USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 411 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 7 TYR OH : rot -68:sc= -2.98 USER MOD Single : A 16 LYS NZ :NH3+ -173:sc= -4.4! (180deg=-4.69!) USER MOD Single : A 19 LYS NZ :NH3+ -167:sc= -0.0208 (180deg=-0.207) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 103:sc= -5.61! USER MOD Single : A 30 LYS NZ :NH3+ 167:sc= -0.0295 (180deg=-0.222) USER MOD Single : A 35 CYS SG : rot -147:sc= -0.411 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HE2:sc= -12! C(o=-12!,f=-9.8!) USER MOD Single : A 49 LYS NZ :NH3+ -110:sc= -2.52! (180deg=-5.34!) USER MOD Single : A 51 TYR OH : rot -95:sc= -0.0204! USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 -18.928 8.359 2.996 1.00 1.80 N ATOM 39 CA VAL A 4 -19.811 9.297 2.318 1.00 1.52 C ATOM 40 C VAL A 4 -20.856 8.581 1.461 1.00 1.35 C ATOM 41 O VAL A 4 -22.049 8.608 1.764 1.00 1.75 O ATOM 42 CB VAL A 4 -19.009 10.284 1.437 1.00 1.48 C ATOM 43 CG1 VAL A 4 -19.942 11.216 0.674 1.00 2.08 C ATOM 44 CG2 VAL A 4 -18.049 11.086 2.298 1.00 1.97 C ATOM 0 HA VAL A 4 -20.330 9.854 3.098 1.00 1.52 H new ATOM 0 HB VAL A 4 -18.438 9.709 0.709 1.00 1.48 H new ATOM 0 HG11 VAL A 4 -19.353 11.900 0.062 1.00 2.08 H new ATOM 0 HG12 VAL A 4 -20.598 10.628 0.032 1.00 2.08 H new ATOM 0 HG13 VAL A 4 -20.543 11.788 1.381 1.00 2.08 H new ATOM 0 HG21 VAL A 4 -17.488 11.778 1.670 1.00 1.97 H new ATOM 0 HG22 VAL A 4 -18.611 11.647 3.044 1.00 1.97 H new ATOM 0 HG23 VAL A 4 -17.357 10.409 2.799 1.00 1.97 H new ATOM 54 N PHE A 5 -20.396 7.962 0.378 1.00 1.32 N ATOM 55 CA PHE A 5 -21.275 7.269 -0.529 1.00 1.88 C ATOM 56 C PHE A 5 -21.769 5.994 0.142 1.00 1.68 C ATOM 57 O PHE A 5 -21.829 5.912 1.370 1.00 1.78 O ATOM 58 CB PHE A 5 -20.518 6.966 -1.828 1.00 2.50 C ATOM 59 CG PHE A 5 -21.387 6.962 -3.056 1.00 2.99 C ATOM 60 CD1 PHE A 5 -22.137 8.078 -3.401 1.00 3.34 C ATOM 61 CD2 PHE A 5 -21.467 5.833 -3.857 1.00 3.37 C ATOM 62 CE1 PHE A 5 -22.944 8.068 -4.522 1.00 4.01 C ATOM 63 CE2 PHE A 5 -22.273 5.819 -4.980 1.00 3.96 C ATOM 64 CZ PHE A 5 -22.978 6.970 -5.337 1.00 4.27 C ATOM 0 H PHE A 5 -19.411 7.932 0.115 1.00 1.32 H new ATOM 0 HA PHE A 5 -22.140 7.884 -0.777 1.00 1.88 H new ATOM 0 HB2 PHE A 5 -19.728 7.706 -1.957 1.00 2.50 H new ATOM 0 HB3 PHE A 5 -20.033 5.994 -1.736 1.00 2.50 H new ATOM 0 HD1 PHE A 5 -22.089 8.964 -2.786 1.00 3.34 H new ATOM 0 HD2 PHE A 5 -20.893 4.955 -3.601 1.00 3.37 H new ATOM 0 HE1 PHE A 5 -23.550 8.930 -4.756 1.00 4.01 H new ATOM 0 HE2 PHE A 5 -22.357 4.923 -5.578 1.00 3.96 H new ATOM 0 HZ PHE A 5 -23.548 6.993 -6.254 1.00 4.27 H new ATOM 74 N GLU A 6 -22.067 4.990 -0.659 1.00 1.60 N ATOM 75 CA GLU A 6 -22.490 3.705 -0.155 1.00 1.52 C ATOM 76 C GLU A 6 -21.296 3.002 0.476 1.00 1.24 C ATOM 77 O GLU A 6 -21.349 2.522 1.607 1.00 1.24 O ATOM 78 CB GLU A 6 -23.019 2.894 -1.314 1.00 1.66 C ATOM 79 CG GLU A 6 -24.418 3.296 -1.742 1.00 2.10 C ATOM 80 CD GLU A 6 -24.561 4.791 -1.951 1.00 2.44 C ATOM 81 OE1 GLU A 6 -23.861 5.337 -2.829 1.00 2.75 O ATOM 82 OE2 GLU A 6 -25.372 5.415 -1.237 1.00 2.84 O ATOM 0 H GLU A 6 -22.022 5.045 -1.676 1.00 1.60 H new ATOM 0 HA GLU A 6 -23.270 3.822 0.598 1.00 1.52 H new ATOM 0 HB2 GLU A 6 -22.343 3.002 -2.162 1.00 1.66 H new ATOM 0 HB3 GLU A 6 -23.020 1.839 -1.039 1.00 1.66 H new ATOM 0 HG2 GLU A 6 -24.673 2.778 -2.667 1.00 2.10 H new ATOM 0 HG3 GLU A 6 -25.132 2.969 -0.986 1.00 2.10 H new ATOM 89 N TYR A 7 -20.212 2.981 -0.289 1.00 1.11 N ATOM 90 CA TYR A 7 -18.954 2.385 0.123 1.00 0.94 C ATOM 91 C TYR A 7 -19.058 0.868 0.296 1.00 0.89 C ATOM 92 O TYR A 7 -18.529 0.306 1.256 1.00 1.24 O ATOM 93 CB TYR A 7 -18.440 3.046 1.404 1.00 1.04 C ATOM 94 CG TYR A 7 -17.052 3.646 1.265 1.00 0.98 C ATOM 95 CD1 TYR A 7 -16.141 3.159 0.329 1.00 0.85 C ATOM 96 CD2 TYR A 7 -16.648 4.702 2.074 1.00 1.26 C ATOM 97 CE1 TYR A 7 -14.881 3.703 0.206 1.00 1.02 C ATOM 98 CE2 TYR A 7 -15.387 5.252 1.953 1.00 1.37 C ATOM 99 CZ TYR A 7 -14.510 4.748 1.019 1.00 1.27 C ATOM 100 OH TYR A 7 -13.254 5.291 0.895 1.00 1.49 O ATOM 0 H TYR A 7 -20.185 3.384 -1.226 1.00 1.11 H new ATOM 0 HA TYR A 7 -18.235 2.564 -0.677 1.00 0.94 H new ATOM 0 HB2 TYR A 7 -19.137 3.829 1.703 1.00 1.04 H new ATOM 0 HB3 TYR A 7 -18.428 2.307 2.205 1.00 1.04 H new ATOM 0 HD1 TYR A 7 -16.428 2.339 -0.312 1.00 0.85 H new ATOM 0 HD2 TYR A 7 -17.332 5.099 2.810 1.00 1.26 H new ATOM 0 HE1 TYR A 7 -14.189 3.311 -0.525 1.00 1.02 H new ATOM 0 HE2 TYR A 7 -15.090 6.074 2.588 1.00 1.37 H new ATOM 0 HH TYR A 7 -12.585 4.638 1.188 1.00 1.49 H new ATOM 110 N ALA A 8 -19.713 0.212 -0.657 1.00 0.77 N ATOM 111 CA ALA A 8 -19.864 -1.235 -0.648 1.00 0.72 C ATOM 112 C ALA A 8 -19.224 -1.785 -1.911 1.00 0.62 C ATOM 113 O ALA A 8 -19.852 -2.507 -2.686 1.00 0.69 O ATOM 114 CB ALA A 8 -21.331 -1.625 -0.565 1.00 0.89 C ATOM 0 H ALA A 8 -20.153 0.670 -1.455 1.00 0.77 H new ATOM 0 HA ALA A 8 -19.372 -1.656 0.229 1.00 0.72 H new ATOM 0 HB1 ALA A 8 -21.419 -2.711 -0.560 1.00 0.89 H new ATOM 0 HB2 ALA A 8 -21.764 -1.221 0.351 1.00 0.89 H new ATOM 0 HB3 ALA A 8 -21.864 -1.222 -1.426 1.00 0.89 H new ATOM 120 N GLU A 9 -17.972 -1.397 -2.123 1.00 0.57 N ATOM 121 CA GLU A 9 -17.229 -1.794 -3.296 1.00 0.59 C ATOM 122 C GLU A 9 -17.272 -3.296 -3.464 1.00 0.51 C ATOM 123 O GLU A 9 -17.541 -3.812 -4.549 1.00 0.56 O ATOM 124 CB GLU A 9 -15.760 -1.368 -3.205 1.00 0.71 C ATOM 125 CG GLU A 9 -15.437 -0.297 -2.192 1.00 0.64 C ATOM 126 CD GLU A 9 -16.284 0.943 -2.381 1.00 0.75 C ATOM 127 OE1 GLU A 9 -15.900 1.809 -3.196 1.00 1.19 O ATOM 128 OE2 GLU A 9 -17.352 1.023 -1.751 1.00 1.28 O ATOM 0 H GLU A 9 -17.450 -0.799 -1.482 1.00 0.57 H new ATOM 0 HA GLU A 9 -17.695 -1.300 -4.149 1.00 0.59 H new ATOM 0 HB2 GLU A 9 -15.162 -2.249 -2.974 1.00 0.71 H new ATOM 0 HB3 GLU A 9 -15.444 -1.017 -4.187 1.00 0.71 H new ATOM 0 HG2 GLU A 9 -15.592 -0.691 -1.188 1.00 0.64 H new ATOM 0 HG3 GLU A 9 -14.383 -0.031 -2.271 1.00 0.64 H new ATOM 135 N VAL A 10 -16.986 -3.983 -2.368 1.00 0.43 N ATOM 136 CA VAL A 10 -16.965 -5.433 -2.345 1.00 0.42 C ATOM 137 C VAL A 10 -16.194 -5.974 -3.533 1.00 0.46 C ATOM 138 O VAL A 10 -16.513 -7.023 -4.087 1.00 0.53 O ATOM 139 CB VAL A 10 -18.398 -5.952 -2.329 1.00 0.52 C ATOM 140 CG1 VAL A 10 -19.089 -5.790 -3.680 1.00 0.94 C ATOM 141 CG2 VAL A 10 -18.461 -7.388 -1.833 1.00 1.06 C ATOM 0 H VAL A 10 -16.763 -3.549 -1.472 1.00 0.43 H new ATOM 0 HA VAL A 10 -16.456 -5.778 -1.445 1.00 0.42 H new ATOM 0 HB VAL A 10 -18.952 -5.334 -1.622 1.00 0.52 H new ATOM 0 HG11 VAL A 10 -20.107 -6.175 -3.616 1.00 0.94 H new ATOM 0 HG12 VAL A 10 -19.116 -4.734 -3.951 1.00 0.94 H new ATOM 0 HG13 VAL A 10 -18.538 -6.345 -4.439 1.00 0.94 H new ATOM 0 HG21 VAL A 10 -19.497 -7.728 -1.834 1.00 1.06 H new ATOM 0 HG22 VAL A 10 -17.869 -8.026 -2.489 1.00 1.06 H new ATOM 0 HG23 VAL A 10 -18.062 -7.441 -0.820 1.00 1.06 H new ATOM 151 N ASP A 11 -15.175 -5.218 -3.901 1.00 0.45 N ATOM 152 CA ASP A 11 -14.298 -5.535 -5.030 1.00 0.53 C ATOM 153 C ASP A 11 -13.529 -4.293 -5.512 1.00 0.54 C ATOM 154 O ASP A 11 -12.545 -4.414 -6.241 1.00 0.68 O ATOM 155 CB ASP A 11 -15.089 -6.125 -6.207 1.00 0.64 C ATOM 156 CG ASP A 11 -15.082 -7.643 -6.214 1.00 1.20 C ATOM 157 OD1 ASP A 11 -13.982 -8.233 -6.277 1.00 1.94 O ATOM 158 OD2 ASP A 11 -16.176 -8.242 -6.159 1.00 1.69 O ATOM 0 H ASP A 11 -14.924 -4.353 -3.422 1.00 0.45 H new ATOM 0 HA ASP A 11 -13.585 -6.278 -4.672 1.00 0.53 H new ATOM 0 HB2 ASP A 11 -16.119 -5.771 -6.162 1.00 0.64 H new ATOM 0 HB3 ASP A 11 -14.667 -5.759 -7.143 1.00 0.64 H new ATOM 163 N GLU A 12 -14.019 -3.099 -5.154 1.00 0.49 N ATOM 164 CA GLU A 12 -13.410 -1.845 -5.611 1.00 0.54 C ATOM 165 C GLU A 12 -12.955 -0.930 -4.468 1.00 0.50 C ATOM 166 O GLU A 12 -13.582 0.085 -4.202 1.00 0.60 O ATOM 167 CB GLU A 12 -14.426 -1.103 -6.459 1.00 0.64 C ATOM 168 CG GLU A 12 -13.835 -0.521 -7.718 1.00 1.27 C ATOM 169 CD GLU A 12 -14.863 0.180 -8.583 1.00 1.74 C ATOM 170 OE1 GLU A 12 -16.048 0.213 -8.189 1.00 2.26 O ATOM 171 OE2 GLU A 12 -14.484 0.697 -9.655 1.00 2.23 O ATOM 0 H GLU A 12 -14.833 -2.976 -4.551 1.00 0.49 H new ATOM 0 HA GLU A 12 -12.516 -2.107 -6.176 1.00 0.54 H new ATOM 0 HB2 GLU A 12 -15.234 -1.784 -6.726 1.00 0.64 H new ATOM 0 HB3 GLU A 12 -14.867 -0.301 -5.868 1.00 0.64 H new ATOM 0 HG2 GLU A 12 -13.049 0.186 -7.451 1.00 1.27 H new ATOM 0 HG3 GLU A 12 -13.365 -1.318 -8.295 1.00 1.27 H new ATOM 178 N ILE A 13 -11.841 -1.293 -3.837 1.00 0.42 N ATOM 179 CA ILE A 13 -11.227 -0.540 -2.722 1.00 0.38 C ATOM 180 C ILE A 13 -12.184 0.354 -1.932 1.00 0.39 C ATOM 181 O ILE A 13 -12.724 1.334 -2.445 1.00 0.52 O ATOM 182 CB ILE A 13 -10.063 0.311 -3.231 1.00 0.48 C ATOM 183 CG1 ILE A 13 -10.509 1.190 -4.407 1.00 1.00 C ATOM 184 CG2 ILE A 13 -8.916 -0.601 -3.645 1.00 0.95 C ATOM 185 CD1 ILE A 13 -10.711 0.432 -5.702 1.00 1.56 C ATOM 0 H ILE A 13 -11.321 -2.135 -4.084 1.00 0.42 H new ATOM 0 HA ILE A 13 -10.887 -1.309 -2.028 1.00 0.38 H new ATOM 0 HB ILE A 13 -9.725 0.971 -2.432 1.00 0.48 H new ATOM 0 HG12 ILE A 13 -11.441 1.689 -4.141 1.00 1.00 H new ATOM 0 HG13 ILE A 13 -9.764 1.970 -4.567 1.00 1.00 H new ATOM 0 HG21 ILE A 13 -8.084 0.003 -4.008 1.00 0.95 H new ATOM 0 HG22 ILE A 13 -8.590 -1.188 -2.787 1.00 0.95 H new ATOM 0 HG23 ILE A 13 -9.251 -1.271 -4.437 1.00 0.95 H new ATOM 0 HD11 ILE A 13 -11.025 1.124 -6.483 1.00 1.56 H new ATOM 0 HD12 ILE A 13 -9.775 -0.045 -5.994 1.00 1.56 H new ATOM 0 HD13 ILE A 13 -11.478 -0.330 -5.562 1.00 1.56 H new ATOM 197 N VAL A 14 -12.358 0.026 -0.651 1.00 0.33 N ATOM 198 CA VAL A 14 -13.224 0.795 0.226 1.00 0.37 C ATOM 199 C VAL A 14 -12.398 1.702 1.134 1.00 0.37 C ATOM 200 O VAL A 14 -12.885 2.723 1.606 1.00 0.48 O ATOM 201 CB VAL A 14 -14.164 -0.135 1.065 1.00 0.38 C ATOM 202 CG1 VAL A 14 -13.728 -0.269 2.520 1.00 0.44 C ATOM 203 CG2 VAL A 14 -15.598 0.352 1.006 1.00 0.51 C ATOM 0 H VAL A 14 -11.906 -0.771 -0.202 1.00 0.33 H new ATOM 0 HA VAL A 14 -13.860 1.422 -0.399 1.00 0.37 H new ATOM 0 HB VAL A 14 -14.092 -1.124 0.611 1.00 0.38 H new ATOM 0 HG11 VAL A 14 -14.419 -0.926 3.048 1.00 0.44 H new ATOM 0 HG12 VAL A 14 -12.724 -0.691 2.562 1.00 0.44 H new ATOM 0 HG13 VAL A 14 -13.729 0.713 2.992 1.00 0.44 H new ATOM 0 HG21 VAL A 14 -16.232 -0.310 1.596 1.00 0.51 H new ATOM 0 HG22 VAL A 14 -15.656 1.363 1.408 1.00 0.51 H new ATOM 0 HG23 VAL A 14 -15.939 0.353 -0.029 1.00 0.51 H new ATOM 213 N GLU A 15 -11.151 1.329 1.401 1.00 0.28 N ATOM 214 CA GLU A 15 -10.342 2.163 2.272 1.00 0.30 C ATOM 215 C GLU A 15 -8.902 2.233 1.799 1.00 0.31 C ATOM 216 O GLU A 15 -8.349 1.251 1.305 1.00 0.56 O ATOM 217 CB GLU A 15 -10.411 1.687 3.709 1.00 0.33 C ATOM 218 CG GLU A 15 -9.755 2.675 4.661 1.00 0.77 C ATOM 219 CD GLU A 15 -9.840 2.242 6.110 1.00 1.01 C ATOM 220 OE1 GLU A 15 -9.347 1.140 6.432 1.00 1.34 O ATOM 221 OE2 GLU A 15 -10.401 3.003 6.926 1.00 1.44 O ATOM 0 H GLU A 15 -10.696 0.490 1.043 1.00 0.28 H new ATOM 0 HA GLU A 15 -10.756 3.170 2.228 1.00 0.30 H new ATOM 0 HB2 GLU A 15 -11.453 1.543 3.995 1.00 0.33 H new ATOM 0 HB3 GLU A 15 -9.920 0.718 3.795 1.00 0.33 H new ATOM 0 HG2 GLU A 15 -8.708 2.798 4.385 1.00 0.77 H new ATOM 0 HG3 GLU A 15 -10.230 3.650 4.550 1.00 0.77 H new ATOM 228 N LYS A 16 -8.319 3.431 1.879 1.00 0.26 N ATOM 229 CA LYS A 16 -6.964 3.656 1.375 1.00 0.29 C ATOM 230 C LYS A 16 -6.382 4.993 1.853 1.00 0.47 C ATOM 231 O LYS A 16 -7.111 5.978 1.954 1.00 0.82 O ATOM 232 CB LYS A 16 -6.986 3.613 -0.147 1.00 0.45 C ATOM 233 CG LYS A 16 -8.355 3.385 -0.826 1.00 0.89 C ATOM 234 CD LYS A 16 -9.318 4.545 -0.623 1.00 1.44 C ATOM 235 CE LYS A 16 -10.639 4.272 -1.325 1.00 2.23 C ATOM 236 NZ LYS A 16 -10.429 3.781 -2.713 1.00 3.04 N ATOM 0 H LYS A 16 -8.761 4.255 2.286 1.00 0.26 H new ATOM 0 HA LYS A 16 -6.322 2.868 1.768 1.00 0.29 H new ATOM 0 HB2 LYS A 16 -6.577 4.553 -0.518 1.00 0.45 H new ATOM 0 HB3 LYS A 16 -6.311 2.821 -0.473 1.00 0.45 H new ATOM 0 HG2 LYS A 16 -8.203 3.228 -1.894 1.00 0.89 H new ATOM 0 HG3 LYS A 16 -8.804 2.474 -0.430 1.00 0.89 H new ATOM 0 HD2 LYS A 16 -9.491 4.699 0.442 1.00 1.44 H new ATOM 0 HD3 LYS A 16 -8.877 5.463 -1.011 1.00 1.44 H new ATOM 0 HE2 LYS A 16 -11.207 3.534 -0.759 1.00 2.23 H new ATOM 0 HE3 LYS A 16 -11.235 5.184 -1.347 1.00 2.23 H new ATOM 0 HZ1 LYS A 16 -11.345 3.718 -3.201 1.00 3.04 H new ATOM 0 HZ2 LYS A 16 -9.809 4.441 -3.224 1.00 3.04 H new ATOM 0 HZ3 LYS A 16 -9.986 2.840 -2.685 1.00 3.04 H new ATOM 250 N ARG A 17 -5.061 5.035 2.133 1.00 0.44 N ATOM 251 CA ARG A 17 -4.425 6.281 2.584 1.00 0.63 C ATOM 252 C ARG A 17 -2.960 6.077 2.915 1.00 1.08 C ATOM 253 O ARG A 17 -2.093 6.859 2.524 1.00 1.89 O ATOM 254 CB ARG A 17 -5.154 6.848 3.807 1.00 1.24 C ATOM 255 CG ARG A 17 -5.203 5.887 4.983 1.00 2.28 C ATOM 256 CD ARG A 17 -5.964 6.483 6.157 1.00 3.13 C ATOM 257 NE ARG A 17 -5.984 5.584 7.308 1.00 3.73 N ATOM 258 CZ ARG A 17 -6.590 5.873 8.456 1.00 4.40 C ATOM 259 NH1 ARG A 17 -7.226 7.028 8.597 1.00 4.67 N ATOM 260 NH2 ARG A 17 -6.563 5.007 9.460 1.00 5.19 N ATOM 0 H ARG A 17 -4.431 4.237 2.056 1.00 0.44 H new ATOM 0 HA ARG A 17 -4.493 6.992 1.760 1.00 0.63 H new ATOM 0 HB2 ARG A 17 -4.660 7.768 4.120 1.00 1.24 H new ATOM 0 HB3 ARG A 17 -6.172 7.114 3.522 1.00 1.24 H new ATOM 0 HG2 ARG A 17 -5.679 4.956 4.674 1.00 2.28 H new ATOM 0 HG3 ARG A 17 -4.188 5.638 5.294 1.00 2.28 H new ATOM 0 HD2 ARG A 17 -5.505 7.429 6.444 1.00 3.13 H new ATOM 0 HD3 ARG A 17 -6.987 6.704 5.852 1.00 3.13 H new ATOM 0 HE ARG A 17 -5.507 4.686 7.227 1.00 3.73 H new ATOM 0 HH11 ARG A 17 -7.250 7.694 7.825 1.00 4.67 H new ATOM 0 HH12 ARG A 17 -7.691 7.250 9.477 1.00 4.67 H new ATOM 0 HH21 ARG A 17 -6.077 4.117 9.353 1.00 5.19 H new ATOM 0 HH22 ARG A 17 -7.029 5.231 10.339 1.00 5.19 H new ATOM 274 N GLY A 18 -2.711 5.014 3.630 1.00 1.31 N ATOM 275 CA GLY A 18 -1.367 4.656 4.033 1.00 2.00 C ATOM 276 C GLY A 18 -0.551 5.822 4.554 1.00 2.22 C ATOM 277 O GLY A 18 -1.089 6.800 5.075 1.00 2.45 O ATOM 0 H GLY A 18 -3.431 4.367 3.953 1.00 1.31 H new ATOM 0 HA2 GLY A 18 -1.422 3.890 4.806 1.00 2.00 H new ATOM 0 HA3 GLY A 18 -0.849 4.214 3.182 1.00 2.00 H new ATOM 281 N LYS A 19 0.764 5.700 4.402 1.00 2.48 N ATOM 282 CA LYS A 19 1.704 6.722 4.845 1.00 2.97 C ATOM 283 C LYS A 19 2.279 7.476 3.647 1.00 2.66 C ATOM 284 O LYS A 19 1.665 7.518 2.581 1.00 2.54 O ATOM 285 CB LYS A 19 2.829 6.068 5.656 1.00 3.46 C ATOM 286 CG LYS A 19 2.328 5.185 6.788 1.00 4.17 C ATOM 287 CD LYS A 19 3.480 4.540 7.544 1.00 4.98 C ATOM 288 CE LYS A 19 2.980 3.646 8.667 1.00 5.96 C ATOM 289 NZ LYS A 19 2.205 4.408 9.684 1.00 6.54 N ATOM 0 H LYS A 19 1.207 4.890 3.968 1.00 2.48 H new ATOM 0 HA LYS A 19 1.179 7.438 5.477 1.00 2.97 H new ATOM 0 HB2 LYS A 19 3.448 5.470 4.987 1.00 3.46 H new ATOM 0 HB3 LYS A 19 3.468 6.848 6.070 1.00 3.46 H new ATOM 0 HG2 LYS A 19 1.728 5.780 7.476 1.00 4.17 H new ATOM 0 HG3 LYS A 19 1.677 4.410 6.385 1.00 4.17 H new ATOM 0 HD2 LYS A 19 4.086 3.954 6.854 1.00 4.98 H new ATOM 0 HD3 LYS A 19 4.126 5.316 7.956 1.00 4.98 H new ATOM 0 HE2 LYS A 19 2.354 2.857 8.251 1.00 5.96 H new ATOM 0 HE3 LYS A 19 3.828 3.159 9.148 1.00 5.96 H new ATOM 0 HZ1 LYS A 19 2.072 3.820 10.531 1.00 6.54 H new ATOM 0 HZ2 LYS A 19 2.724 5.272 9.940 1.00 6.54 H new ATOM 0 HZ3 LYS A 19 1.277 4.665 9.292 1.00 6.54 H new ATOM 303 N GLY A 20 3.457 8.071 3.823 1.00 2.95 N ATOM 304 CA GLY A 20 4.081 8.808 2.747 1.00 3.08 C ATOM 305 C GLY A 20 4.727 7.901 1.716 1.00 2.93 C ATOM 306 O GLY A 20 4.845 8.266 0.546 1.00 3.38 O ATOM 0 H GLY A 20 3.987 8.053 4.694 1.00 2.95 H new ATOM 0 HA2 GLY A 20 3.333 9.433 2.258 1.00 3.08 H new ATOM 0 HA3 GLY A 20 4.835 9.478 3.160 1.00 3.08 H new ATOM 310 N LYS A 21 5.163 6.722 2.154 1.00 2.71 N ATOM 311 CA LYS A 21 5.819 5.776 1.249 1.00 2.99 C ATOM 312 C LYS A 21 5.380 4.338 1.514 1.00 2.67 C ATOM 313 O LYS A 21 6.139 3.397 1.286 1.00 3.19 O ATOM 314 CB LYS A 21 7.340 5.885 1.371 1.00 3.64 C ATOM 315 CG LYS A 21 7.885 7.242 0.961 1.00 4.42 C ATOM 316 CD LYS A 21 9.405 7.265 0.995 1.00 5.23 C ATOM 317 CE LYS A 21 9.952 8.603 0.525 1.00 5.87 C ATOM 318 NZ LYS A 21 11.440 8.620 0.508 1.00 6.40 N ATOM 0 H LYS A 21 5.076 6.400 3.118 1.00 2.71 H new ATOM 0 HA LYS A 21 5.518 6.037 0.235 1.00 2.99 H new ATOM 0 HB2 LYS A 21 7.629 5.683 2.402 1.00 3.64 H new ATOM 0 HB3 LYS A 21 7.802 5.115 0.753 1.00 3.64 H new ATOM 0 HG2 LYS A 21 7.539 7.486 -0.043 1.00 4.42 H new ATOM 0 HG3 LYS A 21 7.493 8.009 1.629 1.00 4.42 H new ATOM 0 HD2 LYS A 21 9.750 7.065 2.009 1.00 5.23 H new ATOM 0 HD3 LYS A 21 9.796 6.468 0.362 1.00 5.23 H new ATOM 0 HE2 LYS A 21 9.575 8.818 -0.475 1.00 5.87 H new ATOM 0 HE3 LYS A 21 9.587 9.394 1.180 1.00 5.87 H new ATOM 0 HZ1 LYS A 21 11.773 9.550 0.182 1.00 6.40 H new ATOM 0 HZ2 LYS A 21 11.800 8.440 1.467 1.00 6.40 H new ATOM 0 HZ3 LYS A 21 11.788 7.882 -0.137 1.00 6.40 H new ATOM 332 N ASP A 22 4.146 4.181 1.971 1.00 2.05 N ATOM 333 CA ASP A 22 3.577 2.868 2.252 1.00 1.82 C ATOM 334 C ASP A 22 2.075 2.993 2.342 1.00 1.49 C ATOM 335 O ASP A 22 1.529 3.505 3.317 1.00 1.91 O ATOM 336 CB ASP A 22 4.122 2.273 3.558 1.00 2.35 C ATOM 337 CG ASP A 22 5.632 2.127 3.574 1.00 2.77 C ATOM 338 OD1 ASP A 22 6.326 3.159 3.685 1.00 3.28 O ATOM 339 OD2 ASP A 22 6.123 0.983 3.473 1.00 3.13 O ATOM 0 H ASP A 22 3.511 4.957 2.158 1.00 2.05 H new ATOM 0 HA ASP A 22 3.859 2.196 1.442 1.00 1.82 H new ATOM 0 HB2 ASP A 22 3.818 2.906 4.391 1.00 2.35 H new ATOM 0 HB3 ASP A 22 3.669 1.295 3.719 1.00 2.35 H new ATOM 344 N VAL A 23 1.423 2.546 1.295 1.00 0.98 N ATOM 345 CA VAL A 23 -0.020 2.621 1.197 1.00 0.77 C ATOM 346 C VAL A 23 -0.562 1.401 0.489 1.00 0.57 C ATOM 347 O VAL A 23 0.180 0.590 -0.064 1.00 0.70 O ATOM 348 CB VAL A 23 -0.452 3.850 0.380 1.00 0.90 C ATOM 349 CG1 VAL A 23 -1.834 4.324 0.802 1.00 1.50 C ATOM 350 CG2 VAL A 23 0.561 4.985 0.481 1.00 1.54 C ATOM 0 H VAL A 23 1.875 2.120 0.486 1.00 0.98 H new ATOM 0 HA VAL A 23 -0.409 2.686 2.213 1.00 0.77 H new ATOM 0 HB VAL A 23 -0.496 3.543 -0.665 1.00 0.90 H new ATOM 0 HG11 VAL A 23 -2.117 5.194 0.210 1.00 1.50 H new ATOM 0 HG12 VAL A 23 -2.558 3.525 0.641 1.00 1.50 H new ATOM 0 HG13 VAL A 23 -1.820 4.593 1.858 1.00 1.50 H new ATOM 0 HG21 VAL A 23 0.217 5.833 -0.111 1.00 1.54 H new ATOM 0 HG22 VAL A 23 0.665 5.288 1.523 1.00 1.54 H new ATOM 0 HG23 VAL A 23 1.526 4.646 0.103 1.00 1.54 H new ATOM 360 N GLU A 24 -1.866 1.307 0.499 1.00 0.53 N ATOM 361 CA GLU A 24 -2.562 0.249 -0.136 1.00 0.45 C ATOM 362 C GLU A 24 -4.070 0.524 -0.132 1.00 0.44 C ATOM 363 O GLU A 24 -4.621 1.240 0.702 1.00 0.47 O ATOM 364 CB GLU A 24 -2.165 -1.086 0.481 1.00 0.66 C ATOM 365 CG GLU A 24 -2.400 -1.158 1.978 1.00 1.82 C ATOM 366 CD GLU A 24 -1.804 -2.403 2.609 1.00 2.49 C ATOM 367 OE1 GLU A 24 -2.112 -3.514 2.127 1.00 2.95 O ATOM 368 OE2 GLU A 24 -1.032 -2.272 3.583 1.00 3.03 O ATOM 0 H GLU A 24 -2.474 1.983 0.961 1.00 0.53 H new ATOM 0 HA GLU A 24 -2.277 0.188 -1.186 1.00 0.45 H new ATOM 0 HB2 GLU A 24 -2.728 -1.883 -0.005 1.00 0.66 H new ATOM 0 HB3 GLU A 24 -1.110 -1.271 0.278 1.00 0.66 H new ATOM 0 HG2 GLU A 24 -1.970 -0.275 2.451 1.00 1.82 H new ATOM 0 HG3 GLU A 24 -3.472 -1.135 2.174 1.00 1.82 H new ATOM 375 N TYR A 25 -4.656 -0.004 -1.203 1.00 0.44 N ATOM 376 CA TYR A 25 -6.035 0.192 -1.528 1.00 0.46 C ATOM 377 C TYR A 25 -6.734 -1.142 -1.713 1.00 0.50 C ATOM 378 O TYR A 25 -6.542 -1.845 -2.705 1.00 0.76 O ATOM 379 CB TYR A 25 -6.063 1.091 -2.801 1.00 0.46 C ATOM 380 CG TYR A 25 -5.167 2.313 -2.629 1.00 0.41 C ATOM 381 CD1 TYR A 25 -3.810 2.180 -2.532 1.00 0.42 C ATOM 382 CD2 TYR A 25 -5.678 3.600 -2.679 1.00 0.48 C ATOM 383 CE1 TYR A 25 -2.988 3.269 -2.502 1.00 0.46 C ATOM 384 CE2 TYR A 25 -4.866 4.700 -2.632 1.00 0.56 C ATOM 385 CZ TYR A 25 -3.580 4.516 -2.080 1.00 0.49 C ATOM 386 OH TYR A 25 -2.676 5.626 -2.524 1.00 0.67 O ATOM 0 H TYR A 25 -4.160 -0.591 -1.874 1.00 0.44 H new ATOM 0 HA TYR A 25 -6.582 0.687 -0.726 1.00 0.46 H new ATOM 0 HB2 TYR A 25 -5.734 0.514 -3.665 1.00 0.46 H new ATOM 0 HB3 TYR A 25 -7.085 1.411 -3.002 1.00 0.46 H new ATOM 0 HD1 TYR A 25 -3.379 1.191 -2.478 1.00 0.42 H new ATOM 0 HD2 TYR A 25 -6.746 3.738 -2.757 1.00 0.48 H new ATOM 0 HE1 TYR A 25 -1.947 3.201 -2.780 1.00 0.46 H new ATOM 0 HE2 TYR A 25 -5.193 5.662 -2.999 1.00 0.56 H new ATOM 0 HH TYR A 25 -3.058 6.063 -3.314 1.00 0.67 H new ATOM 396 N LEU A 26 -7.527 -1.490 -0.685 1.00 0.29 N ATOM 397 CA LEU A 26 -8.254 -2.758 -0.642 1.00 0.30 C ATOM 398 C LEU A 26 -8.903 -2.987 0.725 1.00 0.25 C ATOM 399 O LEU A 26 -8.311 -3.612 1.599 1.00 0.35 O ATOM 400 CB LEU A 26 -7.276 -3.883 -0.938 1.00 0.43 C ATOM 401 CG LEU A 26 -7.530 -4.687 -2.210 1.00 0.86 C ATOM 402 CD1 LEU A 26 -6.317 -5.541 -2.545 1.00 1.45 C ATOM 403 CD2 LEU A 26 -8.758 -5.566 -2.048 1.00 1.65 C ATOM 0 H LEU A 26 -7.678 -0.899 0.133 1.00 0.29 H new ATOM 0 HA LEU A 26 -9.051 -2.733 -1.386 1.00 0.30 H new ATOM 0 HB2 LEU A 26 -6.274 -3.458 -0.997 1.00 0.43 H new ATOM 0 HB3 LEU A 26 -7.281 -4.571 -0.093 1.00 0.43 H new ATOM 0 HG LEU A 26 -7.707 -3.989 -3.029 1.00 0.86 H new ATOM 0 HD11 LEU A 26 -6.512 -6.109 -3.455 1.00 1.45 H new ATOM 0 HD12 LEU A 26 -5.450 -4.898 -2.698 1.00 1.45 H new ATOM 0 HD13 LEU A 26 -6.118 -6.229 -1.723 1.00 1.45 H new ATOM 0 HD21 LEU A 26 -8.924 -6.132 -2.965 1.00 1.65 H new ATOM 0 HD22 LEU A 26 -8.605 -6.256 -1.218 1.00 1.65 H new ATOM 0 HD23 LEU A 26 -9.628 -4.942 -1.845 1.00 1.65 H new ATOM 415 N VAL A 27 -10.130 -2.508 0.915 1.00 0.22 N ATOM 416 CA VAL A 27 -10.810 -2.716 2.192 1.00 0.23 C ATOM 417 C VAL A 27 -12.305 -3.020 1.985 1.00 0.22 C ATOM 418 O VAL A 27 -13.142 -2.779 2.851 1.00 0.33 O ATOM 419 CB VAL A 27 -10.555 -1.530 3.130 1.00 0.30 C ATOM 420 CG1 VAL A 27 -11.373 -1.610 4.409 1.00 0.39 C ATOM 421 CG2 VAL A 27 -9.077 -1.481 3.459 1.00 0.41 C ATOM 0 H VAL A 27 -10.664 -1.986 0.220 1.00 0.22 H new ATOM 0 HA VAL A 27 -10.393 -3.598 2.679 1.00 0.23 H new ATOM 0 HB VAL A 27 -10.866 -0.620 2.618 1.00 0.30 H new ATOM 0 HG11 VAL A 27 -11.153 -0.746 5.036 1.00 0.39 H new ATOM 0 HG12 VAL A 27 -12.435 -1.619 4.162 1.00 0.39 H new ATOM 0 HG13 VAL A 27 -11.118 -2.523 4.947 1.00 0.39 H new ATOM 0 HG21 VAL A 27 -8.880 -0.642 4.126 1.00 0.41 H new ATOM 0 HG22 VAL A 27 -8.782 -2.410 3.948 1.00 0.41 H new ATOM 0 HG23 VAL A 27 -8.504 -1.356 2.540 1.00 0.41 H new ATOM 431 N ARG A 28 -12.620 -3.566 0.807 1.00 0.17 N ATOM 432 CA ARG A 28 -13.996 -3.902 0.435 1.00 0.23 C ATOM 433 C ARG A 28 -14.277 -5.431 0.337 1.00 0.29 C ATOM 434 O ARG A 28 -14.618 -6.082 1.325 1.00 0.51 O ATOM 435 CB ARG A 28 -14.313 -3.191 -0.896 1.00 0.30 C ATOM 436 CG ARG A 28 -13.085 -2.766 -1.737 1.00 0.32 C ATOM 437 CD ARG A 28 -12.375 -3.950 -2.404 1.00 0.44 C ATOM 438 NE ARG A 28 -11.067 -3.655 -2.974 1.00 0.66 N ATOM 439 CZ ARG A 28 -10.531 -4.343 -3.980 1.00 0.88 C ATOM 440 NH1 ARG A 28 -11.105 -5.456 -4.401 1.00 0.60 N ATOM 441 NH2 ARG A 28 -9.398 -3.939 -4.534 1.00 1.56 N ATOM 0 H ARG A 28 -11.931 -3.787 0.088 1.00 0.17 H new ATOM 0 HA ARG A 28 -14.653 -3.556 1.233 1.00 0.23 H new ATOM 0 HB2 ARG A 28 -14.934 -3.852 -1.501 1.00 0.30 H new ATOM 0 HB3 ARG A 28 -14.908 -2.303 -0.680 1.00 0.30 H new ATOM 0 HG2 ARG A 28 -13.404 -2.062 -2.505 1.00 0.32 H new ATOM 0 HG3 ARG A 28 -12.378 -2.240 -1.096 1.00 0.32 H new ATOM 0 HD2 ARG A 28 -12.260 -4.745 -1.667 1.00 0.44 H new ATOM 0 HD3 ARG A 28 -13.017 -4.338 -3.194 1.00 0.44 H new ATOM 0 HE ARG A 28 -10.533 -2.880 -2.581 1.00 0.66 H new ATOM 0 HH11 ARG A 28 -11.960 -5.789 -3.955 1.00 0.60 H new ATOM 0 HH12 ARG A 28 -10.693 -5.982 -5.172 1.00 0.60 H new ATOM 0 HH21 ARG A 28 -8.933 -3.099 -4.190 1.00 1.56 H new ATOM 0 HH22 ARG A 28 -8.990 -4.468 -5.305 1.00 1.56 H new ATOM 455 N TRP A 29 -14.135 -5.961 -0.887 1.00 0.30 N ATOM 456 CA TRP A 29 -14.350 -7.342 -1.256 1.00 0.36 C ATOM 457 C TRP A 29 -14.564 -8.334 -0.103 1.00 0.37 C ATOM 458 O TRP A 29 -15.562 -9.054 -0.064 1.00 0.52 O ATOM 459 CB TRP A 29 -13.190 -7.810 -2.190 1.00 0.44 C ATOM 460 CG TRP A 29 -11.871 -8.161 -1.509 1.00 0.43 C ATOM 461 CD1 TRP A 29 -11.145 -9.308 -1.652 1.00 0.58 C ATOM 462 CD2 TRP A 29 -11.125 -7.350 -0.603 1.00 0.37 C ATOM 463 NE1 TRP A 29 -10.011 -9.259 -0.855 1.00 0.60 N ATOM 464 CE2 TRP A 29 -9.984 -8.061 -0.208 1.00 0.45 C ATOM 465 CE3 TRP A 29 -11.334 -6.103 -0.079 1.00 0.42 C ATOM 466 CZ2 TRP A 29 -9.056 -7.530 0.693 1.00 0.45 C ATOM 467 CZ3 TRP A 29 -10.442 -5.585 0.799 1.00 0.47 C ATOM 468 CH2 TRP A 29 -9.315 -6.277 1.187 1.00 0.44 C ATOM 0 H TRP A 29 -13.850 -5.391 -1.683 1.00 0.30 H new ATOM 0 HA TRP A 29 -15.308 -7.354 -1.775 1.00 0.36 H new ATOM 0 HB2 TRP A 29 -13.530 -8.683 -2.746 1.00 0.44 H new ATOM 0 HB3 TRP A 29 -12.999 -7.022 -2.919 1.00 0.44 H new ATOM 0 HD1 TRP A 29 -11.415 -10.134 -2.293 1.00 0.58 H new ATOM 0 HE1 TRP A 29 -9.313 -9.998 -0.768 1.00 0.60 H new ATOM 0 HE3 TRP A 29 -12.207 -5.534 -0.364 1.00 0.42 H new ATOM 0 HZ2 TRP A 29 -8.175 -8.082 0.987 1.00 0.45 H new ATOM 0 HZ3 TRP A 29 -10.619 -4.601 1.207 1.00 0.47 H new ATOM 0 HH2 TRP A 29 -8.628 -5.827 1.888 1.00 0.44 H new ATOM 479 N LYS A 30 -13.586 -8.414 0.771 1.00 0.35 N ATOM 480 CA LYS A 30 -13.598 -9.364 1.868 1.00 0.43 C ATOM 481 C LYS A 30 -13.846 -8.666 3.187 1.00 0.45 C ATOM 482 O LYS A 30 -14.709 -9.051 3.976 1.00 0.84 O ATOM 483 CB LYS A 30 -12.274 -10.127 1.923 1.00 0.52 C ATOM 484 CG LYS A 30 -12.221 -11.174 3.024 1.00 1.24 C ATOM 485 CD LYS A 30 -13.308 -12.221 2.846 1.00 1.88 C ATOM 486 CE LYS A 30 -13.243 -13.283 3.932 1.00 2.53 C ATOM 487 NZ LYS A 30 -13.403 -12.699 5.292 1.00 3.39 N ATOM 0 H LYS A 30 -12.756 -7.822 0.744 1.00 0.35 H new ATOM 0 HA LYS A 30 -14.410 -10.070 1.694 1.00 0.43 H new ATOM 0 HB2 LYS A 30 -12.104 -10.613 0.962 1.00 0.52 H new ATOM 0 HB3 LYS A 30 -11.460 -9.416 2.069 1.00 0.52 H new ATOM 0 HG2 LYS A 30 -11.244 -11.657 3.022 1.00 1.24 H new ATOM 0 HG3 LYS A 30 -12.335 -10.690 3.994 1.00 1.24 H new ATOM 0 HD2 LYS A 30 -14.285 -11.739 2.865 1.00 1.88 H new ATOM 0 HD3 LYS A 30 -13.204 -12.692 1.869 1.00 1.88 H new ATOM 0 HE2 LYS A 30 -14.024 -14.024 3.761 1.00 2.53 H new ATOM 0 HE3 LYS A 30 -12.288 -13.806 3.872 1.00 2.53 H new ATOM 0 HZ1 LYS A 30 -13.573 -13.461 5.979 1.00 3.39 H new ATOM 0 HZ2 LYS A 30 -12.538 -12.184 5.553 1.00 3.39 H new ATOM 0 HZ3 LYS A 30 -14.210 -12.043 5.295 1.00 3.39 H new ATOM 501 N ASP A 31 -13.034 -7.642 3.414 1.00 0.56 N ATOM 502 CA ASP A 31 -13.071 -6.853 4.631 1.00 0.58 C ATOM 503 C ASP A 31 -14.490 -6.637 5.153 1.00 0.89 C ATOM 504 O ASP A 31 -15.430 -6.392 4.396 1.00 1.45 O ATOM 505 CB ASP A 31 -12.381 -5.507 4.397 1.00 0.73 C ATOM 506 CG ASP A 31 -12.485 -4.588 5.601 1.00 1.49 C ATOM 507 OD1 ASP A 31 -13.620 -4.289 6.029 1.00 2.01 O ATOM 508 OD2 ASP A 31 -11.435 -4.155 6.108 1.00 2.14 O ATOM 0 H ASP A 31 -12.324 -7.335 2.749 1.00 0.56 H new ATOM 0 HA ASP A 31 -12.537 -7.415 5.397 1.00 0.58 H new ATOM 0 HB2 ASP A 31 -11.330 -5.676 4.162 1.00 0.73 H new ATOM 0 HB3 ASP A 31 -12.827 -5.019 3.531 1.00 0.73 H new ATOM 513 N GLY A 32 -14.601 -6.720 6.469 1.00 1.01 N ATOM 514 CA GLY A 32 -15.856 -6.525 7.158 1.00 1.34 C ATOM 515 C GLY A 32 -15.615 -6.449 8.649 1.00 1.55 C ATOM 516 O GLY A 32 -16.030 -5.500 9.315 1.00 1.78 O ATOM 0 H GLY A 32 -13.817 -6.926 7.088 1.00 1.01 H new ATOM 0 HA2 GLY A 32 -16.334 -5.609 6.810 1.00 1.34 H new ATOM 0 HA3 GLY A 32 -16.537 -7.345 6.932 1.00 1.34 H new ATOM 520 N GLY A 33 -14.905 -7.452 9.158 1.00 1.72 N ATOM 521 CA GLY A 33 -14.566 -7.493 10.562 1.00 2.06 C ATOM 522 C GLY A 33 -13.184 -6.914 10.808 1.00 1.90 C ATOM 523 O GLY A 33 -12.961 -6.188 11.777 1.00 2.08 O ATOM 0 H GLY A 33 -14.558 -8.242 8.614 1.00 1.72 H new ATOM 0 HA2 GLY A 33 -15.305 -6.933 11.134 1.00 2.06 H new ATOM 0 HA3 GLY A 33 -14.601 -8.523 10.918 1.00 2.06 H new ATOM 527 N ASP A 34 -12.250 -7.261 9.917 1.00 1.71 N ATOM 528 CA ASP A 34 -10.867 -6.801 10.016 1.00 1.59 C ATOM 529 C ASP A 34 -10.365 -6.293 8.663 1.00 1.24 C ATOM 530 O ASP A 34 -10.936 -6.611 7.618 1.00 1.42 O ATOM 531 CB ASP A 34 -9.961 -7.934 10.500 1.00 1.74 C ATOM 532 CG ASP A 34 -8.593 -7.442 10.938 1.00 2.18 C ATOM 533 OD1 ASP A 34 -8.365 -6.215 10.913 1.00 2.53 O ATOM 534 OD2 ASP A 34 -7.753 -8.286 11.315 1.00 2.74 O ATOM 0 H ASP A 34 -12.432 -7.864 9.114 1.00 1.71 H new ATOM 0 HA ASP A 34 -10.837 -5.982 10.735 1.00 1.59 H new ATOM 0 HB2 ASP A 34 -10.442 -8.448 11.332 1.00 1.74 H new ATOM 0 HB3 ASP A 34 -9.841 -8.665 9.700 1.00 1.74 H new ATOM 539 N CYS A 35 -9.292 -5.510 8.690 1.00 1.02 N ATOM 540 CA CYS A 35 -8.702 -4.963 7.471 1.00 0.90 C ATOM 541 C CYS A 35 -7.961 -6.036 6.678 1.00 0.76 C ATOM 542 O CYS A 35 -7.359 -6.938 7.259 1.00 0.96 O ATOM 543 CB CYS A 35 -7.745 -3.825 7.814 1.00 1.24 C ATOM 544 SG CYS A 35 -8.527 -2.435 8.665 1.00 1.85 S ATOM 0 H CYS A 35 -8.810 -5.238 9.547 1.00 1.02 H new ATOM 0 HA CYS A 35 -9.515 -4.583 6.852 1.00 0.90 H new ATOM 0 HB2 CYS A 35 -6.943 -4.215 8.440 1.00 1.24 H new ATOM 0 HB3 CYS A 35 -7.285 -3.462 6.895 1.00 1.24 H new ATOM 0 HG CYS A 35 -7.939 -1.328 8.319 1.00 1.85 H new ATOM 550 N GLU A 36 -8.006 -5.934 5.347 1.00 0.54 N ATOM 551 CA GLU A 36 -7.332 -6.911 4.492 1.00 0.50 C ATOM 552 C GLU A 36 -6.687 -6.271 3.261 1.00 0.41 C ATOM 553 O GLU A 36 -6.607 -6.916 2.215 1.00 0.54 O ATOM 554 CB GLU A 36 -8.312 -7.965 3.990 1.00 0.53 C ATOM 555 CG GLU A 36 -9.498 -8.226 4.904 1.00 0.65 C ATOM 556 CD GLU A 36 -9.090 -8.816 6.238 1.00 1.34 C ATOM 557 OE1 GLU A 36 -7.892 -9.122 6.411 1.00 2.09 O ATOM 558 OE2 GLU A 36 -9.966 -8.958 7.117 1.00 1.76 O ATOM 0 H GLU A 36 -8.496 -5.194 4.844 1.00 0.54 H new ATOM 0 HA GLU A 36 -6.558 -7.359 5.115 1.00 0.50 H new ATOM 0 HB2 GLU A 36 -8.686 -7.656 3.014 1.00 0.53 H new ATOM 0 HB3 GLU A 36 -7.772 -8.901 3.843 1.00 0.53 H new ATOM 0 HG2 GLU A 36 -10.033 -7.292 5.073 1.00 0.65 H new ATOM 0 HG3 GLU A 36 -10.191 -8.905 4.408 1.00 0.65 H new ATOM 565 N TRP A 37 -6.199 -5.034 3.363 1.00 0.43 N ATOM 566 CA TRP A 37 -5.539 -4.402 2.210 1.00 0.45 C ATOM 567 C TRP A 37 -4.469 -5.347 1.658 1.00 0.52 C ATOM 568 O TRP A 37 -4.241 -6.426 2.203 1.00 0.93 O ATOM 569 CB TRP A 37 -4.781 -3.139 2.612 1.00 0.82 C ATOM 570 CG TRP A 37 -5.546 -1.930 2.970 1.00 0.51 C ATOM 571 CD1 TRP A 37 -5.878 -0.972 2.110 1.00 0.78 C ATOM 572 CD2 TRP A 37 -5.928 -1.474 4.271 1.00 0.85 C ATOM 573 NE1 TRP A 37 -6.523 0.053 2.757 1.00 1.38 N ATOM 574 CE2 TRP A 37 -6.560 -0.238 4.098 1.00 1.36 C ATOM 575 CE3 TRP A 37 -5.827 -2.001 5.557 1.00 1.05 C ATOM 576 CZ2 TRP A 37 -7.080 0.482 5.166 1.00 1.88 C ATOM 577 CZ3 TRP A 37 -6.339 -1.283 6.617 1.00 1.44 C ATOM 578 CH2 TRP A 37 -6.961 -0.053 6.415 1.00 1.83 C ATOM 0 H TRP A 37 -6.243 -4.460 4.205 1.00 0.43 H new ATOM 0 HA TRP A 37 -6.323 -4.171 1.489 1.00 0.45 H new ATOM 0 HB2 TRP A 37 -4.148 -3.392 3.463 1.00 0.82 H new ATOM 0 HB3 TRP A 37 -4.118 -2.877 1.788 1.00 0.82 H new ATOM 0 HD1 TRP A 37 -5.670 -0.997 1.051 1.00 0.78 H new ATOM 0 HE1 TRP A 37 -6.909 0.888 2.316 1.00 1.38 H new ATOM 0 HE3 TRP A 37 -5.354 -2.958 5.721 1.00 1.05 H new ATOM 0 HZ2 TRP A 37 -7.563 1.435 5.012 1.00 1.88 H new ATOM 0 HZ3 TRP A 37 -6.257 -1.680 7.618 1.00 1.44 H new ATOM 0 HH2 TRP A 37 -7.356 0.487 7.263 1.00 1.83 H new ATOM 589 N VAL A 38 -3.761 -4.899 0.630 1.00 0.44 N ATOM 590 CA VAL A 38 -2.665 -5.665 0.079 1.00 0.55 C ATOM 591 C VAL A 38 -1.468 -4.741 -0.170 1.00 0.56 C ATOM 592 O VAL A 38 -0.493 -4.729 0.582 1.00 1.64 O ATOM 593 CB VAL A 38 -3.068 -6.380 -1.229 1.00 0.99 C ATOM 594 CG1 VAL A 38 -1.870 -7.077 -1.858 1.00 1.83 C ATOM 595 CG2 VAL A 38 -4.185 -7.377 -0.963 1.00 1.37 C ATOM 0 H VAL A 38 -3.931 -4.007 0.164 1.00 0.44 H new ATOM 0 HA VAL A 38 -2.392 -6.434 0.801 1.00 0.55 H new ATOM 0 HB VAL A 38 -3.430 -5.629 -1.932 1.00 0.99 H new ATOM 0 HG11 VAL A 38 -2.179 -7.573 -2.778 1.00 1.83 H new ATOM 0 HG12 VAL A 38 -1.099 -6.341 -2.085 1.00 1.83 H new ATOM 0 HG13 VAL A 38 -1.473 -7.817 -1.163 1.00 1.83 H new ATOM 0 HG21 VAL A 38 -4.459 -7.873 -1.894 1.00 1.37 H new ATOM 0 HG22 VAL A 38 -3.845 -8.120 -0.242 1.00 1.37 H new ATOM 0 HG23 VAL A 38 -5.053 -6.853 -0.562 1.00 1.37 H new ATOM 605 N LYS A 39 -1.581 -3.984 -1.249 1.00 0.48 N ATOM 606 CA LYS A 39 -0.553 -3.048 -1.663 1.00 0.37 C ATOM 607 C LYS A 39 -1.138 -1.971 -2.565 1.00 0.42 C ATOM 608 O LYS A 39 -2.018 -2.238 -3.379 1.00 1.01 O ATOM 609 CB LYS A 39 0.608 -3.770 -2.348 1.00 0.93 C ATOM 610 CG LYS A 39 1.803 -2.871 -2.615 1.00 1.70 C ATOM 611 CD LYS A 39 2.425 -2.378 -1.319 1.00 2.26 C ATOM 612 CE LYS A 39 3.634 -1.496 -1.578 1.00 2.93 C ATOM 613 NZ LYS A 39 4.249 -1.009 -0.311 1.00 3.46 N ATOM 0 H LYS A 39 -2.394 -4.003 -1.865 1.00 0.48 H new ATOM 0 HA LYS A 39 -0.158 -2.564 -0.770 1.00 0.37 H new ATOM 0 HB2 LYS A 39 0.924 -4.607 -1.725 1.00 0.93 H new ATOM 0 HB3 LYS A 39 0.260 -4.189 -3.292 1.00 0.93 H new ATOM 0 HG2 LYS A 39 2.548 -3.416 -3.194 1.00 1.70 H new ATOM 0 HG3 LYS A 39 1.492 -2.018 -3.219 1.00 1.70 H new ATOM 0 HD2 LYS A 39 1.683 -1.820 -0.748 1.00 2.26 H new ATOM 0 HD3 LYS A 39 2.721 -3.232 -0.709 1.00 2.26 H new ATOM 0 HE2 LYS A 39 4.375 -2.055 -2.150 1.00 2.93 H new ATOM 0 HE3 LYS A 39 3.337 -0.643 -2.188 1.00 2.93 H new ATOM 0 HZ1 LYS A 39 5.071 -0.411 -0.531 1.00 3.46 H new ATOM 0 HZ2 LYS A 39 3.550 -0.454 0.223 1.00 3.46 H new ATOM 0 HZ3 LYS A 39 4.556 -1.822 0.261 1.00 3.46 H new ATOM 627 N GLY A 40 -0.644 -0.757 -2.414 1.00 0.34 N ATOM 628 CA GLY A 40 -1.133 0.328 -3.227 1.00 0.25 C ATOM 629 C GLY A 40 -0.406 0.424 -4.538 1.00 0.40 C ATOM 630 O GLY A 40 -0.986 0.772 -5.563 1.00 0.49 O ATOM 0 H GLY A 40 0.084 -0.504 -1.746 1.00 0.34 H new ATOM 0 HA2 GLY A 40 -2.198 0.190 -3.413 1.00 0.25 H new ATOM 0 HA3 GLY A 40 -1.024 1.266 -2.683 1.00 0.25 H new ATOM 634 N VAL A 41 0.874 0.131 -4.498 1.00 0.54 N ATOM 635 CA VAL A 41 1.702 0.208 -5.696 1.00 0.73 C ATOM 636 C VAL A 41 1.166 -0.652 -6.836 1.00 0.78 C ATOM 637 O VAL A 41 1.271 -0.265 -8.001 1.00 0.95 O ATOM 638 CB VAL A 41 3.172 -0.169 -5.411 1.00 0.90 C ATOM 639 CG1 VAL A 41 3.292 -1.623 -4.975 1.00 1.46 C ATOM 640 CG2 VAL A 41 4.036 0.101 -6.633 1.00 1.53 C ATOM 0 H VAL A 41 1.369 -0.162 -3.656 1.00 0.54 H new ATOM 0 HA VAL A 41 1.662 1.251 -6.009 1.00 0.73 H new ATOM 0 HB VAL A 41 3.529 0.454 -4.591 1.00 0.90 H new ATOM 0 HG11 VAL A 41 4.338 -1.860 -4.781 1.00 1.46 H new ATOM 0 HG12 VAL A 41 2.710 -1.780 -4.067 1.00 1.46 H new ATOM 0 HG13 VAL A 41 2.913 -2.272 -5.765 1.00 1.46 H new ATOM 0 HG21 VAL A 41 5.069 -0.170 -6.415 1.00 1.53 H new ATOM 0 HG22 VAL A 41 3.674 -0.493 -7.473 1.00 1.53 H new ATOM 0 HG23 VAL A 41 3.985 1.159 -6.888 1.00 1.53 H new ATOM 650 N HIS A 42 0.590 -1.810 -6.523 1.00 0.68 N ATOM 651 CA HIS A 42 0.057 -2.674 -7.572 1.00 0.76 C ATOM 652 C HIS A 42 -1.458 -2.518 -7.720 1.00 0.71 C ATOM 653 O HIS A 42 -2.032 -2.942 -8.724 1.00 0.84 O ATOM 654 CB HIS A 42 0.444 -4.141 -7.356 1.00 0.78 C ATOM 655 CG HIS A 42 -0.237 -4.809 -6.208 1.00 1.62 C ATOM 656 ND1 HIS A 42 -0.091 -6.150 -5.936 1.00 2.42 N ATOM 657 CD2 HIS A 42 -1.071 -4.324 -5.265 1.00 2.23 C ATOM 658 CE1 HIS A 42 -0.811 -6.460 -4.877 1.00 3.43 C ATOM 659 NE2 HIS A 42 -1.414 -5.368 -4.451 1.00 3.33 N ATOM 0 H HIS A 42 0.482 -2.166 -5.573 1.00 0.68 H new ATOM 0 HA HIS A 42 0.514 -2.351 -8.507 1.00 0.76 H new ATOM 0 HB2 HIS A 42 0.221 -4.698 -8.266 1.00 0.78 H new ATOM 0 HB3 HIS A 42 1.522 -4.198 -7.203 1.00 0.78 H new ATOM 0 HD1 HIS A 42 0.484 -6.801 -6.470 1.00 2.42 H new ATOM 0 HD2 HIS A 42 -1.406 -3.301 -5.171 1.00 2.23 H new ATOM 0 HE1 HIS A 42 -0.893 -7.441 -4.434 1.00 3.43 H new ATOM 668 N VAL A 43 -2.102 -1.897 -6.733 1.00 0.57 N ATOM 669 CA VAL A 43 -3.543 -1.682 -6.785 1.00 0.58 C ATOM 670 C VAL A 43 -3.842 -0.219 -7.108 1.00 0.56 C ATOM 671 O VAL A 43 -4.810 0.362 -6.616 1.00 0.55 O ATOM 672 CB VAL A 43 -4.234 -2.094 -5.456 1.00 0.53 C ATOM 673 CG1 VAL A 43 -5.734 -1.846 -5.525 1.00 0.62 C ATOM 674 CG2 VAL A 43 -3.961 -3.560 -5.157 1.00 0.56 C ATOM 0 H VAL A 43 -1.650 -1.536 -5.893 1.00 0.57 H new ATOM 0 HA VAL A 43 -3.947 -2.315 -7.575 1.00 0.58 H new ATOM 0 HB VAL A 43 -3.822 -1.483 -4.653 1.00 0.53 H new ATOM 0 HG11 VAL A 43 -6.195 -2.142 -4.583 1.00 0.62 H new ATOM 0 HG12 VAL A 43 -5.920 -0.787 -5.703 1.00 0.62 H new ATOM 0 HG13 VAL A 43 -6.162 -2.431 -6.339 1.00 0.62 H new ATOM 0 HG21 VAL A 43 -4.450 -3.838 -4.223 1.00 0.56 H new ATOM 0 HG22 VAL A 43 -4.351 -4.175 -5.968 1.00 0.56 H new ATOM 0 HG23 VAL A 43 -2.887 -3.719 -5.065 1.00 0.56 H new ATOM 684 N ALA A 44 -2.995 0.379 -7.945 1.00 0.62 N ATOM 685 CA ALA A 44 -3.164 1.773 -8.334 1.00 0.63 C ATOM 686 C ALA A 44 -3.317 2.644 -7.100 1.00 0.50 C ATOM 687 O ALA A 44 -4.401 3.137 -6.790 1.00 0.51 O ATOM 688 CB ALA A 44 -4.361 1.922 -9.262 1.00 0.75 C ATOM 0 H ALA A 44 -2.187 -0.081 -8.364 1.00 0.62 H new ATOM 0 HA ALA A 44 -2.276 2.101 -8.875 1.00 0.63 H new ATOM 0 HB1 ALA A 44 -4.475 2.969 -9.544 1.00 0.75 H new ATOM 0 HB2 ALA A 44 -4.205 1.320 -10.157 1.00 0.75 H new ATOM 0 HB3 ALA A 44 -5.262 1.584 -8.750 1.00 0.75 H new ATOM 694 N GLU A 45 -2.216 2.788 -6.383 1.00 0.46 N ATOM 695 CA GLU A 45 -2.189 3.552 -5.150 1.00 0.37 C ATOM 696 C GLU A 45 -2.769 4.957 -5.311 1.00 0.35 C ATOM 697 O GLU A 45 -3.712 5.333 -4.617 1.00 0.39 O ATOM 698 CB GLU A 45 -0.741 3.612 -4.613 1.00 0.48 C ATOM 699 CG GLU A 45 -0.384 4.872 -3.825 1.00 0.57 C ATOM 700 CD GLU A 45 0.916 4.737 -3.059 1.00 0.76 C ATOM 701 OE1 GLU A 45 1.010 3.833 -2.202 1.00 1.21 O ATOM 702 OE2 GLU A 45 1.842 5.534 -3.317 1.00 1.28 O ATOM 0 H GLU A 45 -1.317 2.379 -6.639 1.00 0.46 H new ATOM 0 HA GLU A 45 -2.828 3.041 -4.430 1.00 0.37 H new ATOM 0 HB2 GLU A 45 -0.573 2.745 -3.974 1.00 0.48 H new ATOM 0 HB3 GLU A 45 -0.055 3.525 -5.456 1.00 0.48 H new ATOM 0 HG2 GLU A 45 -0.310 5.715 -4.511 1.00 0.57 H new ATOM 0 HG3 GLU A 45 -1.190 5.099 -3.127 1.00 0.57 H new ATOM 709 N ASP A 46 -2.174 5.740 -6.196 1.00 0.38 N ATOM 710 CA ASP A 46 -2.609 7.117 -6.402 1.00 0.43 C ATOM 711 C ASP A 46 -3.943 7.222 -7.144 1.00 0.45 C ATOM 712 O ASP A 46 -4.411 8.327 -7.418 1.00 0.67 O ATOM 713 CB ASP A 46 -1.534 7.900 -7.157 1.00 0.57 C ATOM 714 CG ASP A 46 -1.230 7.300 -8.516 1.00 1.40 C ATOM 715 OD1 ASP A 46 -2.156 7.216 -9.350 1.00 2.14 O ATOM 716 OD2 ASP A 46 -0.065 6.913 -8.746 1.00 2.07 O ATOM 0 H ASP A 46 -1.391 5.450 -6.782 1.00 0.38 H new ATOM 0 HA ASP A 46 -2.762 7.547 -5.412 1.00 0.43 H new ATOM 0 HB2 ASP A 46 -1.861 8.932 -7.283 1.00 0.57 H new ATOM 0 HB3 ASP A 46 -0.621 7.926 -6.562 1.00 0.57 H new ATOM 721 N VAL A 47 -4.553 6.089 -7.474 1.00 0.35 N ATOM 722 CA VAL A 47 -5.822 6.101 -8.187 1.00 0.41 C ATOM 723 C VAL A 47 -7.003 5.987 -7.232 1.00 0.41 C ATOM 724 O VAL A 47 -7.983 6.724 -7.344 1.00 0.51 O ATOM 725 CB VAL A 47 -5.886 4.946 -9.206 1.00 0.50 C ATOM 726 CG1 VAL A 47 -7.227 4.930 -9.929 1.00 0.59 C ATOM 727 CG2 VAL A 47 -4.741 5.060 -10.201 1.00 0.56 C ATOM 0 H VAL A 47 -4.192 5.159 -7.261 1.00 0.35 H new ATOM 0 HA VAL A 47 -5.885 7.055 -8.710 1.00 0.41 H new ATOM 0 HB VAL A 47 -5.787 4.005 -8.665 1.00 0.50 H new ATOM 0 HG11 VAL A 47 -7.246 4.106 -10.642 1.00 0.59 H new ATOM 0 HG12 VAL A 47 -8.030 4.801 -9.203 1.00 0.59 H new ATOM 0 HG13 VAL A 47 -7.366 5.872 -10.460 1.00 0.59 H new ATOM 0 HG21 VAL A 47 -4.797 4.239 -10.916 1.00 0.56 H new ATOM 0 HG22 VAL A 47 -4.814 6.009 -10.732 1.00 0.56 H new ATOM 0 HG23 VAL A 47 -3.791 5.014 -9.669 1.00 0.56 H new ATOM 737 N ALA A 48 -6.907 5.045 -6.308 1.00 0.38 N ATOM 738 CA ALA A 48 -7.967 4.806 -5.342 1.00 0.44 C ATOM 739 C ALA A 48 -7.955 5.825 -4.204 1.00 0.39 C ATOM 740 O ALA A 48 -8.978 6.056 -3.562 1.00 0.46 O ATOM 741 CB ALA A 48 -7.854 3.388 -4.816 1.00 0.52 C ATOM 0 H ALA A 48 -6.100 4.430 -6.206 1.00 0.38 H new ATOM 0 HA ALA A 48 -8.925 4.928 -5.847 1.00 0.44 H new ATOM 0 HB1 ALA A 48 -8.647 3.205 -4.091 1.00 0.52 H new ATOM 0 HB2 ALA A 48 -7.949 2.684 -5.643 1.00 0.52 H new ATOM 0 HB3 ALA A 48 -6.885 3.254 -4.335 1.00 0.52 H new ATOM 747 N LYS A 49 -6.799 6.432 -3.947 1.00 0.35 N ATOM 748 CA LYS A 49 -6.691 7.416 -2.870 1.00 0.41 C ATOM 749 C LYS A 49 -7.767 8.479 -2.988 1.00 0.43 C ATOM 750 O LYS A 49 -8.454 8.793 -2.017 1.00 0.59 O ATOM 751 CB LYS A 49 -5.306 8.073 -2.870 1.00 0.49 C ATOM 752 CG LYS A 49 -5.050 8.979 -4.065 1.00 1.19 C ATOM 753 CD LYS A 49 -3.646 9.572 -4.042 1.00 1.51 C ATOM 754 CE LYS A 49 -3.451 10.542 -2.884 1.00 1.95 C ATOM 755 NZ LYS A 49 -3.336 9.844 -1.574 1.00 2.65 N ATOM 0 H LYS A 49 -5.934 6.264 -4.461 1.00 0.35 H new ATOM 0 HA LYS A 49 -6.830 6.887 -1.927 1.00 0.41 H new ATOM 0 HB2 LYS A 49 -5.191 8.654 -1.955 1.00 0.49 H new ATOM 0 HB3 LYS A 49 -4.545 7.293 -2.849 1.00 0.49 H new ATOM 0 HG2 LYS A 49 -5.189 8.412 -4.986 1.00 1.19 H new ATOM 0 HG3 LYS A 49 -5.784 9.785 -4.073 1.00 1.19 H new ATOM 0 HD2 LYS A 49 -2.915 8.767 -3.967 1.00 1.51 H new ATOM 0 HD3 LYS A 49 -3.456 10.089 -4.983 1.00 1.51 H new ATOM 0 HE2 LYS A 49 -2.553 11.135 -3.057 1.00 1.95 H new ATOM 0 HE3 LYS A 49 -4.290 11.237 -2.850 1.00 1.95 H new ATOM 0 HZ1 LYS A 49 -4.187 10.030 -1.005 1.00 2.65 H new ATOM 0 HZ2 LYS A 49 -3.243 8.820 -1.733 1.00 2.65 H new ATOM 0 HZ3 LYS A 49 -2.498 10.193 -1.067 1.00 2.65 H new ATOM 769 N ASP A 50 -7.908 9.029 -4.181 1.00 0.41 N ATOM 770 CA ASP A 50 -8.896 10.064 -4.432 1.00 0.50 C ATOM 771 C ASP A 50 -10.300 9.580 -4.115 1.00 0.51 C ATOM 772 O ASP A 50 -11.171 10.369 -3.748 1.00 0.68 O ATOM 773 CB ASP A 50 -8.808 10.532 -5.879 1.00 0.58 C ATOM 774 CG ASP A 50 -9.864 11.564 -6.221 1.00 1.27 C ATOM 775 OD1 ASP A 50 -9.875 12.637 -5.582 1.00 1.69 O ATOM 776 OD2 ASP A 50 -10.681 11.300 -7.130 1.00 1.96 O ATOM 0 H ASP A 50 -7.348 8.775 -4.995 1.00 0.41 H new ATOM 0 HA ASP A 50 -8.679 10.904 -3.772 1.00 0.50 H new ATOM 0 HB2 ASP A 50 -7.820 10.954 -6.061 1.00 0.58 H new ATOM 0 HB3 ASP A 50 -8.915 9.674 -6.542 1.00 0.58 H new ATOM 781 N TYR A 51 -10.518 8.283 -4.257 1.00 0.51 N ATOM 782 CA TYR A 51 -11.821 7.705 -3.987 1.00 0.57 C ATOM 783 C TYR A 51 -12.282 7.995 -2.565 1.00 0.52 C ATOM 784 O TYR A 51 -13.346 8.575 -2.351 1.00 0.58 O ATOM 785 CB TYR A 51 -11.786 6.210 -4.187 1.00 0.66 C ATOM 786 CG TYR A 51 -13.150 5.573 -4.042 1.00 0.68 C ATOM 787 CD1 TYR A 51 -13.753 5.477 -2.796 1.00 0.72 C ATOM 788 CD2 TYR A 51 -13.813 5.027 -5.140 1.00 1.08 C ATOM 789 CE1 TYR A 51 -14.983 4.866 -2.642 1.00 0.78 C ATOM 790 CE2 TYR A 51 -15.040 4.407 -4.989 1.00 1.16 C ATOM 791 CZ TYR A 51 -15.693 4.472 -3.808 1.00 0.86 C ATOM 792 OH TYR A 51 -16.839 3.711 -3.589 1.00 0.99 O ATOM 0 H TYR A 51 -9.810 7.613 -4.557 1.00 0.51 H new ATOM 0 HA TYR A 51 -12.523 8.161 -4.685 1.00 0.57 H new ATOM 0 HB2 TYR A 51 -11.389 5.989 -5.178 1.00 0.66 H new ATOM 0 HB3 TYR A 51 -11.103 5.766 -3.463 1.00 0.66 H new ATOM 0 HD1 TYR A 51 -13.252 5.887 -1.931 1.00 0.72 H new ATOM 0 HD2 TYR A 51 -13.363 5.089 -6.120 1.00 1.08 H new ATOM 0 HE1 TYR A 51 -15.395 4.692 -1.659 1.00 0.78 H new ATOM 0 HE2 TYR A 51 -15.477 3.869 -5.817 1.00 1.16 H new ATOM 0 HH TYR A 51 -16.618 2.759 -3.659 1.00 0.99 H new ATOM 802 N GLU A 52 -11.473 7.583 -1.592 1.00 0.49 N ATOM 803 CA GLU A 52 -11.808 7.796 -0.187 1.00 0.58 C ATOM 804 C GLU A 52 -11.504 9.220 0.195 1.00 0.57 C ATOM 805 O GLU A 52 -12.404 10.038 0.386 1.00 0.66 O ATOM 806 CB GLU A 52 -11.007 6.862 0.718 1.00 0.78 C ATOM 807 CG GLU A 52 -11.355 7.017 2.187 1.00 1.39 C ATOM 808 CD GLU A 52 -10.368 6.321 3.099 1.00 2.19 C ATOM 809 OE1 GLU A 52 -10.174 5.096 2.940 1.00 2.81 O ATOM 810 OE2 GLU A 52 -9.788 6.994 3.972 1.00 2.76 O ATOM 0 H GLU A 52 -10.587 7.103 -1.749 1.00 0.49 H new ATOM 0 HA GLU A 52 -12.870 7.587 -0.058 1.00 0.58 H new ATOM 0 HB2 GLU A 52 -11.185 5.830 0.415 1.00 0.78 H new ATOM 0 HB3 GLU A 52 -9.943 7.055 0.580 1.00 0.78 H new ATOM 0 HG2 GLU A 52 -11.390 8.077 2.438 1.00 1.39 H new ATOM 0 HG3 GLU A 52 -12.353 6.615 2.364 1.00 1.39 H new ATOM 817 N ASP A 53 -10.208 9.495 0.284 1.00 0.57 N ATOM 818 CA ASP A 53 -9.691 10.825 0.617 1.00 0.66 C ATOM 819 C ASP A 53 -10.606 11.930 0.077 1.00 0.78 C ATOM 820 O ASP A 53 -10.836 12.942 0.741 1.00 0.99 O ATOM 821 CB ASP A 53 -8.284 10.969 0.038 1.00 0.69 C ATOM 822 CG ASP A 53 -7.721 12.371 0.181 1.00 1.27 C ATOM 823 OD1 ASP A 53 -8.402 13.224 0.788 1.00 2.12 O ATOM 824 OD2 ASP A 53 -6.604 12.621 -0.320 1.00 1.61 O ATOM 0 H ASP A 53 -9.478 8.800 0.127 1.00 0.57 H new ATOM 0 HA ASP A 53 -9.658 10.930 1.701 1.00 0.66 H new ATOM 0 HB2 ASP A 53 -7.619 10.264 0.537 1.00 0.69 H new ATOM 0 HB3 ASP A 53 -8.303 10.697 -1.017 1.00 0.69 H new ATOM 829 N GLY A 54 -11.144 11.707 -1.120 1.00 0.76 N ATOM 830 CA GLY A 54 -12.053 12.667 -1.717 1.00 0.99 C ATOM 831 C GLY A 54 -13.442 12.568 -1.116 1.00 1.06 C ATOM 832 O GLY A 54 -14.005 13.563 -0.663 1.00 1.27 O ATOM 0 H GLY A 54 -10.965 10.878 -1.686 1.00 0.76 H new ATOM 0 HA2 GLY A 54 -11.665 13.675 -1.573 1.00 0.99 H new ATOM 0 HA3 GLY A 54 -12.108 12.497 -2.792 1.00 0.99 H new ATOM 836 N LEU A 55 -13.985 11.350 -1.098 1.00 0.96 N ATOM 837 CA LEU A 55 -15.307 11.105 -0.530 1.00 1.08 C ATOM 838 C LEU A 55 -15.261 11.221 0.985 1.00 1.17 C ATOM 839 O LEU A 55 -15.728 12.204 1.559 1.00 1.46 O ATOM 840 CB LEU A 55 -15.810 9.718 -0.935 1.00 1.14 C ATOM 841 CG LEU A 55 -16.052 9.530 -2.434 1.00 1.50 C ATOM 842 CD1 LEU A 55 -16.524 8.113 -2.725 1.00 2.32 C ATOM 843 CD2 LEU A 55 -17.067 10.544 -2.939 1.00 2.04 C ATOM 0 H LEU A 55 -13.527 10.518 -1.471 1.00 0.96 H new ATOM 0 HA LEU A 55 -15.995 11.856 -0.918 1.00 1.08 H new ATOM 0 HB2 LEU A 55 -15.086 8.974 -0.603 1.00 1.14 H new ATOM 0 HB3 LEU A 55 -16.740 9.516 -0.404 1.00 1.14 H new ATOM 0 HG LEU A 55 -15.110 9.693 -2.959 1.00 1.50 H new ATOM 0 HD11 LEU A 55 -16.691 7.998 -3.796 1.00 2.32 H new ATOM 0 HD12 LEU A 55 -15.765 7.402 -2.398 1.00 2.32 H new ATOM 0 HD13 LEU A 55 -17.454 7.922 -2.190 1.00 2.32 H new ATOM 0 HD21 LEU A 55 -17.228 10.397 -4.007 1.00 2.04 H new ATOM 0 HD22 LEU A 55 -18.010 10.411 -2.408 1.00 2.04 H new ATOM 0 HD23 LEU A 55 -16.692 11.552 -2.764 1.00 2.04 H new ATOM 855 N GLU A 56 -14.683 10.215 1.629 1.00 1.14 N ATOM 856 CA GLU A 56 -14.562 10.204 3.083 1.00 1.35 C ATOM 857 C GLU A 56 -13.438 11.129 3.544 1.00 1.40 C ATOM 858 O GLU A 56 -12.501 10.698 4.215 1.00 1.53 O ATOM 859 CB GLU A 56 -14.316 8.778 3.583 1.00 1.50 C ATOM 860 CG GLU A 56 -14.235 8.667 5.097 1.00 2.03 C ATOM 861 CD GLU A 56 -15.378 9.379 5.793 1.00 2.47 C ATOM 862 OE1 GLU A 56 -16.547 9.045 5.509 1.00 2.96 O ATOM 863 OE2 GLU A 56 -15.105 10.271 6.624 1.00 2.88 O ATOM 0 H GLU A 56 -14.290 9.395 1.168 1.00 1.14 H new ATOM 0 HA GLU A 56 -15.498 10.570 3.506 1.00 1.35 H new ATOM 0 HB2 GLU A 56 -15.117 8.133 3.223 1.00 1.50 H new ATOM 0 HB3 GLU A 56 -13.388 8.406 3.150 1.00 1.50 H new ATOM 0 HG2 GLU A 56 -14.239 7.615 5.382 1.00 2.03 H new ATOM 0 HG3 GLU A 56 -13.288 9.086 5.439 1.00 2.03 H new ATOM 870 N TYR A 57 -13.530 12.403 3.174 1.00 1.40 N ATOM 871 CA TYR A 57 -12.514 13.381 3.548 1.00 1.54 C ATOM 872 C TYR A 57 -12.458 13.555 5.063 1.00 1.86 C ATOM 873 O TYR A 57 -11.889 12.672 5.739 1.00 2.28 O ATOM 874 CB TYR A 57 -12.799 14.725 2.876 1.00 1.67 C ATOM 875 CG TYR A 57 -11.754 15.780 3.163 1.00 2.04 C ATOM 876 CD1 TYR A 57 -10.399 15.480 3.090 1.00 2.75 C ATOM 877 CD2 TYR A 57 -12.121 17.076 3.505 1.00 2.29 C ATOM 878 CE1 TYR A 57 -9.440 16.440 3.351 1.00 3.60 C ATOM 879 CE2 TYR A 57 -11.167 18.041 3.767 1.00 3.06 C ATOM 880 CZ TYR A 57 -9.830 17.719 3.688 1.00 3.70 C ATOM 881 OH TYR A 57 -8.877 18.677 3.946 1.00 4.67 O ATOM 882 OXT TYR A 57 -12.984 14.573 5.559 1.00 2.26 O ATOM 0 H TYR A 57 -14.296 12.781 2.617 1.00 1.40 H new ATOM 0 HA TYR A 57 -11.546 13.012 3.208 1.00 1.54 H new ATOM 0 HB2 TYR A 57 -12.866 14.576 1.798 1.00 1.67 H new ATOM 0 HB3 TYR A 57 -13.771 15.089 3.208 1.00 1.67 H new ATOM 0 HD1 TYR A 57 -10.090 14.480 2.825 1.00 2.75 H new ATOM 0 HD2 TYR A 57 -13.168 17.333 3.567 1.00 2.29 H new ATOM 0 HE1 TYR A 57 -8.391 16.190 3.291 1.00 3.60 H new ATOM 0 HE2 TYR A 57 -11.469 19.043 4.033 1.00 3.06 H new ATOM 0 HH TYR A 57 -9.317 19.524 4.167 1.00 4.67 H new