624 1.00 2.71 N ATOM 311 CA LYS A 21 4.415 0.527 4.737 1.00 2.99 C ATOM 312 C LYS A 21 3.090 -0.032 4.223 1.00 2.67 C ATOM 313 O LYS A 21 2.788 -1.204 4.433 1.00 3.19 O ATOM 314 CB LYS A 21 5.199 -0.565 5.467 1.00 3.64 C ATOM 315 CG LYS A 21 5.609 -1.724 4.572 1.00 4.42 C ATOM 316 CD LYS A 21 6.253 -2.858 5.361 1.00 5.23 C ATOM 317 CE LYS A 21 7.552 -2.429 6.028 1.00 5.87 C ATOM 318 NZ LYS A 21 7.321 -1.522 7.186 1.00 6.40 N ATOM 0 H LYS A 21 3.459 1.523 6.317 1.00 2.71 H new ATOM 0 HA LYS A 21 4.995 0.871 3.881 1.00 2.99 H new ATOM 0 HB2 LYS A 21 6.093 -0.125 5.909 1.00 3.64 H new ATOM 0 HB3 LYS A 21 4.593 -0.948 6.288 1.00 3.64 H new ATOM 0 HG2 LYS A 21 4.733 -2.102 4.045 1.00 4.42 H new ATOM 0 HG3 LYS A 21 6.307 -1.367 3.815 1.00 4.42 H new ATOM 0 HD2 LYS A 21 5.556 -3.211 6.121 1.00 5.23 H new ATOM 0 HD3 LYS A 21 6.449 -3.697 4.694 1.00 5.23 H new ATOM 0 HE2 LYS A 21 8.094 -3.313 6.364 1.00 5.87 H new ATOM 0 HE3 LYS A 21 8.185 -1.926 5.296 1.00 5.87 H new ATOM 0 HZ1 LYS A 21 7.566 -0.548 6.918 1.00 6.40 H new ATOM 0 HZ2 LYS A 21 6.320 -1.563 7.465 1.00 6.40 H new ATOM 0 HZ3 LYS A 21 7.915 -1.821 7.985 1.00 6.40 H new ATOM 332 N ASP A 22 2.305 0.814 3.555 1.00 2.05 N ATOM 333 CA ASP A 22 1.014 0.420 3.010 1.00 1.82 C ATOM 334 C ASP A 22 0.233 1.647 2.575 1.00 1.49 C ATOM 335 O ASP A 22 -0.069 2.526 3.376 1.00 1.91 O ATOM 336 CB ASP A 22 0.195 -0.378 4.031 1.00 2.35 C ATOM 337 CG ASP A 22 0.311 -1.877 3.832 1.00 2.77 C ATOM 338 OD1 ASP A 22 1.015 -2.301 2.893 1.00 3.28 O ATOM 339 OD2 ASP A 22 -0.305 -2.629 4.618 1.00 3.13 O ATOM 0 H ASP A 22 2.549 1.789 3.379 1.00 2.05 H new ATOM 0 HA ASP A 22 1.199 -0.219 2.147 1.00 1.82 H new ATOM 0 HB2 ASP A 22 0.528 -0.122 5.037 1.00 2.35 H new ATOM 0 HB3 ASP A 22 -0.853 -0.086 3.958 1.00 2.35 H new ATOM 344 N VAL A 23 -0.082 1.686 1.295 1.00 0.98 N ATOM 345 CA VAL A 23 -0.834 2.786 0.692 1.00 0.77 C ATOM 346 C VAL A 23 -1.633 2.267 -0.470 1.00 0.57 C ATOM 347 O VAL A 23 -1.488 2.727 -1.595 1.00 0.70 O ATOM 348 CB VAL A 23 0.101 3.886 0.196 1.00 0.90 C ATOM 349 CG1 VAL A 23 1.019 3.374 -0.904 1.00 1.50 C ATOM 350 CG2 VAL A 23 -0.684 5.108 -0.263 1.00 1.54 C ATOM 0 H VAL A 23 0.175 0.953 0.634 1.00 0.98 H new ATOM 0 HA VAL A 23 -1.494 3.204 1.453 1.00 0.77 H new ATOM 0 HB VAL A 23 0.729 4.191 1.033 1.00 0.90 H new ATOM 0 HG11 VAL A 23 1.673 4.180 -1.237 1.00 1.50 H new ATOM 0 HG12 VAL A 23 1.623 2.552 -0.520 1.00 1.50 H new ATOM 0 HG13 VAL A 23 0.420 3.023 -1.744 1.00 1.50 H new ATOM 0 HG21 VAL A 23 0.008 5.875 -0.611 1.00 1.54 H new ATOM 0 HG22 VAL A 23 -1.353 4.826 -1.076 1.00 1.54 H new ATOM 0 HG23 VAL A 23 -1.270 5.498 0.569 1.00 1.54 H new ATOM 360 N GLU A 24 -2.434 1.270 -0.191 1.00 0.53 N ATOM 361 CA GLU A 24 -3.221 0.619 -1.217 1.00 0.45 C ATOM 362 C GLU A 24 -4.704 0.895 -1.099 1.00 0.44 C ATOM 363 O GLU A 24 -5.173 1.529 -0.154 1.00 0.47 O ATOM 364 CB GLU A 24 -2.913 -0.867 -1.185 1.00 0.66 C ATOM 365 CG GLU A 24 -3.346 -1.627 -2.405 1.00 1.82 C ATOM 366 CD GLU A 24 -4.715 -2.211 -2.256 1.00 2.49 C ATOM 367 OE1 GLU A 24 -5.260 -2.158 -1.136 1.00 3.03 O ATOM 368 OE2 GLU A 24 -5.246 -2.708 -3.267 1.00 2.95 O ATOM 0 H GLU A 24 -2.561 0.886 0.745 1.00 0.53 H new ATOM 0 HA GLU A 24 -2.941 1.035 -2.185 1.00 0.45 H new ATOM 0 HB2 GLU A 24 -1.839 -0.998 -1.055 1.00 0.66 H new ATOM 0 HB3 GLU A 24 -3.396 -1.305 -0.311 1.00 0.66 H new ATOM 0 HG2 GLU A 24 -3.329 -0.962 -3.269 1.00 1.82 H new ATOM 0 HG3 GLU A 24 -2.632 -2.427 -2.604 1.00 1.82 H new ATOM 375 N TYR A 25 -5.414 0.465 -2.119 1.00 0.44 N ATOM 376 CA TYR A 25 -6.832 0.699 -2.225 1.00 0.46 C ATOM 377 C TYR A 25 -7.558 -0.605 -2.457 1.00 0.50 C ATOM 378 O TYR A 25 -7.568 -1.163 -3.554 1.00 0.76 O ATOM 379 CB TYR A 25 -7.040 1.741 -3.330 1.00 0.46 C ATOM 380 CG TYR A 25 -6.090 2.886 -3.094 1.00 0.41 C ATOM 381 CD1 TYR A 25 -4.728 2.737 -3.330 1.00 0.42 C ATOM 382 CD2 TYR A 25 -6.524 4.051 -2.520 1.00 0.48 C ATOM 383 CE1 TYR A 25 -3.836 3.724 -2.999 1.00 0.46 C ATOM 384 CE2 TYR A 25 -5.629 5.049 -2.208 1.00 0.56 C ATOM 385 CZ TYR A 25 -4.289 4.880 -2.440 1.00 0.49 C ATOM 386 OH TYR A 25 -3.399 5.874 -2.101 1.00 0.67 O ATOM 0 H TYR A 25 -5.019 -0.059 -2.900 1.00 0.44 H new ATOM 0 HA TYR A 25 -7.255 1.097 -1.303 1.00 0.46 H new ATOM 0 HB2 TYR A 25 -6.861 1.296 -4.309 1.00 0.46 H new ATOM 0 HB3 TYR A 25 -8.070 2.097 -3.326 1.00 0.46 H new ATOM 0 HD1 TYR A 25 -4.366 1.826 -3.783 1.00 0.42 H new ATOM 0 HD2 TYR A 25 -7.575 4.188 -2.311 1.00 0.48 H new ATOM 0 HE1 TYR A 25 -2.780 3.585 -3.181 1.00 0.46 H new ATOM 0 HE2 TYR A 25 -5.986 5.973 -1.777 1.00 0.56 H new ATOM 0 HH TYR A 25 -3.566 6.162 -1.179 1.00 0.67 H new ATOM 396 N LEU A 26 -8.121 -1.094 -1.367 1.00 0.29 N ATOM 397 CA LEU A 26 -8.826 -2.355 -1.347 1.00 0.30 C ATOM 398 C LEU A 26 -9.333 -2.613 0.055 1.00 0.25 C ATOM 399 O LEU A 26 -8.638 -3.192 0.885 1.00 0.35 O ATOM 400 CB LEU A 26 -7.885 -3.453 -1.810 1.00 0.43 C ATOM 401 CG LEU A 26 -8.262 -4.150 -3.116 1.00 0.86 C ATOM 402 CD1 LEU A 26 -7.018 -4.603 -3.862 1.00 1.45 C ATOM 403 CD2 LEU A 26 -9.149 -5.342 -2.839 1.00 1.65 C ATOM 0 H LEU A 26 -8.099 -0.620 -0.464 1.00 0.29 H new ATOM 0 HA LEU A 26 -9.682 -2.332 -2.021 1.00 0.30 H new ATOM 0 HB2 LEU A 26 -6.888 -3.026 -1.923 1.00 0.43 H new ATOM 0 HB3 LEU A 26 -7.822 -4.206 -1.024 1.00 0.43 H new ATOM 0 HG LEU A 26 -8.804 -3.436 -3.736 1.00 0.86 H new ATOM 0 HD11 LEU A 26 -7.309 -5.097 -4.789 1.00 1.45 H new ATOM 0 HD12 LEU A 26 -6.396 -3.738 -4.092 1.00 1.45 H new ATOM 0 HD13 LEU A 26 -6.455 -5.300 -3.241 1.00 1.45 H new ATOM 0 HD21 LEU A 26 -9.409 -5.828 -3.779 1.00 1.65 H new ATOM 0 HD22 LEU A 26 -8.620 -6.048 -2.199 1.00 1.65 H new ATOM 0 HD23 LEU A 26 -10.059 -5.010 -2.338 1.00 1.65 H new ATOM 415 N VAL A 27 -10.540 -2.138 0.319 1.00 0.22 N ATOM 416 CA VAL A 27 -11.138 -2.285 1.628 1.00 0.23 C ATOM 417 C VAL A 27 -12.638 -2.484 1.507 1.00 0.22 C ATOM 418 O VAL A 27 -13.420 -1.942 2.281 1.00 0.33 O ATOM 419 CB VAL A 27 -10.870 -1.038 2.478 1.00 0.30 C ATOM 420 CG1 VAL A 27 -11.383 -1.216 3.899 1.00 0.39 C ATOM 421 CG2 VAL A 27 -9.387 -0.702 2.481 1.00 0.41 C ATOM 0 H VAL A 27 -11.122 -1.647 -0.360 1.00 0.22 H new ATOM 0 HA VAL A 27 -10.693 -3.157 2.106 1.00 0.23 H new ATOM 0 HB VAL A 27 -11.413 -0.206 2.031 1.00 0.30 H new ATOM 0 HG11 VAL A 27 -11.177 -0.314 4.476 1.00 0.39 H new ATOM 0 HG12 VAL A 27 -12.458 -1.396 3.878 1.00 0.39 H new ATOM 0 HG13 VAL A 27 -10.882 -2.065 4.363 1.00 0.39 H new ATOM 0 HG21 VAL A 27 -9.216 0.186 3.090 1.00 0.41 H new ATOM 0 HG22 VAL A 27 -8.825 -1.539 2.895 1.00 0.41 H new ATOM 0 HG23 VAL A 27 -9.055 -0.512 1.460 1.00 0.41 H new ATOM 431 N ARG A 28 -13.024 -3.195 0.469 1.00 0.17 N ATOM 432 CA ARG A 28 -14.444 -3.384 0.142 1.00 0.23 C ATOM 433 C ARG A 28 -14.967 -4.816 0.016 1.00 0.29 C ATOM 434 O ARG A 28 -15.989 -5.181 0.593 1.00 0.51 O ATOM 435 CB ARG A 28 -14.720 -2.684 -1.194 1.00 0.30 C ATOM 436 CG ARG A 28 -13.508 -2.398 -2.115 1.00 0.32 C ATOM 437 CD ARG A 28 -12.687 -3.647 -2.498 1.00 0.44 C ATOM 438 NE ARG A 28 -11.575 -3.409 -3.416 1.00 0.66 N ATOM 439 CZ ARG A 28 -11.273 -4.203 -4.443 1.00 0.88 C ATOM 440 NH1 ARG A 28 -11.819 -5.406 -4.544 1.00 0.60 N ATOM 441 NH2 ARG A 28 -10.368 -3.824 -5.334 1.00 1.56 N ATOM 0 H ARG A 28 -12.380 -3.658 -0.173 1.00 0.17 H new ATOM 0 HA ARG A 28 -14.968 -2.970 1.004 1.00 0.23 H new ATOM 0 HB2 ARG A 28 -15.431 -3.293 -1.753 1.00 0.30 H new ATOM 0 HB3 ARG A 28 -15.212 -1.735 -0.981 1.00 0.30 H new ATOM 0 HG2 ARG A 28 -13.866 -1.920 -3.027 1.00 0.32 H new ATOM 0 HG3 ARG A 28 -12.850 -1.685 -1.618 1.00 0.32 H new ATOM 0 HD2 ARG A 28 -12.293 -4.096 -1.586 1.00 0.44 H new ATOM 0 HD3 ARG A 28 -13.358 -4.378 -2.949 1.00 0.44 H new ATOM 0 HE ARG A 28 -10.994 -2.585 -3.261 1.00 0.66 H new ATOM 0 HH11 ARG A 28 -12.475 -5.730 -3.833 1.00 0.60 H new ATOM 0 HH12 ARG A 28 -11.583 -6.008 -5.333 1.00 0.60 H new ATOM 0 HH21 ARG A 28 -9.901 -2.923 -5.235 1.00 1.56 H new ATOM 0 HH22 ARG A 28 -10.139 -4.434 -6.119 1.00 1.56 H new ATOM 455 N TRP A 29 -14.287 -5.573 -0.803 1.00 0.30 N ATOM 456 CA TRP A 29 -14.636 -6.918 -1.134 1.00 0.36 C ATOM 457 C TRP A 29 -14.944 -7.843 0.047 1.00 0.37 C ATOM 458 O TRP A 29 -16.107 -8.079 0.378 1.00 0.52 O ATOM 459 CB TRP A 29 -13.560 -7.509 -2.080 1.00 0.44 C ATOM 460 CG TRP A 29 -12.090 -7.429 -1.660 1.00 0.43 C ATOM 461 CD1 TRP A 29 -11.065 -8.074 -2.297 1.00 0.58 C ATOM 462 CD2 TRP A 29 -11.462 -6.696 -0.568 1.00 0.37 C ATOM 463 NE1 TRP A 29 -9.868 -7.807 -1.678 1.00 0.60 N ATOM 464 CE2 TRP A 29 -10.080 -6.964 -0.633 1.00 0.45 C ATOM 465 CE3 TRP A 29 -11.911 -5.849 0.451 1.00 0.42 C ATOM 466 CZ2 TRP A 29 -9.166 -6.419 0.265 1.00 0.45 C ATOM 467 CZ3 TRP A 29 -11.016 -5.322 1.333 1.00 0.47 C ATOM 468 CH2 TRP A 29 -9.655 -5.602 1.240 1.00 0.44 C ATOM 0 H TRP A 29 -13.441 -5.251 -1.274 1.00 0.30 H new ATOM 0 HA TRP A 29 -15.597 -6.861 -1.645 1.00 0.36 H new ATOM 0 HB2 TRP A 29 -13.802 -8.560 -2.240 1.00 0.44 H new ATOM 0 HB3 TRP A 29 -13.656 -7.009 -3.044 1.00 0.44 H new ATOM 0 HD1 TRP A 29 -11.181 -8.705 -3.166 1.00 0.58 H new ATOM 0 HE1 TRP A 29 -8.962 -8.183 -1.959 1.00 0.60 H new ATOM 0 HE3 TRP A 29 -12.962 -5.614 0.538 1.00 0.42 H new ATOM 0 HZ2 TRP A 29 -8.110 -6.635 0.192 1.00 0.45 H new ATOM 0 HZ3 TRP A 29 -11.370 -4.673 2.121 1.00 0.47 H new ATOM 0 HH2 TRP A 29 -8.974 -5.163 1.954 1.00 0.44 H new ATOM 479 N LYS A 30 -13.911 -8.414 0.610 1.00 0.35 N ATOM 480 CA LYS A 30 -14.042 -9.389 1.691 1.00 0.43 C ATOM 481 C LYS A 30 -14.066 -8.746 3.071 1.00 0.45 C ATOM 482 O LYS A 30 -14.938 -9.045 3.887 1.00 0.84 O ATOM 483 CB LYS A 30 -12.894 -10.402 1.599 1.00 0.52 C ATOM 484 CG LYS A 30 -13.059 -11.635 2.484 1.00 1.24 C ATOM 485 CD LYS A 30 -12.855 -11.320 3.958 1.00 1.88 C ATOM 486 CE LYS A 30 -12.726 -12.591 4.783 1.00 2.53 C ATOM 487 NZ LYS A 30 -12.459 -12.296 6.218 1.00 3.39 N ATOM 0 H LYS A 30 -12.946 -8.223 0.339 1.00 0.35 H new ATOM 0 HA LYS A 30 -15.002 -9.890 1.566 1.00 0.43 H new ATOM 0 HB2 LYS A 30 -12.795 -10.726 0.563 1.00 0.52 H new ATOM 0 HB3 LYS A 30 -11.963 -9.901 1.866 1.00 0.52 H new ATOM 0 HG2 LYS A 30 -14.055 -12.053 2.339 1.00 1.24 H new ATOM 0 HG3 LYS A 30 -12.345 -12.399 2.176 1.00 1.24 H new ATOM 0 HD2 LYS A 30 -11.959 -10.712 4.081 1.00 1.88 H new ATOM 0 HD3 LYS A 30 -13.694 -10.729 4.325 1.00 1.88 H new ATOM 0 HE2 LYS A 30 -13.643 -13.175 4.697 1.00 2.53 H new ATOM 0 HE3 LYS A 30 -11.919 -13.204 4.382 1.00 2.53 H new ATOM 0 HZ1 LYS A 30 -12.378 -13.188 6.746 1.00 3.39 H new ATOM 0 HZ2 LYS A 30 -11.571 -11.761 6.303 1.00 3.39 H new ATOM 0 HZ3 LYS A 30 -13.241 -11.733 6.608 1.00 3.39 H new ATOM 501 N ASP A 31 -13.077 -7.895 3.328 1.00 0.56 N ATOM 502 CA ASP A 31 -12.914 -7.213 4.616 1.00 0.58 C ATOM 503 C ASP A 31 -14.231 -6.999 5.366 1.00 0.89 C ATOM 504 O ASP A 31 -15.288 -6.807 4.765 1.00 1.45 O ATOM 505 CB ASP A 31 -12.229 -5.864 4.413 1.00 0.73 C ATOM 506 CG ASP A 31 -13.150 -4.840 3.785 1.00 1.49 C ATOM 507 OD1 ASP A 31 -14.170 -5.247 3.205 1.00 2.01 O ATOM 508 OD2 ASP A 31 -12.847 -3.631 3.879 1.00 2.14 O ATOM 0 H ASP A 31 -12.358 -7.655 2.645 1.00 0.56 H new ATOM 0 HA ASP A 31 -12.298 -7.871 5.230 1.00 0.58 H new ATOM 0 HB2 ASP A 31 -11.876 -5.490 5.374 1.00 0.73 H new ATOM 0 HB3 ASP A 31 -11.351 -5.996 3.780 1.00 0.73 H new ATOM 513 N GLY A 32 -14.135 -7.018 6.688 1.00 1.01 N ATOM 514 CA GLY A 32 -15.288 -6.810 7.540 1.00 1.34 C ATOM 515 C GLY A 32 -14.856 -6.305 8.899 1.00 1.55 C ATOM 516 O GLY A 32 -15.273 -5.234 9.337 1.00 1.78 O ATOM 0 H GLY A 32 -13.263 -7.177 7.192 1.00 1.01 H new ATOM 0 HA2 GLY A 32 -15.965 -6.092 7.077 1.00 1.34 H new ATOM 0 HA3 GLY A 32 -15.840 -7.744 7.651 1.00 1.34 H new ATOM 520 N GLY A 33 -13.979 -7.070 9.543 1.00 1.72 N ATOM 521 CA GLY A 33 -13.451 -6.678 10.834 1.00 2.06 C ATOM 522 C GLY A 33 -12.187 -5.854 10.679 1.00 1.90 C ATOM 523 O GLY A 33 -11.971 -4.880 11.399 1.00 2.08 O ATOM 0 H GLY A 33 -13.624 -7.959 9.190 1.00 1.72 H new ATOM 0 HA2 GLY A 33 -14.200 -6.102 11.377 1.00 2.06 H new ATOM 0 HA3 GLY A 33 -13.239 -7.566 11.429 1.00 2.06 H new ATOM 527 N ASP A 34 -11.353 -6.262 9.718 1.00 1.71 N ATOM 528 CA ASP A 34 -10.094 -5.581 9.428 1.00 1.59 C ATOM 529 C ASP A 34 -9.954 -5.361 7.922 1.00 1.24 C ATOM 530 O ASP A 34 -10.551 -6.082 7.124 1.00 1.42 O ATOM 531 CB ASP A 34 -8.904 -6.398 9.942 1.00 1.74 C ATOM 532 CG ASP A 34 -8.991 -6.699 11.426 1.00 2.18 C ATOM 533 OD1 ASP A 34 -9.969 -7.353 11.845 1.00 2.53 O ATOM 534 OD2 ASP A 34 -8.080 -6.279 12.171 1.00 2.74 O ATOM 0 H ASP A 34 -11.533 -7.071 9.123 1.00 1.71 H new ATOM 0 HA ASP A 34 -10.101 -4.617 9.937 1.00 1.59 H new ATOM 0 HB2 ASP A 34 -8.848 -7.336 9.389 1.00 1.74 H new ATOM 0 HB3 ASP A 34 -7.982 -5.853 9.740 1.00 1.74 H new ATOM 539 N CYS A 35 -9.167 -4.365 7.539 1.00 1.02 N ATOM 540 CA CYS A 35 -8.953 -4.056 6.128 1.00 0.90 C ATOM 541 C CYS A 35 -7.870 -4.955 5.532 1.00 0.76 C ATOM 542 O CYS A 35 -6.852 -5.216 6.172 1.00 0.96 O ATOM 543 CB CYS A 35 -8.565 -2.588 5.967 1.00 1.24 C ATOM 544 SG CYS A 35 -9.727 -1.440 6.748 1.00 1.85 S ATOM 0 H CYS A 35 -8.665 -3.756 8.185 1.00 1.02 H new ATOM 0 HA CYS A 35 -9.883 -4.240 5.591 1.00 0.90 H new ATOM 0 HB2 CYS A 35 -7.574 -2.434 6.393 1.00 1.24 H new ATOM 0 HB3 CYS A 35 -8.495 -2.354 4.905 1.00 1.24 H new ATOM 0 HG CYS A 35 -9.320 -0.219 6.565 1.00 1.85 H new ATOM 550 N GLU A 36 -8.090 -5.425 4.303 1.00 0.54 N ATOM 551 CA GLU A 36 -7.119 -6.291 3.630 1.00 0.50 C ATOM 552 C GLU A 36 -6.502 -5.594 2.433 1.00 0.41 C ATOM 553 O GLU A 36 -5.945 -6.246 1.549 1.00 0.54 O ATOM 554 CB GLU A 36 -7.769 -7.567 3.117 1.00 0.53 C ATOM 555 CG GLU A 36 -8.887 -8.107 3.987 1.00 0.65 C ATOM 556 CD GLU A 36 -8.407 -8.492 5.373 1.00 1.34 C ATOM 557 OE1 GLU A 36 -7.481 -9.323 5.473 1.00 1.76 O ATOM 558 OE2 GLU A 36 -8.958 -7.958 6.360 1.00 2.09 O ATOM 0 H GLU A 36 -8.927 -5.222 3.756 1.00 0.54 H new ATOM 0 HA GLU A 36 -6.358 -6.527 4.373 1.00 0.50 H new ATOM 0 HB2 GLU A 36 -8.163 -7.381 2.118 1.00 0.53 H new ATOM 0 HB3 GLU A 36 -7.001 -8.335 3.019 1.00 0.53 H new ATOM 0 HG2 GLU A 36 -9.672 -7.356 4.073 1.00 0.65 H new ATOM 0 HG3 GLU A 36 -9.331 -8.978 3.504 1.00 0.65 H new ATOM 565 N TRP A 37 -6.589 -4.278 2.398 1.00 0.43 N ATOM 566 CA TRP A 37 -6.021 -3.527 1.299 1.00 0.45 C ATOM 567 C TRP A 37 -4.511 -3.878 1.210 1.00 0.52 C ATOM 568 O TRP A 37 -3.839 -3.958 2.238 1.00 0.93 O ATOM 569 CB TRP A 37 -6.275 -2.038 1.544 1.00 0.82 C ATOM 570 CG TRP A 37 -5.212 -1.344 2.331 1.00 0.51 C ATOM 571 CD1 TRP A 37 -4.227 -0.550 1.840 1.00 0.78 C ATOM 572 CD2 TRP A 37 -5.015 -1.405 3.746 1.00 0.85 C ATOM 573 NE1 TRP A 37 -3.431 -0.097 2.864 1.00 1.38 N ATOM 574 CE2 TRP A 37 -3.897 -0.615 4.044 1.00 1.36 C ATOM 575 CE3 TRP A 37 -5.679 -2.049 4.788 1.00 1.05 C ATOM 576 CZ2 TRP A 37 -3.433 -0.456 5.342 1.00 1.88 C ATOM 577 CZ3 TRP A 37 -5.216 -1.892 6.075 1.00 1.44 C ATOM 578 CH2 TRP A 37 -4.102 -1.100 6.342 1.00 1.83 C ATOM 0 H TRP A 37 -7.045 -3.711 3.113 1.00 0.43 H new ATOM 0 HA TRP A 37 -6.480 -3.780 0.343 1.00 0.45 H new ATOM 0 HB2 TRP A 37 -6.380 -1.538 0.581 1.00 0.82 H new ATOM 0 HB3 TRP A 37 -7.225 -1.927 2.066 1.00 0.82 H new ATOM 0 HD1 TRP A 37 -4.089 -0.309 0.796 1.00 0.78 H new ATOM 0 HE1 TRP A 37 -2.627 0.522 2.763 1.00 1.38 H new ATOM 0 HE3 TRP A 37 -6.545 -2.663 4.589 1.00 1.05 H new ATOM 0 HZ2 TRP A 37 -2.570 0.158 5.554 1.00 1.88 H new ATOM 0 HZ3 TRP A 37 -5.723 -2.390 6.888 1.00 1.44 H new ATOM 0 HH2 TRP A 37 -3.761 -0.993 7.361 1.00 1.83 H new ATOM 589 N VAL A 38 -3.993 -4.141 0.003 1.00 0.44 N ATOM 590 CA VAL A 38 -2.582 -4.540 -0.146 1.00 0.55 C ATOM 591 C VAL A 38 -1.633 -3.331 -0.392 1.00 0.56 C ATOM 592 O VAL A 38 -1.564 -2.439 0.455 1.00 1.64 O ATOM 593 CB VAL A 38 -2.441 -5.657 -1.216 1.00 0.99 C ATOM 594 CG1 VAL A 38 -2.961 -5.212 -2.577 1.00 1.83 C ATOM 595 CG2 VAL A 38 -1.006 -6.172 -1.295 1.00 1.37 C ATOM 0 H VAL A 38 -4.516 -4.087 -0.871 1.00 0.44 H new ATOM 0 HA VAL A 38 -2.254 -4.959 0.805 1.00 0.55 H new ATOM 0 HB VAL A 38 -3.069 -6.490 -0.899 1.00 0.99 H new ATOM 0 HG11 VAL A 38 -2.843 -6.024 -3.295 1.00 1.83 H new ATOM 0 HG12 VAL A 38 -4.016 -4.950 -2.496 1.00 1.83 H new ATOM 0 HG13 VAL A 38 -2.397 -4.343 -2.916 1.00 1.83 H new ATOM 0 HG21 VAL A 38 -0.941 -6.953 -2.053 1.00 1.37 H new ATOM 0 HG22 VAL A 38 -0.339 -5.352 -1.561 1.00 1.37 H new ATOM 0 HG23 VAL A 38 -0.712 -6.580 -0.328 1.00 1.37 H new ATOM 605 N LYS A 39 -0.910 -3.291 -1.532 1.00 0.48 N ATOM 606 CA LYS A 39 -0.004 -2.181 -1.868 1.00 0.37 C ATOM 607 C LYS A 39 -0.559 -1.397 -3.075 1.00 0.42 C ATOM 608 O LYS A 39 -0.789 -1.951 -4.151 1.00 1.01 O ATOM 609 CB LYS A 39 1.399 -2.712 -2.171 1.00 0.93 C ATOM 610 CG LYS A 39 2.430 -1.617 -2.388 1.00 1.70 C ATOM 611 CD LYS A 39 3.824 -2.192 -2.585 1.00 2.26 C ATOM 612 CE LYS A 39 4.277 -2.989 -1.370 1.00 2.93 C ATOM 613 NZ LYS A 39 5.655 -3.525 -1.540 1.00 3.46 N ATOM 0 H LYS A 39 -0.940 -4.025 -2.239 1.00 0.48 H new ATOM 0 HA LYS A 39 0.063 -1.507 -1.014 1.00 0.37 H new ATOM 0 HB2 LYS A 39 1.724 -3.347 -1.347 1.00 0.93 H new ATOM 0 HB3 LYS A 39 1.356 -3.341 -3.060 1.00 0.93 H new ATOM 0 HG2 LYS A 39 2.154 -1.024 -3.260 1.00 1.70 H new ATOM 0 HG3 LYS A 39 2.431 -0.943 -1.531 1.00 1.70 H new ATOM 0 HD2 LYS A 39 3.833 -2.834 -3.466 1.00 2.26 H new ATOM 0 HD3 LYS A 39 4.529 -1.382 -2.774 1.00 2.26 H new ATOM 0 HE2 LYS A 39 4.241 -2.354 -0.485 1.00 2.93 H new ATOM 0 HE3 LYS A 39 3.585 -3.814 -1.198 1.00 2.93 H new ATOM 0 HZ1 LYS A 39 5.926 -4.061 -0.691 1.00 3.46 H new ATOM 0 HZ2 LYS A 39 5.684 -4.152 -2.369 1.00 3.46 H new ATOM 0 HZ3 LYS A 39 6.319 -2.737 -1.678 1.00 3.46 H new ATOM 627 N GLY A 40 -0.801 -0.101 -2.841 1.00 0.34 N ATOM 628 CA GLY A 40 -1.366 0.776 -3.853 1.00 0.25 C ATOM 629 C GLY A 40 -0.429 1.084 -4.990 1.00 0.40 C ATOM 630 O GLY A 40 -0.847 1.102 -6.147 1.00 0.49 O ATOM 0 H GLY A 40 -0.610 0.358 -1.950 1.00 0.34 H new ATOM 0 HA2 GLY A 40 -2.269 0.316 -4.255 1.00 0.25 H new ATOM 0 HA3 GLY A 40 -1.668 1.711 -3.381 1.00 0.25 H new ATOM 634 N VAL A 41 0.835 1.351 -4.675 1.00 0.54 N ATOM 635 CA VAL A 41 1.823 1.680 -5.704 1.00 0.73 C ATOM 636 C VAL A 41 1.668 0.757 -6.913 1.00 0.78 C ATOM 637 O VAL A 41 1.897 1.160 -8.053 1.00 0.95 O ATOM 638 CB VAL A 41 3.260 1.610 -5.151 1.00 0.90 C ATOM 639 CG1 VAL A 41 3.626 0.188 -4.754 1.00 1.46 C ATOM 640 CG2 VAL A 41 4.251 2.160 -6.166 1.00 1.53 C ATOM 0 H VAL A 41 1.200 1.347 -3.723 1.00 0.54 H new ATOM 0 HA VAL A 41 1.640 2.706 -6.022 1.00 0.73 H new ATOM 0 HB VAL A 41 3.307 2.229 -4.255 1.00 0.90 H new ATOM 0 HG11 VAL A 41 4.645 0.169 -4.367 1.00 1.46 H new ATOM 0 HG12 VAL A 41 2.939 -0.163 -3.984 1.00 1.46 H new ATOM 0 HG13 VAL A 41 3.557 -0.462 -5.626 1.00 1.46 H new ATOM 0 HG21 VAL A 41 5.260 2.102 -5.758 1.00 1.53 H new ATOM 0 HG22 VAL A 41 4.196 1.573 -7.083 1.00 1.53 H new ATOM 0 HG23 VAL A 41 4.008 3.199 -6.386 1.00 1.53 H new ATOM 650 N HIS A 42 1.220 -0.466 -6.647 1.00 0.68 N ATOM 651 CA HIS A 42 0.965 -1.434 -7.698 1.00 0.76 C ATOM 652 C HIS A 42 -0.512 -1.379 -8.079 1.00 0.71 C ATOM 653 O HIS A 42 -0.873 -1.506 -9.250 1.00 0.84 O ATOM 654 CB HIS A 42 1.339 -2.844 -7.239 1.00 0.78 C ATOM 655 CG HIS A 42 2.795 -3.014 -6.940 1.00 1.62 C ATOM 656 ND1 HIS A 42 3.424 -3.451 -5.823 1.00 2.42 N flip ATOM 657 CD2 HIS A 42 3.789 -2.730 -7.852 1.00 2.23 C flip ATOM 658 CE1 HIS A 42 4.773 -3.421 -6.080 1.00 3.43 C flip ATOM 659 NE2 HIS A 42 4.967 -2.985 -7.311 1.00 3.33 N flip ATOM 0 H HIS A 42 1.026 -0.808 -5.706 1.00 0.68 H new ATOM 0 HA HIS A 42 1.578 -1.189 -8.565 1.00 0.76 H new ATOM 0 HB2 HIS A 42 0.763 -3.091 -6.347 1.00 0.78 H new ATOM 0 HB3 HIS A 42 1.050 -3.556 -8.012 1.00 0.78 H new ATOM 0 HD2 HIS A 42 3.630 -2.357 -8.853 1.00 2.23 H new ATOM 0 HE1 HIS A 42 5.550 -3.708 -5.387 1.00 3.43 H new ATOM 0 HE2 HIS A 42 5.872 -2.865 -7.767 1.00 3.33 H new ATOM 668 N VAL A 43 -1.359 -1.186 -7.067 1.00 0.57 N ATOM 669 CA VAL A 43 -2.804 -1.104 -7.265 1.00 0.58 C ATOM 670 C VAL A 43 -3.247 0.329 -7.585 1.00 0.56 C ATOM 671 O VAL A 43 -4.267 0.796 -7.076 1.00 0.55 O ATOM 672 CB VAL A 43 -3.570 -1.611 -6.015 1.00 0.53 C ATOM 673 CG1 VAL A 43 -5.071 -1.609 -6.270 1.00 0.62 C ATOM 674 CG2 VAL A 43 -3.096 -3.005 -5.635 1.00 0.56 C ATOM 0 H VAL A 43 -1.065 -1.083 -6.096 1.00 0.57 H new ATOM 0 HA VAL A 43 -3.043 -1.743 -8.115 1.00 0.58 H new ATOM 0 HB VAL A 43 -3.363 -0.936 -5.185 1.00 0.53 H new ATOM 0 HG11 VAL A 43 -5.591 -1.968 -5.382 1.00 0.62 H new ATOM 0 HG12 VAL A 43 -5.400 -0.595 -6.499 1.00 0.62 H new ATOM 0 HG13 VAL A 43 -5.298 -2.263 -7.112 1.00 0.62 H new ATOM 0 HG21 VAL A 43 -3.642 -3.348 -4.756 1.00 0.56 H new ATOM 0 HG22 VAL A 43 -3.276 -3.689 -6.464 1.00 0.56 H new ATOM 0 HG23 VAL A 43 -2.029 -2.978 -5.412 1.00 0.56 H new ATOM 684 N ALA A 44 -2.480 1.033 -8.422 1.00 0.62 N ATOM 685 CA ALA A 44 -2.816 2.409 -8.785 1.00 0.63 C ATOM 686 C ALA A 44 -3.011 3.233 -7.531 1.00 0.50 C ATOM 687 O ALA A 44 -4.135 3.559 -7.147 1.00 0.51 O ATOM 688 CB ALA A 44 -4.060 2.446 -9.658 1.00 0.75 C ATOM 0 H ALA A 44 -1.630 0.675 -8.857 1.00 0.62 H new ATOM 0 HA ALA A 44 -1.994 2.835 -9.361 1.00 0.63 H new ATOM 0 HB1 ALA A 44 -4.292 3.479 -9.917 1.00 0.75 H new ATOM 0 HB2 ALA A 44 -3.882 1.875 -10.569 1.00 0.75 H new ATOM 0 HB3 ALA A 44 -4.899 2.010 -9.115 1.00 0.75 H new ATOM 694 N GLU A 45 -1.905 3.518 -6.868 1.00 0.46 N ATOM 695 CA GLU A 45 -1.939 4.250 -5.619 1.00 0.37 C ATOM 696 C GLU A 45 -2.625 5.604 -5.729 1.00 0.35 C ATOM 697 O GLU A 45 -3.559 5.892 -4.981 1.00 0.39 O ATOM 698 CB GLU A 45 -0.530 4.439 -5.060 1.00 0.48 C ATOM 699 CG GLU A 45 -0.512 5.036 -3.662 1.00 0.57 C ATOM 700 CD GLU A 45 0.871 5.496 -3.242 1.00 0.76 C ATOM 701 OE1 GLU A 45 1.794 4.654 -3.213 1.00 1.21 O ATOM 702 OE2 GLU A 45 1.033 6.699 -2.945 1.00 1.28 O ATOM 0 H GLU A 45 -0.970 3.252 -7.177 1.00 0.46 H new ATOM 0 HA GLU A 45 -2.533 3.641 -4.937 1.00 0.37 H new ATOM 0 HB2 GLU A 45 -0.021 3.475 -5.042 1.00 0.48 H new ATOM 0 HB3 GLU A 45 0.036 5.086 -5.731 1.00 0.48 H new ATOM 0 HG2 GLU A 45 -1.199 5.881 -3.623 1.00 0.57 H new ATOM 0 HG3 GLU A 45 -0.876 4.296 -2.950 1.00 0.57 H new ATOM 709 N ASP A 46 -2.153 6.446 -6.637 1.00 0.38 N ATOM 710 CA ASP A 46 -2.729 7.776 -6.794 1.00 0.43 C ATOM 711 C ASP A 46 -3.963 7.773 -7.694 1.00 0.45 C ATOM 712 O ASP A 46 -4.391 8.828 -8.161 1.00 0.67 O ATOM 713 CB ASP A 46 -1.684 8.743 -7.350 1.00 0.57 C ATOM 714 CG ASP A 46 -0.482 8.884 -6.437 1.00 1.40 C ATOM 715 OD1 ASP A 46 -0.460 8.222 -5.378 1.00 2.07 O ATOM 716 OD2 ASP A 46 0.438 9.655 -6.782 1.00 2.14 O ATOM 0 H ASP A 46 -1.381 6.237 -7.270 1.00 0.38 H new ATOM 0 HA ASP A 46 -3.046 8.106 -5.805 1.00 0.43 H new ATOM 0 HB2 ASP A 46 -1.354 8.394 -8.329 1.00 0.57 H new ATOM 0 HB3 ASP A 46 -2.141 9.721 -7.498 1.00 0.57 H new ATOM 721 N VAL A 47 -4.542 6.601 -7.932 1.00 0.35 N ATOM 722 CA VAL A 47 -5.728 6.509 -8.768 1.00 0.41 C ATOM 723 C VAL A 47 -6.953 6.212 -7.923 1.00 0.41 C ATOM 724 O VAL A 47 -8.017 6.800 -8.116 1.00 0.51 O ATOM 725 CB VAL A 47 -5.578 5.406 -9.832 1.00 0.50 C ATOM 726 CG1 VAL A 47 -6.822 5.328 -10.705 1.00 0.59 C ATOM 727 CG2 VAL A 47 -4.337 5.643 -10.677 1.00 0.56 C ATOM 0 H VAL A 47 -4.211 5.710 -7.561 1.00 0.35 H new ATOM 0 HA VAL A 47 -5.848 7.470 -9.267 1.00 0.41 H new ATOM 0 HB VAL A 47 -5.463 4.450 -9.321 1.00 0.50 H new ATOM 0 HG11 VAL A 47 -6.695 4.542 -11.450 1.00 0.59 H new ATOM 0 HG12 VAL A 47 -7.689 5.102 -10.084 1.00 0.59 H new ATOM 0 HG13 VAL A 47 -6.974 6.283 -11.207 1.00 0.59 H new ATOM 0 HG21 VAL A 47 -4.248 4.853 -11.423 1.00 0.56 H new ATOM 0 HG22 VAL A 47 -4.417 6.608 -11.178 1.00 0.56 H new ATOM 0 HG23 VAL A 47 -3.455 5.638 -10.037 1.00 0.56 H new ATOM 737 N ALA A 48 -6.788 5.290 -6.989 1.00 0.38 N ATOM 738 CA ALA A 48 -7.871 4.898 -6.107 1.00 0.44 C ATOM 739 C ALA A 48 -7.963 5.812 -4.892 1.00 0.39 C ATOM 740 O ALA A 48 -8.985 5.841 -4.206 1.00 0.46 O ATOM 741 CB ALA A 48 -7.677 3.457 -5.676 1.00 0.52 C ATOM 0 H ALA A 48 -5.910 4.798 -6.823 1.00 0.38 H new ATOM 0 HA ALA A 48 -8.810 4.990 -6.653 1.00 0.44 H new ATOM 0 HB1 ALA A 48 -8.491 3.163 -5.013 1.00 0.52 H new ATOM 0 HB2 ALA A 48 -7.673 2.812 -6.555 1.00 0.52 H new ATOM 0 HB3 ALA A 48 -6.727 3.359 -5.150 1.00 0.52 H new ATOM 747 N LYS A 49 -6.882 6.528 -4.601 1.00 0.35 N ATOM 748 CA LYS A 49 -6.848 7.402 -3.435 1.00 0.41 C ATOM 749 C LYS A 49 -7.775 8.592 -3.561 1.00 0.43 C ATOM 750 O LYS A 49 -8.632 8.801 -2.706 1.00 0.59 O ATOM 751 CB LYS A 49 -5.406 7.865 -3.143 1.00 0.49 C ATOM 752 CG LYS A 49 -4.933 9.052 -3.968 1.00 1.19 C ATOM 753 CD LYS A 49 -3.488 9.409 -3.650 1.00 1.51 C ATOM 754 CE LYS A 49 -3.017 10.602 -4.466 1.00 1.95 C ATOM 755 NZ LYS A 49 -3.847 11.810 -4.210 1.00 2.65 N ATOM 0 H LYS A 49 -6.024 6.521 -5.152 1.00 0.35 H new ATOM 0 HA LYS A 49 -7.211 6.812 -2.594 1.00 0.41 H new ATOM 0 HB2 LYS A 49 -5.330 8.122 -2.087 1.00 0.49 H new ATOM 0 HB3 LYS A 49 -4.729 7.028 -3.317 1.00 0.49 H new ATOM 0 HG2 LYS A 49 -5.027 8.820 -5.029 1.00 1.19 H new ATOM 0 HG3 LYS A 49 -5.573 9.912 -3.772 1.00 1.19 H new ATOM 0 HD2 LYS A 49 -3.393 9.633 -2.588 1.00 1.51 H new ATOM 0 HD3 LYS A 49 -2.847 8.551 -3.854 1.00 1.51 H new ATOM 0 HE2 LYS A 49 -1.976 10.819 -4.225 1.00 1.95 H new ATOM 0 HE3 LYS A 49 -3.054 10.354 -5.527 1.00 1.95 H new ATOM 0 HZ1 LYS A 49 -3.296 12.663 -4.434 1.00 2.65 H new ATOM 0 HZ2 LYS A 49 -4.697 11.780 -4.808 1.00 2.65 H new ATOM 0 HZ3 LYS A 49 -4.128 11.832 -3.209 1.00 2.65 H new ATOM 769 N ASP A 50 -7.608 9.371 -4.607 1.00 0.41 N ATOM 770 CA ASP A 50 -8.435 10.542 -4.793 1.00 0.50 C ATOM 771 C ASP A 50 -9.913 10.196 -4.710 1.00 0.51 C ATOM 772 O ASP A 50 -10.745 11.045 -4.395 1.00 0.68 O ATOM 773 CB ASP A 50 -8.105 11.217 -6.120 1.00 0.58 C ATOM 774 CG ASP A 50 -6.760 11.913 -6.098 1.00 1.27 C ATOM 775 OD1 ASP A 50 -5.740 11.229 -5.861 1.00 1.96 O ATOM 776 OD2 ASP A 50 -6.723 13.142 -6.314 1.00 1.69 O ATOM 0 H ASP A 50 -6.912 9.216 -5.337 1.00 0.41 H new ATOM 0 HA ASP A 50 -8.219 11.241 -3.985 1.00 0.50 H new ATOM 0 HB2 ASP A 50 -8.112 10.471 -6.915 1.00 0.58 H new ATOM 0 HB3 ASP A 50 -8.882 11.943 -6.358 1.00 0.58 H new ATOM 781 N TYR A 51 -10.228 8.945 -4.988 1.00 0.51 N ATOM 782 CA TYR A 51 -11.598 8.480 -4.937 1.00 0.57 C ATOM 783 C TYR A 51 -12.188 8.589 -3.538 1.00 0.52 C ATOM 784 O TYR A 51 -13.245 9.182 -3.338 1.00 0.58 O ATOM 785 CB TYR A 51 -11.664 7.023 -5.351 1.00 0.66 C ATOM 786 CG TYR A 51 -13.059 6.435 -5.236 1.00 0.68 C ATOM 787 CD1 TYR A 51 -13.601 6.119 -3.991 1.00 0.72 C ATOM 788 CD2 TYR A 51 -13.848 6.237 -6.363 1.00 1.08 C ATOM 789 CE1 TYR A 51 -14.885 5.617 -3.878 1.00 0.78 C ATOM 790 CE2 TYR A 51 -15.132 5.737 -6.256 1.00 1.16 C ATOM 791 CZ TYR A 51 -15.646 5.433 -5.014 1.00 0.86 C ATOM 792 OH TYR A 51 -16.925 4.936 -4.905 1.00 0.99 O ATOM 0 H TYR A 51 -9.549 8.231 -5.252 1.00 0.51 H new ATOM 0 HA TYR A 51 -12.171 9.112 -5.616 1.00 0.57 H new ATOM 0 HB2 TYR A 51 -11.320 6.928 -6.381 1.00 0.66 H new ATOM 0 HB3 TYR A 51 -10.980 6.444 -4.731 1.00 0.66 H new ATOM 0 HD1 TYR A 51 -13.009 6.269 -3.100 1.00 0.72 H new ATOM 0 HD2 TYR A 51 -13.451 6.478 -7.338 1.00 1.08 H new ATOM 0 HE1 TYR A 51 -15.289 5.371 -2.907 1.00 0.78 H new ATOM 0 HE2 TYR A 51 -15.730 5.585 -7.142 1.00 1.16 H new ATOM 0 HH TYR A 51 -16.899 4.058 -4.471 1.00 0.99 H new ATOM 802 N GLU A 52 -11.529 7.932 -2.595 1.00 0.49 N ATOM 803 CA GLU A 52 -12.016 7.866 -1.224 1.00 0.58 C ATOM 804 C GLU A 52 -11.371 8.904 -0.323 1.00 0.57 C ATOM 805 O GLU A 52 -12.063 9.589 0.428 1.00 0.66 O ATOM 806 CB GLU A 52 -11.797 6.460 -0.680 1.00 0.78 C ATOM 807 CG GLU A 52 -12.340 6.252 0.726 1.00 1.39 C ATOM 808 CD GLU A 52 -11.482 6.888 1.795 1.00 2.19 C ATOM 809 OE1 GLU A 52 -10.478 6.269 2.193 1.00 2.81 O ATOM 810 OE2 GLU A 52 -11.822 8.000 2.245 1.00 2.76 O ATOM 0 H GLU A 52 -10.653 7.435 -2.754 1.00 0.49 H new ATOM 0 HA GLU A 52 -13.082 8.095 -1.235 1.00 0.58 H new ATOM 0 HB2 GLU A 52 -12.270 5.743 -1.351 1.00 0.78 H new ATOM 0 HB3 GLU A 52 -10.729 6.242 -0.682 1.00 0.78 H new ATOM 0 HG2 GLU A 52 -13.347 6.665 0.784 1.00 1.39 H new ATOM 0 HG3 GLU A 52 -12.421 5.183 0.923 1.00 1.39 H new ATOM 817 N ASP A 53 -10.048 9.005 -0.397 1.00 0.57 N ATOM 818 CA ASP A 53 -9.280 9.955 0.418 1.00 0.66 C ATOM 819 C ASP A 53 -10.049 11.265 0.651 1.00 0.78 C ATOM 820 O ASP A 53 -9.932 11.882 1.710 1.00 0.99 O ATOM 821 CB ASP A 53 -7.918 10.233 -0.233 1.00 0.69 C ATOM 822 CG ASP A 53 -8.006 11.055 -1.508 1.00 1.27 C ATOM 823 OD1 ASP A 53 -9.134 11.244 -2.010 1.00 2.12 O ATOM 824 OD2 ASP A 53 -6.960 11.529 -1.988 1.00 1.61 O ATOM 0 H ASP A 53 -9.475 8.435 -1.019 1.00 0.57 H new ATOM 0 HA ASP A 53 -9.119 9.499 1.395 1.00 0.66 H new ATOM 0 HB2 ASP A 53 -7.283 10.756 0.483 1.00 0.69 H new ATOM 0 HB3 ASP A 53 -7.432 9.283 -0.456 1.00 0.69 H new ATOM 829 N GLY A 54 -10.852 11.667 -0.332 1.00 0.76 N ATOM 830 CA GLY A 54 -11.645 12.876 -0.205 1.00 0.99 C ATOM 831 C GLY A 54 -12.957 12.616 0.514 1.00 1.06 C ATOM 832 O GLY A 54 -13.345 13.367 1.405 1.00 1.27 O ATOM 0 H GLY A 54 -10.967 11.174 -1.217 1.00 0.76 H new ATOM 0 HA2 GLY A 54 -11.075 13.629 0.339 1.00 0.99 H new ATOM 0 HA3 GLY A 54 -11.848 13.284 -1.195 1.00 0.99 H new ATOM 836 N LEU A 55 -13.632 11.536 0.131 1.00 0.96 N ATOM 837 CA LEU A 55 -14.900 11.158 0.748 1.00 1.08 C ATOM 838 C LEU A 55 -14.693 10.752 2.206 1.00 1.17 C ATOM 839 O LEU A 55 -14.901 11.546 3.122 1.00 1.46 O ATOM 840 CB LEU A 55 -15.534 10.003 -0.032 1.00 1.14 C ATOM 841 CG LEU A 55 -16.163 10.392 -1.375 1.00 1.50 C ATOM 842 CD1 LEU A 55 -15.198 11.224 -2.204 1.00 2.32 C ATOM 843 CD2 LEU A 55 -16.581 9.145 -2.141 1.00 2.04 C ATOM 0 H LEU A 55 -13.320 10.905 -0.607 1.00 0.96 H new ATOM 0 HA LEU A 55 -15.568 12.019 0.723 1.00 1.08 H new ATOM 0 HB2 LEU A 55 -14.772 9.245 -0.212 1.00 1.14 H new ATOM 0 HB3 LEU A 55 -16.301 9.542 0.591 1.00 1.14 H new ATOM 0 HG LEU A 55 -17.048 10.996 -1.177 1.00 1.50 H new ATOM 0 HD11 LEU A 55 -15.667 11.488 -3.152 1.00 2.32 H new ATOM 0 HD12 LEU A 55 -14.942 12.133 -1.660 1.00 2.32 H new ATOM 0 HD13 LEU A 55 -14.292 10.648 -2.395 1.00 2.32 H new ATOM 0 HD21 LEU A 55 -17.026 9.435 -3.093 1.00 2.04 H new ATOM 0 HD22 LEU A 55 -15.707 8.521 -2.325 1.00 2.04 H new ATOM 0 HD23 LEU A 55 -17.310 8.585 -1.555 1.00 2.04 H new ATOM 855 N GLU A 56 -14.266 9.510 2.403 1.00 1.14 N ATOM 856 CA GLU A 56 -14.007 8.980 3.735 1.00 1.35 C ATOM 857 C GLU A 56 -12.664 9.470 4.266 1.00 1.40 C ATOM 858 O GLU A 56 -11.785 8.665 4.572 1.00 1.53 O ATOM 859 CB GLU A 56 -14.021 7.449 3.721 1.00 1.50 C ATOM 860 CG GLU A 56 -15.371 6.843 4.058 1.00 2.03 C ATOM 861 CD GLU A 56 -15.315 5.331 4.180 1.00 2.47 C ATOM 862 OE1 GLU A 56 -14.522 4.832 5.005 1.00 2.88 O ATOM 863 OE2 GLU A 56 -16.067 4.648 3.456 1.00 2.96 O ATOM 0 H GLU A 56 -14.091 8.846 1.649 1.00 1.14 H new ATOM 0 HA GLU A 56 -14.799 9.339 4.392 1.00 1.35 H new ATOM 0 HB2 GLU A 56 -13.714 7.102 2.734 1.00 1.50 H new ATOM 0 HB3 GLU A 56 -13.281 7.082 4.433 1.00 1.50 H new ATOM 0 HG2 GLU A 56 -15.732 7.267 4.995 1.00 2.03 H new ATOM 0 HG3 GLU A 56 -16.091 7.116 3.286 1.00 2.03 H new ATOM 870 N TYR A 57 -12.508 10.790 4.362 1.00 1.40 N ATOM 871 CA TYR A 57 -11.262 11.395 4.849 1.00 1.54 C ATOM 872 C TYR A 57 -10.641 10.585 5.990 1.00 1.86 C ATOM 873 O TYR A 57 -11.323 10.397 7.020 1.00 2.28 O ATOM 874 CB TYR A 57 -11.529 12.817 5.341 1.00 1.67 C ATOM 875 CG TYR A 57 -11.801 13.826 4.250 1.00 2.04 C ATOM 876 CD1 TYR A 57 -10.804 14.197 3.355 1.00 2.75 C ATOM 877 CD2 TYR A 57 -13.048 14.427 4.131 1.00 2.29 C ATOM 878 CE1 TYR A 57 -11.046 15.134 2.369 1.00 3.60 C ATOM 879 CE2 TYR A 57 -13.297 15.365 3.146 1.00 3.06 C ATOM 880 CZ TYR A 57 -12.292 15.715 2.269 1.00 3.70 C ATOM 881 OH TYR A 57 -12.537 16.649 1.288 1.00 4.67 O ATOM 882 OXT TYR A 57 -9.482 10.148 5.841 1.00 2.26 O ATOM 0 H TYR A 57 -13.229 11.465 4.109 1.00 1.40 H new ATOM 0 HA TYR A 57 -10.561 11.407 4.014 1.00 1.54 H new ATOM 0 HB2 TYR A 57 -12.382 12.797 6.019 1.00 1.67 H new ATOM 0 HB3 TYR A 57 -10.669 13.153 5.921 1.00 1.67 H new ATOM 0 HD1 TYR A 57 -9.826 13.746 3.432 1.00 2.75 H new ATOM 0 HD2 TYR A 57 -13.836 14.157 4.819 1.00 2.29 H new ATOM 0 HE1 TYR A 57 -10.262 15.410 1.679 1.00 3.60 H new ATOM 0 HE2 TYR A 57 -14.273 15.821 3.064 1.00 3.06 H new ATOM 0 HH TYR A 57 -13.464 16.959 1.355 1.00 4.67 H new TER 892 TYR A 57