USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=9 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 69:sc= -4.66! USER MOD Single : A 16 LYS NZ :NH3+ 161:sc= 0.469 (180deg=-0.574!) USER MOD Single : A 19 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0376) USER MOD Single : A 21 LYS NZ :NH3+ -161:sc= 0.517 (180deg=0.264) USER MOD Single : A 25 TYR OH : rot -148:sc= -2.18! USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 97:sc= 0.573 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.688 K(o=-0.69,f=0) USER MOD Single : A 49 LYS NZ :NH3+ -168:sc= -0.0298 (180deg=-0.188) USER MOD Single : A 51 TYR OH : rot -30:sc= 1.7 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 -18.963 9.275 2.609 1.00 1.80 N ATOM 39 CA VAL A 4 -19.626 9.808 1.431 1.00 1.52 C ATOM 40 C VAL A 4 -20.307 8.685 0.646 1.00 1.35 C ATOM 41 O VAL A 4 -21.469 8.359 0.890 1.00 1.75 O ATOM 42 CB VAL A 4 -18.643 10.581 0.517 1.00 1.48 C ATOM 43 CG1 VAL A 4 -19.325 11.020 -0.771 1.00 2.08 C ATOM 44 CG2 VAL A 4 -18.086 11.787 1.253 1.00 1.97 C ATOM 0 HA VAL A 4 -20.383 10.513 1.774 1.00 1.52 H new ATOM 0 HB VAL A 4 -17.823 9.913 0.255 1.00 1.48 H new ATOM 0 HG11 VAL A 4 -18.612 11.560 -1.394 1.00 2.08 H new ATOM 0 HG12 VAL A 4 -19.686 10.143 -1.309 1.00 2.08 H new ATOM 0 HG13 VAL A 4 -20.166 11.671 -0.534 1.00 2.08 H new ATOM 0 HG21 VAL A 4 -17.396 12.324 0.602 1.00 1.97 H new ATOM 0 HG22 VAL A 4 -18.904 12.448 1.539 1.00 1.97 H new ATOM 0 HG23 VAL A 4 -17.558 11.456 2.147 1.00 1.97 H new ATOM 54 N PHE A 5 -19.570 8.100 -0.298 1.00 1.32 N ATOM 55 CA PHE A 5 -20.090 7.031 -1.106 1.00 1.88 C ATOM 56 C PHE A 5 -20.523 5.881 -0.224 1.00 1.68 C ATOM 57 O PHE A 5 -19.999 5.694 0.875 1.00 1.78 O ATOM 58 CB PHE A 5 -19.058 6.568 -2.127 1.00 2.50 C ATOM 59 CG PHE A 5 -19.029 7.420 -3.361 1.00 2.99 C ATOM 60 CD1 PHE A 5 -18.345 8.625 -3.374 1.00 3.34 C ATOM 61 CD2 PHE A 5 -19.700 7.019 -4.504 1.00 3.37 C ATOM 62 CE1 PHE A 5 -18.326 9.412 -4.508 1.00 4.01 C ATOM 63 CE2 PHE A 5 -19.684 7.804 -5.643 1.00 3.96 C ATOM 64 CZ PHE A 5 -18.997 9.000 -5.644 1.00 4.27 C ATOM 0 H PHE A 5 -18.607 8.360 -0.512 1.00 1.32 H new ATOM 0 HA PHE A 5 -20.957 7.400 -1.653 1.00 1.88 H new ATOM 0 HB2 PHE A 5 -18.071 6.574 -1.665 1.00 2.50 H new ATOM 0 HB3 PHE A 5 -19.272 5.537 -2.409 1.00 2.50 H new ATOM 0 HD1 PHE A 5 -17.821 8.952 -2.488 1.00 3.34 H new ATOM 0 HD2 PHE A 5 -20.241 6.084 -4.506 1.00 3.37 H new ATOM 0 HE1 PHE A 5 -17.788 10.348 -4.508 1.00 4.01 H new ATOM 0 HE2 PHE A 5 -20.209 7.481 -6.530 1.00 3.96 H new ATOM 0 HZ PHE A 5 -18.983 9.614 -6.532 1.00 4.27 H new ATOM 74 N GLU A 6 -21.468 5.107 -0.709 1.00 1.60 N ATOM 75 CA GLU A 6 -21.960 3.967 0.032 1.00 1.52 C ATOM 76 C GLU A 6 -20.799 3.056 0.421 1.00 1.24 C ATOM 77 O GLU A 6 -20.772 2.486 1.513 1.00 1.24 O ATOM 78 CB GLU A 6 -22.952 3.208 -0.835 1.00 1.66 C ATOM 79 CG GLU A 6 -24.086 4.067 -1.372 1.00 2.10 C ATOM 80 CD GLU A 6 -24.909 4.715 -0.275 1.00 2.44 C ATOM 81 OE1 GLU A 6 -24.618 4.460 0.912 1.00 2.84 O ATOM 82 OE2 GLU A 6 -25.839 5.481 -0.603 1.00 2.75 O ATOM 0 H GLU A 6 -21.912 5.247 -1.616 1.00 1.60 H new ATOM 0 HA GLU A 6 -22.454 4.306 0.943 1.00 1.52 H new ATOM 0 HB2 GLU A 6 -22.419 2.762 -1.674 1.00 1.66 H new ATOM 0 HB3 GLU A 6 -23.374 2.388 -0.254 1.00 1.66 H new ATOM 0 HG2 GLU A 6 -23.673 4.844 -2.016 1.00 2.10 H new ATOM 0 HG3 GLU A 6 -24.738 3.452 -1.993 1.00 2.10 H new ATOM 89 N TYR A 7 -19.841 2.939 -0.491 1.00 1.11 N ATOM 90 CA TYR A 7 -18.658 2.116 -0.287 1.00 0.94 C ATOM 91 C TYR A 7 -19.009 0.639 -0.124 1.00 0.89 C ATOM 92 O TYR A 7 -18.649 0.009 0.870 1.00 1.24 O ATOM 93 CB TYR A 7 -17.850 2.617 0.911 1.00 1.04 C ATOM 94 CG TYR A 7 -16.598 3.358 0.497 1.00 0.98 C ATOM 95 CD1 TYR A 7 -15.726 2.806 -0.432 1.00 0.85 C ATOM 96 CD2 TYR A 7 -16.286 4.603 1.026 1.00 1.26 C ATOM 97 CE1 TYR A 7 -14.586 3.468 -0.824 1.00 1.02 C ATOM 98 CE2 TYR A 7 -15.141 5.273 0.639 1.00 1.37 C ATOM 99 CZ TYR A 7 -14.296 4.701 -0.287 1.00 1.27 C ATOM 100 OH TYR A 7 -13.162 5.370 -0.682 1.00 1.49 O ATOM 0 H TYR A 7 -19.864 3.413 -1.394 1.00 1.11 H new ATOM 0 HA TYR A 7 -18.044 2.205 -1.183 1.00 0.94 H new ATOM 0 HB2 TYR A 7 -18.474 3.275 1.516 1.00 1.04 H new ATOM 0 HB3 TYR A 7 -17.576 1.770 1.540 1.00 1.04 H new ATOM 0 HD1 TYR A 7 -15.947 1.837 -0.855 1.00 0.85 H new ATOM 0 HD2 TYR A 7 -16.948 5.054 1.750 1.00 1.26 H new ATOM 0 HE1 TYR A 7 -13.922 3.022 -1.550 1.00 1.02 H new ATOM 0 HE2 TYR A 7 -14.910 6.240 1.060 1.00 1.37 H new ATOM 0 HH TYR A 7 -13.263 5.665 -1.611 1.00 1.49 H new ATOM 110 N ALA A 8 -19.703 0.090 -1.114 1.00 0.77 N ATOM 111 CA ALA A 8 -20.096 -1.307 -1.104 1.00 0.72 C ATOM 112 C ALA A 8 -19.641 -1.959 -2.401 1.00 0.62 C ATOM 113 O ALA A 8 -20.392 -2.702 -3.033 1.00 0.69 O ATOM 114 CB ALA A 8 -21.601 -1.441 -0.934 1.00 0.89 C ATOM 0 H ALA A 8 -20.007 0.602 -1.942 1.00 0.77 H new ATOM 0 HA ALA A 8 -19.622 -1.810 -0.261 1.00 0.72 H new ATOM 0 HB1 ALA A 8 -21.874 -2.496 -0.929 1.00 0.89 H new ATOM 0 HB2 ALA A 8 -21.903 -0.984 0.008 1.00 0.89 H new ATOM 0 HB3 ALA A 8 -22.106 -0.939 -1.759 1.00 0.89 H new ATOM 120 N GLU A 9 -18.404 -1.667 -2.798 1.00 0.57 N ATOM 121 CA GLU A 9 -17.859 -2.213 -4.010 1.00 0.59 C ATOM 122 C GLU A 9 -17.711 -3.711 -3.868 1.00 0.51 C ATOM 123 O GLU A 9 -17.950 -4.463 -4.811 1.00 0.56 O ATOM 124 CB GLU A 9 -16.522 -1.561 -4.382 1.00 0.71 C ATOM 125 CG GLU A 9 -15.705 -0.994 -3.229 1.00 0.64 C ATOM 126 CD GLU A 9 -16.181 0.395 -2.847 1.00 0.75 C ATOM 127 OE1 GLU A 9 -17.133 0.489 -2.049 1.00 1.28 O ATOM 128 OE2 GLU A 9 -15.633 1.381 -3.384 1.00 1.19 O ATOM 0 H GLU A 9 -17.770 -1.053 -2.287 1.00 0.57 H new ATOM 0 HA GLU A 9 -18.551 -1.996 -4.824 1.00 0.59 H new ATOM 0 HB2 GLU A 9 -15.913 -2.301 -4.902 1.00 0.71 H new ATOM 0 HB3 GLU A 9 -16.719 -0.756 -5.090 1.00 0.71 H new ATOM 0 HG2 GLU A 9 -15.780 -1.657 -2.367 1.00 0.64 H new ATOM 0 HG3 GLU A 9 -14.653 -0.956 -3.510 1.00 0.64 H new ATOM 135 N VAL A 10 -17.336 -4.138 -2.665 1.00 0.43 N ATOM 136 CA VAL A 10 -17.179 -5.554 -2.363 1.00 0.42 C ATOM 137 C VAL A 10 -16.467 -6.271 -3.485 1.00 0.46 C ATOM 138 O VAL A 10 -16.925 -7.286 -4.000 1.00 0.53 O ATOM 139 CB VAL A 10 -18.546 -6.171 -2.096 1.00 0.52 C ATOM 140 CG1 VAL A 10 -19.430 -6.138 -3.338 1.00 0.94 C ATOM 141 CG2 VAL A 10 -18.417 -7.580 -1.542 1.00 1.06 C ATOM 0 H VAL A 10 -17.135 -3.518 -1.881 1.00 0.43 H new ATOM 0 HA VAL A 10 -16.564 -5.661 -1.469 1.00 0.42 H new ATOM 0 HB VAL A 10 -19.035 -5.562 -1.336 1.00 0.52 H new ATOM 0 HG11 VAL A 10 -20.397 -6.587 -3.109 1.00 0.94 H new ATOM 0 HG12 VAL A 10 -19.575 -5.105 -3.654 1.00 0.94 H new ATOM 0 HG13 VAL A 10 -18.951 -6.699 -4.141 1.00 0.94 H new ATOM 0 HG21 VAL A 10 -19.410 -7.993 -1.362 1.00 1.06 H new ATOM 0 HG22 VAL A 10 -17.888 -8.206 -2.260 1.00 1.06 H new ATOM 0 HG23 VAL A 10 -17.860 -7.553 -0.605 1.00 1.06 H new ATOM 151 N ASP A 11 -15.339 -5.688 -3.846 1.00 0.45 N ATOM 152 CA ASP A 11 -14.474 -6.180 -4.934 1.00 0.53 C ATOM 153 C ASP A 11 -13.608 -5.063 -5.559 1.00 0.54 C ATOM 154 O ASP A 11 -12.678 -5.358 -6.308 1.00 0.68 O ATOM 155 CB ASP A 11 -15.299 -6.832 -6.049 1.00 0.64 C ATOM 156 CG ASP A 11 -15.412 -8.339 -5.893 1.00 1.20 C ATOM 157 OD1 ASP A 11 -14.361 -9.012 -5.854 1.00 1.94 O ATOM 158 OD2 ASP A 11 -16.551 -8.844 -5.815 1.00 1.69 O ATOM 0 H ASP A 11 -14.981 -4.847 -3.393 1.00 0.45 H new ATOM 0 HA ASP A 11 -13.815 -6.917 -4.474 1.00 0.53 H new ATOM 0 HB2 ASP A 11 -16.298 -6.396 -6.058 1.00 0.64 H new ATOM 0 HB3 ASP A 11 -14.843 -6.604 -7.013 1.00 0.64 H new ATOM 163 N GLU A 12 -13.919 -3.788 -5.285 1.00 0.49 N ATOM 164 CA GLU A 12 -13.149 -2.673 -5.876 1.00 0.54 C ATOM 165 C GLU A 12 -12.757 -1.600 -4.845 1.00 0.50 C ATOM 166 O GLU A 12 -13.234 -0.473 -4.931 1.00 0.60 O ATOM 167 CB GLU A 12 -13.990 -2.010 -6.955 1.00 0.64 C ATOM 168 CG GLU A 12 -14.556 -2.981 -7.977 1.00 1.27 C ATOM 169 CD GLU A 12 -15.318 -2.279 -9.086 1.00 1.74 C ATOM 170 OE1 GLU A 12 -16.311 -1.589 -8.778 1.00 2.23 O ATOM 171 OE2 GLU A 12 -14.921 -2.422 -10.260 1.00 2.26 O ATOM 0 H GLU A 12 -14.682 -3.502 -4.671 1.00 0.49 H new ATOM 0 HA GLU A 12 -12.230 -3.098 -6.280 1.00 0.54 H new ATOM 0 HB2 GLU A 12 -14.813 -1.474 -6.482 1.00 0.64 H new ATOM 0 HB3 GLU A 12 -13.381 -1.268 -7.472 1.00 0.64 H new ATOM 0 HG2 GLU A 12 -13.742 -3.562 -8.411 1.00 1.27 H new ATOM 0 HG3 GLU A 12 -15.219 -3.686 -7.475 1.00 1.27 H new ATOM 178 N ILE A 13 -11.871 -1.946 -3.910 1.00 0.42 N ATOM 179 CA ILE A 13 -11.390 -1.042 -2.858 1.00 0.38 C ATOM 180 C ILE A 13 -12.462 -0.153 -2.193 1.00 0.39 C ATOM 181 O ILE A 13 -13.245 0.539 -2.835 1.00 0.52 O ATOM 182 CB ILE A 13 -10.222 -0.149 -3.330 1.00 0.48 C ATOM 183 CG1 ILE A 13 -10.574 0.660 -4.588 1.00 1.00 C ATOM 184 CG2 ILE A 13 -8.981 -0.986 -3.582 1.00 0.95 C ATOM 185 CD1 ILE A 13 -11.511 1.824 -4.337 1.00 1.56 C ATOM 0 H ILE A 13 -11.459 -2.878 -3.860 1.00 0.42 H new ATOM 0 HA ILE A 13 -11.046 -1.738 -2.093 1.00 0.38 H new ATOM 0 HB ILE A 13 -10.024 0.563 -2.529 1.00 0.48 H new ATOM 0 HG12 ILE A 13 -9.653 1.039 -5.032 1.00 1.00 H new ATOM 0 HG13 ILE A 13 -11.030 -0.007 -5.320 1.00 1.00 H new ATOM 0 HG21 ILE A 13 -8.168 -0.340 -3.914 1.00 0.95 H new ATOM 0 HG22 ILE A 13 -8.690 -1.492 -2.661 1.00 0.95 H new ATOM 0 HG23 ILE A 13 -9.193 -1.728 -4.352 1.00 0.95 H new ATOM 0 HD11 ILE A 13 -11.708 2.341 -5.276 1.00 1.56 H new ATOM 0 HD12 ILE A 13 -12.449 1.453 -3.923 1.00 1.56 H new ATOM 0 HD13 ILE A 13 -11.051 2.516 -3.631 1.00 1.56 H new ATOM 197 N VAL A 14 -12.444 -0.175 -0.862 1.00 0.33 N ATOM 198 CA VAL A 14 -13.345 0.614 -0.040 1.00 0.37 C ATOM 199 C VAL A 14 -12.530 1.605 0.794 1.00 0.37 C ATOM 200 O VAL A 14 -13.011 2.684 1.133 1.00 0.48 O ATOM 201 CB VAL A 14 -14.249 -0.281 0.878 1.00 0.38 C ATOM 202 CG1 VAL A 14 -14.162 0.078 2.367 1.00 0.44 C ATOM 203 CG2 VAL A 14 -15.698 -0.206 0.445 1.00 0.51 C ATOM 0 H VAL A 14 -11.795 -0.748 -0.323 1.00 0.33 H new ATOM 0 HA VAL A 14 -14.020 1.159 -0.700 1.00 0.37 H new ATOM 0 HB VAL A 14 -13.865 -1.294 0.760 1.00 0.38 H new ATOM 0 HG11 VAL A 14 -14.814 -0.582 2.939 1.00 0.44 H new ATOM 0 HG12 VAL A 14 -13.134 -0.040 2.710 1.00 0.44 H new ATOM 0 HG13 VAL A 14 -14.476 1.112 2.511 1.00 0.44 H new ATOM 0 HG21 VAL A 14 -16.305 -0.835 1.096 1.00 0.51 H new ATOM 0 HG22 VAL A 14 -16.044 0.825 0.510 1.00 0.51 H new ATOM 0 HG23 VAL A 14 -15.789 -0.555 -0.584 1.00 0.51 H new ATOM 213 N GLU A 15 -11.298 1.234 1.152 1.00 0.28 N ATOM 214 CA GLU A 15 -10.493 2.140 1.963 1.00 0.30 C ATOM 215 C GLU A 15 -9.042 2.248 1.493 1.00 0.31 C ATOM 216 O GLU A 15 -8.695 1.793 0.403 1.00 0.56 O ATOM 217 CB GLU A 15 -10.537 1.745 3.437 1.00 0.33 C ATOM 218 CG GLU A 15 -11.197 2.813 4.293 1.00 0.77 C ATOM 219 CD GLU A 15 -11.187 2.470 5.770 1.00 1.01 C ATOM 220 OE1 GLU A 15 -11.762 1.425 6.141 1.00 1.34 O ATOM 221 OE2 GLU A 15 -10.602 3.245 6.555 1.00 1.44 O ATOM 0 H GLU A 15 -10.853 0.350 0.904 1.00 0.28 H new ATOM 0 HA GLU A 15 -10.941 3.126 1.839 1.00 0.30 H new ATOM 0 HB2 GLU A 15 -11.081 0.807 3.545 1.00 0.33 H new ATOM 0 HB3 GLU A 15 -9.523 1.569 3.795 1.00 0.33 H new ATOM 0 HG2 GLU A 15 -10.684 3.762 4.142 1.00 0.77 H new ATOM 0 HG3 GLU A 15 -12.227 2.951 3.964 1.00 0.77 H new ATOM 228 N LYS A 16 -8.206 2.886 2.326 1.00 0.26 N ATOM 229 CA LYS A 16 -6.795 3.099 1.999 1.00 0.29 C ATOM 230 C LYS A 16 -6.074 3.849 3.111 1.00 0.47 C ATOM 231 O LYS A 16 -6.715 4.322 4.047 1.00 0.82 O ATOM 232 CB LYS A 16 -6.706 3.908 0.722 1.00 0.45 C ATOM 233 CG LYS A 16 -7.005 5.400 0.864 1.00 0.89 C ATOM 234 CD LYS A 16 -5.784 6.192 1.315 1.00 1.44 C ATOM 235 CE LYS A 16 -5.973 7.677 1.083 1.00 2.23 C ATOM 236 NZ LYS A 16 -4.787 8.463 1.520 1.00 3.04 N ATOM 0 H LYS A 16 -8.487 3.262 3.231 1.00 0.26 H new ATOM 0 HA LYS A 16 -6.319 2.126 1.877 1.00 0.29 H new ATOM 0 HB2 LYS A 16 -5.703 3.794 0.310 1.00 0.45 H new ATOM 0 HB3 LYS A 16 -7.399 3.484 -0.005 1.00 0.45 H new ATOM 0 HG2 LYS A 16 -7.357 5.791 -0.091 1.00 0.89 H new ATOM 0 HG3 LYS A 16 -7.812 5.540 1.583 1.00 0.89 H new ATOM 0 HD2 LYS A 16 -5.599 6.008 2.373 1.00 1.44 H new ATOM 0 HD3 LYS A 16 -4.904 5.847 0.773 1.00 1.44 H new ATOM 0 HE2 LYS A 16 -6.158 7.858 0.024 1.00 2.23 H new ATOM 0 HE3 LYS A 16 -6.855 8.020 1.624 1.00 2.23 H new ATOM 0 HZ1 LYS A 16 -4.805 9.399 1.068 1.00 3.04 H new ATOM 0 HZ2 LYS A 16 -4.808 8.577 2.554 1.00 3.04 H new ATOM 0 HZ3 LYS A 16 -3.918 7.963 1.244 1.00 3.04 H new ATOM 250 N ARG A 17 -4.746 4.007 2.980 1.00 0.44 N ATOM 251 CA ARG A 17 -3.969 4.765 3.963 1.00 0.63 C ATOM 252 C ARG A 17 -2.470 4.530 3.800 1.00 1.08 C ATOM 253 O ARG A 17 -1.968 3.436 4.056 1.00 1.89 O ATOM 254 CB ARG A 17 -4.395 4.436 5.402 1.00 1.24 C ATOM 255 CG ARG A 17 -4.466 2.946 5.702 1.00 2.28 C ATOM 256 CD ARG A 17 -3.302 2.498 6.572 1.00 3.13 C ATOM 257 NE ARG A 17 -3.271 3.201 7.852 1.00 3.73 N ATOM 258 CZ ARG A 17 -4.195 3.056 8.798 1.00 4.40 C ATOM 259 NH1 ARG A 17 -5.187 2.193 8.634 1.00 4.67 N ATOM 260 NH2 ARG A 17 -4.115 3.762 9.917 1.00 5.19 N ATOM 0 H ARG A 17 -4.197 3.623 2.211 1.00 0.44 H new ATOM 0 HA ARG A 17 -4.176 5.818 3.774 1.00 0.63 H new ATOM 0 HB2 ARG A 17 -3.693 4.902 6.093 1.00 1.24 H new ATOM 0 HB3 ARG A 17 -5.372 4.881 5.591 1.00 1.24 H new ATOM 0 HG2 ARG A 17 -5.406 2.719 6.205 1.00 2.28 H new ATOM 0 HG3 ARG A 17 -4.461 2.385 4.768 1.00 2.28 H new ATOM 0 HD2 ARG A 17 -3.375 1.425 6.750 1.00 3.13 H new ATOM 0 HD3 ARG A 17 -2.366 2.671 6.041 1.00 3.13 H new ATOM 0 HE ARG A 17 -2.496 3.840 8.031 1.00 3.73 H new ATOM 0 HH11 ARG A 17 -5.244 1.637 7.780 1.00 4.67 H new ATOM 0 HH12 ARG A 17 -5.894 2.084 9.361 1.00 4.67 H new ATOM 0 HH21 ARG A 17 -3.345 4.417 10.053 1.00 5.19 H new ATOM 0 HH22 ARG A 17 -4.824 3.651 10.642 1.00 5.19 H new ATOM 274 N GLY A 18 -1.763 5.575 3.389 1.00 1.31 N ATOM 275 CA GLY A 18 -0.328 5.484 3.215 1.00 2.00 C ATOM 276 C GLY A 18 0.247 6.721 2.558 1.00 2.22 C ATOM 277 O GLY A 18 -0.401 7.767 2.514 1.00 2.45 O ATOM 0 H GLY A 18 -2.162 6.489 3.172 1.00 1.31 H new ATOM 0 HA2 GLY A 18 0.146 5.337 4.186 1.00 2.00 H new ATOM 0 HA3 GLY A 18 -0.092 4.609 2.609 1.00 2.00 H new ATOM 281 N LYS A 19 1.463 6.602 2.041 1.00 2.48 N ATOM 282 CA LYS A 19 2.119 7.719 1.375 1.00 2.97 C ATOM 283 C LYS A 19 3.198 7.202 0.424 1.00 2.66 C ATOM 284 O LYS A 19 3.135 6.064 -0.037 1.00 2.54 O ATOM 285 CB LYS A 19 2.730 8.672 2.411 1.00 3.46 C ATOM 286 CG LYS A 19 1.766 9.088 3.513 1.00 4.17 C ATOM 287 CD LYS A 19 2.421 10.046 4.499 1.00 4.98 C ATOM 288 CE LYS A 19 2.938 11.304 3.815 1.00 5.96 C ATOM 289 NZ LYS A 19 1.842 12.101 3.196 1.00 6.54 N ATOM 0 H LYS A 19 2.014 5.744 2.070 1.00 2.48 H new ATOM 0 HA LYS A 19 1.377 8.269 0.796 1.00 2.97 H new ATOM 0 HB2 LYS A 19 3.598 8.192 2.863 1.00 3.46 H new ATOM 0 HB3 LYS A 19 3.090 9.565 1.900 1.00 3.46 H new ATOM 0 HG2 LYS A 19 0.890 9.563 3.071 1.00 4.17 H new ATOM 0 HG3 LYS A 19 1.415 8.203 4.043 1.00 4.17 H new ATOM 0 HD2 LYS A 19 1.701 10.322 5.269 1.00 4.98 H new ATOM 0 HD3 LYS A 19 3.246 9.541 5.001 1.00 4.98 H new ATOM 0 HE2 LYS A 19 3.466 11.920 4.543 1.00 5.96 H new ATOM 0 HE3 LYS A 19 3.661 11.027 3.048 1.00 5.96 H new ATOM 0 HZ1 LYS A 19 2.227 12.996 2.832 1.00 6.54 H new ATOM 0 HZ2 LYS A 19 1.420 11.562 2.413 1.00 6.54 H new ATOM 0 HZ3 LYS A 19 1.113 12.303 3.910 1.00 6.54 H new ATOM 303 N GLY A 20 4.189 8.031 0.129 1.00 2.95 N ATOM 304 CA GLY A 20 5.251 7.613 -0.762 1.00 3.08 C ATOM 305 C GLY A 20 5.978 6.384 -0.257 1.00 2.93 C ATOM 306 O GLY A 20 6.514 5.603 -1.044 1.00 3.38 O ATOM 0 H GLY A 20 4.276 8.981 0.489 1.00 2.95 H new ATOM 0 HA2 GLY A 20 4.834 7.406 -1.748 1.00 3.08 H new ATOM 0 HA3 GLY A 20 5.963 8.429 -0.882 1.00 3.08 H new ATOM 310 N LYS A 21 6.020 6.223 1.063 1.00 2.71 N ATOM 311 CA LYS A 21 6.715 5.094 1.673 1.00 2.99 C ATOM 312 C LYS A 21 5.966 3.769 1.509 1.00 2.67 C ATOM 313 O LYS A 21 6.594 2.741 1.257 1.00 3.19 O ATOM 314 CB LYS A 21 6.989 5.358 3.159 1.00 3.64 C ATOM 315 CG LYS A 21 5.774 5.209 4.066 1.00 4.42 C ATOM 316 CD LYS A 21 4.763 6.323 3.861 1.00 5.23 C ATOM 317 CE LYS A 21 3.663 6.265 4.909 1.00 5.87 C ATOM 318 NZ LYS A 21 2.953 4.958 4.894 1.00 6.40 N ATOM 0 H LYS A 21 5.582 6.859 1.729 1.00 2.71 H new ATOM 0 HA LYS A 21 7.661 4.998 1.140 1.00 2.99 H new ATOM 0 HB2 LYS A 21 7.765 4.673 3.499 1.00 3.64 H new ATOM 0 HB3 LYS A 21 7.385 6.368 3.268 1.00 3.64 H new ATOM 0 HG2 LYS A 21 5.296 4.248 3.875 1.00 4.42 H new ATOM 0 HG3 LYS A 21 6.099 5.203 5.107 1.00 4.42 H new ATOM 0 HD2 LYS A 21 5.266 7.289 3.911 1.00 5.23 H new ATOM 0 HD3 LYS A 21 4.326 6.243 2.866 1.00 5.23 H new ATOM 0 HE2 LYS A 21 4.093 6.434 5.896 1.00 5.87 H new ATOM 0 HE3 LYS A 21 2.949 7.069 4.731 1.00 5.87 H new ATOM 0 HZ1 LYS A 21 2.034 5.057 5.370 1.00 6.40 H new ATOM 0 HZ2 LYS A 21 2.803 4.656 3.910 1.00 6.40 H new ATOM 0 HZ3 LYS A 21 3.526 4.246 5.391 1.00 6.40 H new ATOM 332 N ASP A 22 4.635 3.775 1.654 1.00 2.05 N ATOM 333 CA ASP A 22 3.859 2.551 1.523 1.00 1.82 C ATOM 334 C ASP A 22 2.383 2.786 1.792 1.00 1.49 C ATOM 335 O ASP A 22 1.970 3.138 2.895 1.00 1.91 O ATOM 336 CB ASP A 22 4.383 1.476 2.476 1.00 2.35 C ATOM 337 CG ASP A 22 3.573 0.196 2.407 1.00 2.77 C ATOM 338 OD1 ASP A 22 3.504 -0.404 1.312 1.00 3.28 O ATOM 339 OD2 ASP A 22 3.010 -0.209 3.445 1.00 3.13 O ATOM 0 H ASP A 22 4.084 4.608 1.860 1.00 2.05 H new ATOM 0 HA ASP A 22 3.970 2.212 0.493 1.00 1.82 H new ATOM 0 HB2 ASP A 22 5.423 1.257 2.236 1.00 2.35 H new ATOM 0 HB3 ASP A 22 4.365 1.859 3.496 1.00 2.35 H new ATOM 344 N VAL A 23 1.611 2.556 0.754 1.00 0.98 N ATOM 345 CA VAL A 23 0.158 2.693 0.787 1.00 0.77 C ATOM 346 C VAL A 23 -0.472 1.398 0.309 1.00 0.57 C ATOM 347 O VAL A 23 0.226 0.431 0.002 1.00 0.70 O ATOM 348 CB VAL A 23 -0.339 3.812 -0.144 1.00 0.90 C ATOM 349 CG1 VAL A 23 -1.588 4.475 0.418 1.00 1.50 C ATOM 350 CG2 VAL A 23 0.742 4.848 -0.414 1.00 1.54 C ATOM 0 H VAL A 23 1.973 2.264 -0.154 1.00 0.98 H new ATOM 0 HA VAL A 23 -0.122 2.932 1.813 1.00 0.77 H new ATOM 0 HB VAL A 23 -0.593 3.347 -1.096 1.00 0.90 H new ATOM 0 HG11 VAL A 23 -1.918 5.262 -0.260 1.00 1.50 H new ATOM 0 HG12 VAL A 23 -2.378 3.732 0.523 1.00 1.50 H new ATOM 0 HG13 VAL A 23 -1.363 4.907 1.393 1.00 1.50 H new ATOM 0 HG21 VAL A 23 0.349 5.620 -1.076 1.00 1.54 H new ATOM 0 HG22 VAL A 23 1.055 5.301 0.527 1.00 1.54 H new ATOM 0 HG23 VAL A 23 1.598 4.366 -0.887 1.00 1.54 H new ATOM 360 N GLU A 24 -1.790 1.393 0.230 1.00 0.53 N ATOM 361 CA GLU A 24 -2.528 0.236 -0.227 1.00 0.45 C ATOM 362 C GLU A 24 -4.036 0.439 -0.089 1.00 0.44 C ATOM 363 O GLU A 24 -4.520 1.169 0.776 1.00 0.47 O ATOM 364 CB GLU A 24 -2.011 -1.031 0.446 1.00 0.66 C ATOM 365 CG GLU A 24 -1.674 -0.834 1.906 1.00 1.82 C ATOM 366 CD GLU A 24 -1.588 -2.124 2.690 1.00 2.49 C ATOM 367 OE1 GLU A 24 -2.635 -2.779 2.875 1.00 2.95 O ATOM 368 OE2 GLU A 24 -0.475 -2.480 3.117 1.00 3.03 O ATOM 0 H GLU A 24 -2.375 2.190 0.481 1.00 0.53 H new ATOM 0 HA GLU A 24 -2.354 0.108 -1.295 1.00 0.45 H new ATOM 0 HB2 GLU A 24 -2.763 -1.815 0.356 1.00 0.66 H new ATOM 0 HB3 GLU A 24 -1.123 -1.379 -0.082 1.00 0.66 H new ATOM 0 HG2 GLU A 24 -0.722 -0.309 1.982 1.00 1.82 H new ATOM 0 HG3 GLU A 24 -2.429 -0.193 2.361 1.00 1.82 H new ATOM 375 N TYR A 25 -4.745 -0.168 -1.043 1.00 0.44 N ATOM 376 CA TYR A 25 -6.187 -0.039 -1.175 1.00 0.46 C ATOM 377 C TYR A 25 -6.830 -1.386 -1.391 1.00 0.50 C ATOM 378 O TYR A 25 -6.441 -2.118 -2.285 1.00 0.76 O ATOM 379 CB TYR A 25 -6.492 0.880 -2.372 1.00 0.46 C ATOM 380 CG TYR A 25 -5.763 2.185 -2.272 1.00 0.41 C ATOM 381 CD1 TYR A 25 -4.382 2.223 -2.275 1.00 0.42 C ATOM 382 CD2 TYR A 25 -6.446 3.362 -2.095 1.00 0.48 C ATOM 383 CE1 TYR A 25 -3.700 3.389 -2.097 1.00 0.46 C ATOM 384 CE2 TYR A 25 -5.771 4.551 -1.931 1.00 0.56 C ATOM 385 CZ TYR A 25 -4.391 4.560 -1.925 1.00 0.49 C ATOM 386 OH TYR A 25 -3.707 5.741 -1.735 1.00 0.67 O ATOM 0 H TYR A 25 -4.323 -0.769 -1.751 1.00 0.44 H new ATOM 0 HA TYR A 25 -6.593 0.387 -0.257 1.00 0.46 H new ATOM 0 HB2 TYR A 25 -6.211 0.377 -3.297 1.00 0.46 H new ATOM 0 HB3 TYR A 25 -7.565 1.066 -2.423 1.00 0.46 H new ATOM 0 HD1 TYR A 25 -3.830 1.307 -2.422 1.00 0.42 H new ATOM 0 HD2 TYR A 25 -7.526 3.356 -2.084 1.00 0.48 H new ATOM 0 HE1 TYR A 25 -2.620 3.390 -2.091 1.00 0.46 H new ATOM 0 HE2 TYR A 25 -6.320 5.473 -1.808 1.00 0.56 H new ATOM 0 HH TYR A 25 -4.234 6.336 -1.161 1.00 0.67 H new ATOM 396 N LEU A 26 -7.806 -1.699 -0.546 1.00 0.29 N ATOM 397 CA LEU A 26 -8.520 -2.969 -0.599 1.00 0.30 C ATOM 398 C LEU A 26 -9.275 -3.178 0.706 1.00 0.25 C ATOM 399 O LEU A 26 -8.798 -3.853 1.587 1.00 0.35 O ATOM 400 CB LEU A 26 -7.534 -4.134 -0.797 1.00 0.43 C ATOM 401 CG LEU A 26 -7.216 -4.612 -2.231 1.00 0.86 C ATOM 402 CD1 LEU A 26 -7.069 -6.124 -2.260 1.00 1.45 C ATOM 403 CD2 LEU A 26 -8.249 -4.148 -3.253 1.00 1.65 C ATOM 0 H LEU A 26 -8.125 -1.077 0.197 1.00 0.29 H new ATOM 0 HA LEU A 26 -9.216 -2.944 -1.438 1.00 0.30 H new ATOM 0 HB2 LEU A 26 -6.592 -3.850 -0.328 1.00 0.43 H new ATOM 0 HB3 LEU A 26 -7.921 -4.990 -0.243 1.00 0.43 H new ATOM 0 HG LEU A 26 -6.270 -4.153 -2.519 1.00 0.86 H new ATOM 0 HD11 LEU A 26 -6.845 -6.448 -3.276 1.00 1.45 H new ATOM 0 HD12 LEU A 26 -6.258 -6.423 -1.596 1.00 1.45 H new ATOM 0 HD13 LEU A 26 -7.999 -6.586 -1.928 1.00 1.45 H new ATOM 0 HD21 LEU A 26 -7.973 -4.514 -4.242 1.00 1.65 H new ATOM 0 HD22 LEU A 26 -9.230 -4.539 -2.982 1.00 1.65 H new ATOM 0 HD23 LEU A 26 -8.284 -3.059 -3.266 1.00 1.65 H new ATOM 415 N VAL A 27 -10.443 -2.595 0.853 1.00 0.22 N ATOM 416 CA VAL A 27 -11.180 -2.756 2.098 1.00 0.23 C ATOM 417 C VAL A 27 -12.667 -2.975 1.839 1.00 0.22 C ATOM 418 O VAL A 27 -13.519 -2.457 2.552 1.00 0.33 O ATOM 419 CB VAL A 27 -10.986 -1.527 3.001 1.00 0.30 C ATOM 420 CG1 VAL A 27 -11.744 -1.675 4.313 1.00 0.39 C ATOM 421 CG2 VAL A 27 -9.509 -1.291 3.269 1.00 0.41 C ATOM 0 H VAL A 27 -10.900 -2.017 0.148 1.00 0.22 H new ATOM 0 HA VAL A 27 -10.786 -3.638 2.602 1.00 0.23 H new ATOM 0 HB VAL A 27 -11.392 -0.663 2.475 1.00 0.30 H new ATOM 0 HG11 VAL A 27 -11.585 -0.789 4.927 1.00 0.39 H new ATOM 0 HG12 VAL A 27 -12.808 -1.788 4.107 1.00 0.39 H new ATOM 0 HG13 VAL A 27 -11.382 -2.555 4.845 1.00 0.39 H new ATOM 0 HG21 VAL A 27 -9.391 -0.417 3.910 1.00 0.41 H new ATOM 0 HG22 VAL A 27 -9.085 -2.164 3.764 1.00 0.41 H new ATOM 0 HG23 VAL A 27 -8.990 -1.122 2.325 1.00 0.41 H new ATOM 431 N ARG A 28 -12.979 -3.695 0.772 1.00 0.17 N ATOM 432 CA ARG A 28 -14.375 -3.891 0.381 1.00 0.23 C ATOM 433 C ARG A 28 -14.816 -5.326 0.145 1.00 0.29 C ATOM 434 O ARG A 28 -15.917 -5.721 0.525 1.00 0.51 O ATOM 435 CB ARG A 28 -14.631 -3.129 -0.917 1.00 0.30 C ATOM 436 CG ARG A 28 -13.400 -2.850 -1.788 1.00 0.32 C ATOM 437 CD ARG A 28 -12.868 -4.098 -2.462 1.00 0.44 C ATOM 438 NE ARG A 28 -11.570 -4.543 -1.965 1.00 0.66 N ATOM 439 CZ ARG A 28 -10.952 -5.631 -2.423 1.00 0.88 C ATOM 440 NH1 ARG A 28 -11.459 -6.312 -3.430 1.00 0.60 N ATOM 441 NH2 ARG A 28 -9.825 -6.031 -1.884 1.00 1.56 N ATOM 0 H ARG A 28 -12.297 -4.150 0.165 1.00 0.17 H new ATOM 0 HA ARG A 28 -14.949 -3.531 1.235 1.00 0.23 H new ATOM 0 HB2 ARG A 28 -15.351 -3.693 -1.510 1.00 0.30 H new ATOM 0 HB3 ARG A 28 -15.099 -2.176 -0.669 1.00 0.30 H new ATOM 0 HG2 ARG A 28 -13.657 -2.113 -2.548 1.00 0.32 H new ATOM 0 HG3 ARG A 28 -12.615 -2.412 -1.172 1.00 0.32 H new ATOM 0 HD2 ARG A 28 -13.590 -4.904 -2.330 1.00 0.44 H new ATOM 0 HD3 ARG A 28 -12.790 -3.913 -3.533 1.00 0.44 H new ATOM 0 HE ARG A 28 -11.115 -3.996 -1.234 1.00 0.66 H new ATOM 0 HH11 ARG A 28 -12.330 -6.007 -3.864 1.00 0.60 H new ATOM 0 HH12 ARG A 28 -10.980 -7.144 -3.775 1.00 0.60 H new ATOM 0 HH21 ARG A 28 -9.416 -5.508 -1.109 1.00 1.56 H new ATOM 0 HH22 ARG A 28 -9.357 -6.865 -2.240 1.00 1.56 H new ATOM 455 N TRP A 29 -13.973 -6.073 -0.522 1.00 0.30 N ATOM 456 CA TRP A 29 -14.281 -7.419 -0.878 1.00 0.36 C ATOM 457 C TRP A 29 -14.859 -8.250 0.264 1.00 0.37 C ATOM 458 O TRP A 29 -16.073 -8.374 0.422 1.00 0.52 O ATOM 459 CB TRP A 29 -13.070 -8.116 -1.553 1.00 0.44 C ATOM 460 CG TRP A 29 -11.686 -8.007 -0.898 1.00 0.43 C ATOM 461 CD1 TRP A 29 -10.568 -8.664 -1.338 1.00 0.58 C ATOM 462 CD2 TRP A 29 -11.249 -7.242 0.263 1.00 0.37 C ATOM 463 NE1 TRP A 29 -9.482 -8.365 -0.547 1.00 0.60 N ATOM 464 CE2 TRP A 29 -9.864 -7.500 0.433 1.00 0.45 C ATOM 465 CE3 TRP A 29 -11.869 -6.372 1.173 1.00 0.42 C ATOM 466 CZ2 TRP A 29 -9.105 -6.922 1.457 1.00 0.45 C ATOM 467 CZ3 TRP A 29 -11.122 -5.814 2.181 1.00 0.47 C ATOM 468 CH2 TRP A 29 -9.756 -6.088 2.315 1.00 0.44 C ATOM 0 H TRP A 29 -13.054 -5.756 -0.830 1.00 0.30 H new ATOM 0 HA TRP A 29 -15.085 -7.354 -1.611 1.00 0.36 H new ATOM 0 HB2 TRP A 29 -13.309 -9.176 -1.642 1.00 0.44 H new ATOM 0 HB3 TRP A 29 -12.986 -7.722 -2.566 1.00 0.44 H new ATOM 0 HD1 TRP A 29 -10.542 -9.327 -2.190 1.00 0.58 H new ATOM 0 HE1 TRP A 29 -8.539 -8.733 -0.675 1.00 0.60 H new ATOM 0 HE3 TRP A 29 -12.921 -6.144 1.082 1.00 0.42 H new ATOM 0 HZ2 TRP A 29 -8.050 -7.128 1.562 1.00 0.45 H new ATOM 0 HZ3 TRP A 29 -11.599 -5.149 2.886 1.00 0.47 H new ATOM 0 HH2 TRP A 29 -9.204 -5.626 3.120 1.00 0.44 H new ATOM 479 N LYS A 30 -13.971 -8.853 1.000 1.00 0.35 N ATOM 480 CA LYS A 30 -14.325 -9.745 2.097 1.00 0.43 C ATOM 481 C LYS A 30 -14.517 -9.004 3.412 1.00 0.45 C ATOM 482 O LYS A 30 -15.580 -9.062 4.031 1.00 0.84 O ATOM 483 CB LYS A 30 -13.251 -10.819 2.268 1.00 0.52 C ATOM 484 CG LYS A 30 -13.514 -11.758 3.433 1.00 1.24 C ATOM 485 CD LYS A 30 -14.824 -12.503 3.252 1.00 1.88 C ATOM 486 CE LYS A 30 -15.088 -13.456 4.406 1.00 2.53 C ATOM 487 NZ LYS A 30 -16.374 -14.187 4.236 1.00 3.39 N ATOM 0 H LYS A 30 -12.966 -8.746 0.864 1.00 0.35 H new ATOM 0 HA LYS A 30 -15.278 -10.206 1.837 1.00 0.43 H new ATOM 0 HB2 LYS A 30 -13.182 -11.402 1.350 1.00 0.52 H new ATOM 0 HB3 LYS A 30 -12.285 -10.336 2.412 1.00 0.52 H new ATOM 0 HG2 LYS A 30 -12.695 -12.472 3.520 1.00 1.24 H new ATOM 0 HG3 LYS A 30 -13.541 -11.190 4.363 1.00 1.24 H new ATOM 0 HD2 LYS A 30 -15.643 -11.788 3.175 1.00 1.88 H new ATOM 0 HD3 LYS A 30 -14.800 -13.061 2.316 1.00 1.88 H new ATOM 0 HE2 LYS A 30 -14.270 -14.172 4.480 1.00 2.53 H new ATOM 0 HE3 LYS A 30 -15.108 -12.897 5.342 1.00 2.53 H new ATOM 0 HZ1 LYS A 30 -16.519 -14.827 5.043 1.00 3.39 H new ATOM 0 HZ2 LYS A 30 -17.158 -13.505 4.190 1.00 3.39 H new ATOM 0 HZ3 LYS A 30 -16.345 -14.740 3.356 1.00 3.39 H new ATOM 501 N ASP A 31 -13.458 -8.336 3.839 1.00 0.56 N ATOM 502 CA ASP A 31 -13.459 -7.605 5.089 1.00 0.58 C ATOM 503 C ASP A 31 -14.507 -6.500 5.116 1.00 0.89 C ATOM 504 O ASP A 31 -14.692 -5.768 4.144 1.00 1.45 O ATOM 505 CB ASP A 31 -12.075 -7.025 5.339 1.00 0.73 C ATOM 506 CG ASP A 31 -11.586 -7.305 6.742 1.00 1.49 C ATOM 507 OD1 ASP A 31 -12.385 -7.800 7.550 1.00 2.01 O ATOM 508 OD2 ASP A 31 -10.404 -7.027 7.028 1.00 2.14 O ATOM 0 H ASP A 31 -12.577 -8.287 3.328 1.00 0.56 H new ATOM 0 HA ASP A 31 -13.718 -8.306 5.882 1.00 0.58 H new ATOM 0 HB2 ASP A 31 -11.371 -7.444 4.620 1.00 0.73 H new ATOM 0 HB3 ASP A 31 -12.098 -5.948 5.172 1.00 0.73 H new ATOM 513 N GLY A 32 -15.169 -6.387 6.262 1.00 1.01 N ATOM 514 CA GLY A 32 -16.186 -5.373 6.458 1.00 1.34 C ATOM 515 C GLY A 32 -15.976 -4.626 7.763 1.00 1.55 C ATOM 516 O GLY A 32 -15.972 -3.395 7.786 1.00 1.78 O ATOM 0 H GLY A 32 -15.015 -6.990 7.070 1.00 1.01 H new ATOM 0 HA2 GLY A 32 -16.166 -4.669 5.626 1.00 1.34 H new ATOM 0 HA3 GLY A 32 -17.172 -5.839 6.458 1.00 1.34 H new ATOM 520 N GLY A 33 -15.768 -5.378 8.845 1.00 1.72 N ATOM 521 CA GLY A 33 -15.515 -4.763 10.139 1.00 2.06 C ATOM 522 C GLY A 33 -14.071 -4.338 10.229 1.00 1.90 C ATOM 523 O GLY A 33 -13.755 -3.204 10.593 1.00 2.08 O ATOM 0 H GLY A 33 -15.770 -6.398 8.848 1.00 1.72 H new ATOM 0 HA2 GLY A 33 -16.167 -3.900 10.275 1.00 2.06 H new ATOM 0 HA3 GLY A 33 -15.747 -5.467 10.938 1.00 2.06 H new ATOM 527 N ASP A 34 -13.193 -5.254 9.858 1.00 1.71 N ATOM 528 CA ASP A 34 -11.765 -5.008 9.853 1.00 1.59 C ATOM 529 C ASP A 34 -11.345 -4.603 8.435 1.00 1.24 C ATOM 530 O ASP A 34 -12.163 -4.122 7.653 1.00 1.42 O ATOM 531 CB ASP A 34 -11.036 -6.283 10.330 1.00 1.74 C ATOM 532 CG ASP A 34 -9.669 -6.030 10.952 1.00 2.18 C ATOM 533 OD1 ASP A 34 -8.764 -5.557 10.231 1.00 2.74 O ATOM 534 OD2 ASP A 34 -9.504 -6.317 12.156 1.00 2.53 O ATOM 0 H ASP A 34 -13.453 -6.191 9.551 1.00 1.71 H new ATOM 0 HA ASP A 34 -11.500 -4.197 10.532 1.00 1.59 H new ATOM 0 HB2 ASP A 34 -11.664 -6.795 11.059 1.00 1.74 H new ATOM 0 HB3 ASP A 34 -10.917 -6.958 9.482 1.00 1.74 H new ATOM 539 N CYS A 35 -10.088 -4.829 8.104 1.00 1.02 N ATOM 540 CA CYS A 35 -9.574 -4.496 6.774 1.00 0.90 C ATOM 541 C CYS A 35 -8.335 -5.323 6.380 1.00 0.76 C ATOM 542 O CYS A 35 -7.263 -5.207 6.988 1.00 0.96 O ATOM 543 CB CYS A 35 -9.260 -3.003 6.694 1.00 1.24 C ATOM 544 SG CYS A 35 -8.364 -2.309 8.110 1.00 1.85 S ATOM 0 H CYS A 35 -9.398 -5.241 8.732 1.00 1.02 H new ATOM 0 HA CYS A 35 -10.357 -4.750 6.060 1.00 0.90 H new ATOM 0 HB2 CYS A 35 -8.674 -2.822 5.793 1.00 1.24 H new ATOM 0 HB3 CYS A 35 -10.198 -2.459 6.579 1.00 1.24 H new ATOM 0 HG CYS A 35 -7.094 -2.257 7.837 1.00 1.85 H new ATOM 550 N GLU A 36 -8.482 -6.141 5.330 1.00 0.54 N ATOM 551 CA GLU A 36 -7.377 -6.962 4.827 1.00 0.50 C ATOM 552 C GLU A 36 -6.697 -6.302 3.644 1.00 0.41 C ATOM 553 O GLU A 36 -5.990 -6.960 2.880 1.00 0.54 O ATOM 554 CB GLU A 36 -7.869 -8.305 4.338 1.00 0.53 C ATOM 555 CG GLU A 36 -8.930 -8.935 5.212 1.00 0.65 C ATOM 556 CD GLU A 36 -8.410 -9.323 6.586 1.00 1.34 C ATOM 557 OE1 GLU A 36 -7.471 -10.140 6.661 1.00 1.76 O ATOM 558 OE2 GLU A 36 -8.941 -8.806 7.590 1.00 2.09 O ATOM 0 H GLU A 36 -9.355 -6.251 4.814 1.00 0.54 H new ATOM 0 HA GLU A 36 -6.685 -7.079 5.661 1.00 0.50 H new ATOM 0 HB2 GLU A 36 -8.268 -8.188 3.330 1.00 0.53 H new ATOM 0 HB3 GLU A 36 -7.021 -8.986 4.268 1.00 0.53 H new ATOM 0 HG2 GLU A 36 -9.760 -8.238 5.327 1.00 0.65 H new ATOM 0 HG3 GLU A 36 -9.324 -9.821 4.715 1.00 0.65 H new ATOM 565 N TRP A 37 -6.923 -5.018 3.472 1.00 0.43 N ATOM 566 CA TRP A 37 -6.347 -4.298 2.353 1.00 0.45 C ATOM 567 C TRP A 37 -4.862 -4.568 2.240 1.00 0.52 C ATOM 568 O TRP A 37 -4.162 -4.565 3.249 1.00 0.93 O ATOM 569 CB TRP A 37 -6.626 -2.808 2.517 1.00 0.82 C ATOM 570 CG TRP A 37 -5.628 -2.053 3.332 1.00 0.51 C ATOM 571 CD1 TRP A 37 -4.744 -1.129 2.873 1.00 0.78 C ATOM 572 CD2 TRP A 37 -5.397 -2.180 4.735 1.00 0.85 C ATOM 573 NE1 TRP A 37 -4.002 -0.635 3.928 1.00 1.38 N ATOM 574 CE2 TRP A 37 -4.381 -1.283 5.074 1.00 1.36 C ATOM 575 CE3 TRP A 37 -5.961 -2.961 5.741 1.00 1.05 C ATOM 576 CZ2 TRP A 37 -3.920 -1.151 6.378 1.00 1.88 C ATOM 577 CZ3 TRP A 37 -5.503 -2.834 7.028 1.00 1.44 C ATOM 578 CH2 TRP A 37 -4.488 -1.935 7.337 1.00 1.83 C ATOM 0 H TRP A 37 -7.501 -4.450 4.091 1.00 0.43 H new ATOM 0 HA TRP A 37 -6.808 -4.645 1.428 1.00 0.45 H new ATOM 0 HB2 TRP A 37 -6.678 -2.355 1.527 1.00 0.82 H new ATOM 0 HB3 TRP A 37 -7.608 -2.688 2.975 1.00 0.82 H new ATOM 0 HD1 TRP A 37 -4.638 -0.827 1.842 1.00 0.78 H new ATOM 0 HE1 TRP A 37 -3.290 0.092 3.864 1.00 1.38 H new ATOM 0 HE3 TRP A 37 -6.751 -3.660 5.510 1.00 1.05 H new ATOM 0 HZ2 TRP A 37 -3.137 -0.449 6.624 1.00 1.88 H new ATOM 0 HZ3 TRP A 37 -5.936 -3.439 7.811 1.00 1.44 H new ATOM 0 HH2 TRP A 37 -4.143 -1.857 8.357 1.00 1.83 H new ATOM 589 N VAL A 38 -4.363 -4.762 1.030 1.00 0.44 N ATOM 590 CA VAL A 38 -2.932 -4.978 0.865 1.00 0.55 C ATOM 591 C VAL A 38 -2.498 -4.269 -0.401 1.00 0.56 C ATOM 592 O VAL A 38 -3.281 -4.225 -1.302 1.00 1.64 O ATOM 593 CB VAL A 38 -2.564 -6.464 0.740 1.00 0.99 C ATOM 594 CG1 VAL A 38 -1.088 -6.662 1.020 1.00 1.83 C ATOM 595 CG2 VAL A 38 -3.420 -7.326 1.661 1.00 1.37 C ATOM 0 H VAL A 38 -4.909 -4.775 0.168 1.00 0.44 H new ATOM 0 HA VAL A 38 -2.429 -4.591 1.751 1.00 0.55 H new ATOM 0 HB VAL A 38 -2.767 -6.783 -0.282 1.00 0.99 H new ATOM 0 HG11 VAL A 38 -0.839 -7.719 0.928 1.00 1.83 H new ATOM 0 HG12 VAL A 38 -0.501 -6.088 0.303 1.00 1.83 H new ATOM 0 HG13 VAL A 38 -0.860 -6.322 2.030 1.00 1.83 H new ATOM 0 HG21 VAL A 38 -3.135 -8.372 1.549 1.00 1.37 H new ATOM 0 HG22 VAL A 38 -3.267 -7.017 2.695 1.00 1.37 H new ATOM 0 HG23 VAL A 38 -4.471 -7.206 1.398 1.00 1.37 H new ATOM 605 N LYS A 39 -1.276 -3.782 -0.545 1.00 0.48 N ATOM 606 CA LYS A 39 -0.894 -3.150 -1.823 1.00 0.37 C ATOM 607 C LYS A 39 -1.820 -2.015 -2.256 1.00 0.42 C ATOM 608 O LYS A 39 -3.020 -2.006 -1.995 1.00 1.01 O ATOM 609 CB LYS A 39 -0.793 -4.203 -2.944 1.00 0.93 C ATOM 610 CG LYS A 39 0.064 -5.401 -2.555 1.00 1.70 C ATOM 611 CD LYS A 39 1.382 -4.974 -1.919 1.00 2.26 C ATOM 612 CE LYS A 39 2.224 -6.178 -1.517 1.00 2.93 C ATOM 613 NZ LYS A 39 3.514 -5.772 -0.893 1.00 3.46 N ATOM 0 H LYS A 39 -0.548 -3.803 0.169 1.00 0.48 H new ATOM 0 HA LYS A 39 0.083 -2.700 -1.646 1.00 0.37 H new ATOM 0 HB2 LYS A 39 -1.794 -4.547 -3.204 1.00 0.93 H new ATOM 0 HB3 LYS A 39 -0.375 -3.738 -3.836 1.00 0.93 H new ATOM 0 HG2 LYS A 39 -0.488 -6.031 -1.858 1.00 1.70 H new ATOM 0 HG3 LYS A 39 0.266 -6.005 -3.439 1.00 1.70 H new ATOM 0 HD2 LYS A 39 1.942 -4.355 -2.620 1.00 2.26 H new ATOM 0 HD3 LYS A 39 1.181 -4.360 -1.041 1.00 2.26 H new ATOM 0 HE2 LYS A 39 1.662 -6.797 -0.818 1.00 2.93 H new ATOM 0 HE3 LYS A 39 2.423 -6.791 -2.396 1.00 2.93 H new ATOM 0 HZ1 LYS A 39 4.057 -6.621 -0.634 1.00 3.46 H new ATOM 0 HZ2 LYS A 39 4.063 -5.203 -1.569 1.00 3.46 H new ATOM 0 HZ3 LYS A 39 3.325 -5.209 -0.040 1.00 3.46 H new ATOM 627 N GLY A 40 -1.215 -1.054 -2.935 1.00 0.34 N ATOM 628 CA GLY A 40 -1.927 0.098 -3.436 1.00 0.25 C ATOM 629 C GLY A 40 -1.423 0.429 -4.795 1.00 0.40 C ATOM 630 O GLY A 40 -2.161 0.451 -5.777 1.00 0.49 O ATOM 0 H GLY A 40 -0.218 -1.055 -3.151 1.00 0.34 H new ATOM 0 HA2 GLY A 40 -2.997 -0.108 -3.472 1.00 0.25 H new ATOM 0 HA3 GLY A 40 -1.788 0.947 -2.766 1.00 0.25 H new ATOM 634 N VAL A 41 -0.120 0.633 -4.842 1.00 0.54 N ATOM 635 CA VAL A 41 0.572 0.933 -6.093 1.00 0.73 C ATOM 636 C VAL A 41 0.134 -0.063 -7.154 1.00 0.78 C ATOM 637 O VAL A 41 -0.135 0.293 -8.302 1.00 0.95 O ATOM 638 CB VAL A 41 2.101 0.865 -5.933 1.00 0.90 C ATOM 639 CG1 VAL A 41 2.791 1.158 -7.255 1.00 1.46 C ATOM 640 CG2 VAL A 41 2.568 1.830 -4.854 1.00 1.53 C ATOM 0 H VAL A 41 0.489 0.597 -4.025 1.00 0.54 H new ATOM 0 HA VAL A 41 0.312 1.950 -6.388 1.00 0.73 H new ATOM 0 HB VAL A 41 2.371 -0.146 -5.626 1.00 0.90 H new ATOM 0 HG11 VAL A 41 3.871 1.105 -7.121 1.00 1.46 H new ATOM 0 HG12 VAL A 41 2.481 0.423 -7.998 1.00 1.46 H new ATOM 0 HG13 VAL A 41 2.516 2.156 -7.596 1.00 1.46 H new ATOM 0 HG21 VAL A 41 3.652 1.768 -4.755 1.00 1.53 H new ATOM 0 HG22 VAL A 41 2.286 2.847 -5.128 1.00 1.53 H new ATOM 0 HG23 VAL A 41 2.101 1.568 -3.905 1.00 1.53 H new ATOM 650 N HIS A 42 0.014 -1.310 -6.722 1.00 0.68 N ATOM 651 CA HIS A 42 -0.445 -2.381 -7.580 1.00 0.76 C ATOM 652 C HIS A 42 -1.966 -2.355 -7.606 1.00 0.71 C ATOM 653 O HIS A 42 -2.593 -2.616 -8.632 1.00 0.84 O ATOM 654 CB HIS A 42 0.037 -3.732 -7.048 1.00 0.78 C ATOM 655 CG HIS A 42 1.470 -3.734 -6.619 1.00 1.62 C ATOM 656 ND1 HIS A 42 2.522 -3.544 -7.493 1.00 2.42 N ATOM 657 CD2 HIS A 42 2.025 -3.900 -5.395 1.00 2.23 C ATOM 658 CE1 HIS A 42 3.661 -3.593 -6.825 1.00 3.43 C ATOM 659 NE2 HIS A 42 3.387 -3.808 -5.551 1.00 3.33 N ATOM 0 H HIS A 42 0.232 -1.602 -5.770 1.00 0.68 H new ATOM 0 HA HIS A 42 -0.045 -2.244 -8.585 1.00 0.76 H new ATOM 0 HB2 HIS A 42 -0.586 -4.023 -6.202 1.00 0.78 H new ATOM 0 HB3 HIS A 42 -0.102 -4.487 -7.821 1.00 0.78 H new ATOM 0 HD2 HIS A 42 1.496 -4.072 -4.469 1.00 2.23 H new ATOM 0 HE1 HIS A 42 4.648 -3.477 -7.249 1.00 3.43 H new ATOM 0 HE2 HIS A 42 4.076 -3.892 -4.803 1.00 3.33 H new ATOM 668 N VAL A 43 -2.546 -2.037 -6.446 1.00 0.57 N ATOM 669 CA VAL A 43 -3.991 -1.976 -6.298 1.00 0.58 C ATOM 670 C VAL A 43 -4.538 -0.579 -6.579 1.00 0.56 C ATOM 671 O VAL A 43 -5.416 -0.097 -5.863 1.00 0.55 O ATOM 672 CB VAL A 43 -4.438 -2.419 -4.887 1.00 0.53 C ATOM 673 CG1 VAL A 43 -5.944 -2.576 -4.863 1.00 0.62 C ATOM 674 CG2 VAL A 43 -3.759 -3.724 -4.502 1.00 0.56 C ATOM 0 H VAL A 43 -2.028 -1.818 -5.595 1.00 0.57 H new ATOM 0 HA VAL A 43 -4.399 -2.666 -7.036 1.00 0.58 H new ATOM 0 HB VAL A 43 -4.147 -1.659 -4.162 1.00 0.53 H new ATOM 0 HG11 VAL A 43 -6.261 -2.889 -3.868 1.00 0.62 H new ATOM 0 HG12 VAL A 43 -6.413 -1.624 -5.111 1.00 0.62 H new ATOM 0 HG13 VAL A 43 -6.243 -3.329 -5.592 1.00 0.62 H new ATOM 0 HG21 VAL A 43 -4.084 -4.023 -3.505 1.00 0.56 H new ATOM 0 HG22 VAL A 43 -4.028 -4.499 -5.219 1.00 0.56 H new ATOM 0 HG23 VAL A 43 -2.678 -3.586 -4.505 1.00 0.56 H new ATOM 684 N ALA A 44 -4.025 0.072 -7.623 1.00 0.62 N ATOM 685 CA ALA A 44 -4.485 1.409 -7.977 1.00 0.63 C ATOM 686 C ALA A 44 -4.393 2.333 -6.772 1.00 0.50 C ATOM 687 O ALA A 44 -5.406 2.740 -6.204 1.00 0.51 O ATOM 688 CB ALA A 44 -5.913 1.349 -8.498 1.00 0.75 C ATOM 0 H ALA A 44 -3.297 -0.303 -8.232 1.00 0.62 H new ATOM 0 HA ALA A 44 -3.845 1.806 -8.765 1.00 0.63 H new ATOM 0 HB1 ALA A 44 -6.247 2.353 -8.760 1.00 0.75 H new ATOM 0 HB2 ALA A 44 -5.951 0.712 -9.382 1.00 0.75 H new ATOM 0 HB3 ALA A 44 -6.565 0.939 -7.727 1.00 0.75 H new ATOM 694 N GLU A 45 -3.166 2.630 -6.369 1.00 0.46 N ATOM 695 CA GLU A 45 -2.924 3.469 -5.206 1.00 0.37 C ATOM 696 C GLU A 45 -3.579 4.840 -5.343 1.00 0.35 C ATOM 697 O GLU A 45 -4.504 5.177 -4.603 1.00 0.39 O ATOM 698 CB GLU A 45 -1.408 3.616 -4.962 1.00 0.48 C ATOM 699 CG GLU A 45 -0.997 4.879 -4.208 1.00 0.57 C ATOM 700 CD GLU A 45 0.389 4.782 -3.602 1.00 0.76 C ATOM 701 OE1 GLU A 45 1.027 3.719 -3.751 1.00 1.21 O ATOM 702 OE2 GLU A 45 0.836 5.768 -2.981 1.00 1.28 O ATOM 0 H GLU A 45 -2.320 2.300 -6.833 1.00 0.46 H new ATOM 0 HA GLU A 45 -3.379 2.978 -4.346 1.00 0.37 H new ATOM 0 HB2 GLU A 45 -1.059 2.747 -4.404 1.00 0.48 H new ATOM 0 HB3 GLU A 45 -0.897 3.603 -5.925 1.00 0.48 H new ATOM 0 HG2 GLU A 45 -1.031 5.729 -4.889 1.00 0.57 H new ATOM 0 HG3 GLU A 45 -1.721 5.075 -3.417 1.00 0.57 H new ATOM 709 N ASP A 46 -3.071 5.634 -6.272 1.00 0.38 N ATOM 710 CA ASP A 46 -3.581 6.980 -6.485 1.00 0.43 C ATOM 711 C ASP A 46 -4.960 6.984 -7.146 1.00 0.45 C ATOM 712 O ASP A 46 -5.531 8.048 -7.381 1.00 0.67 O ATOM 713 CB ASP A 46 -2.603 7.794 -7.335 1.00 0.57 C ATOM 714 CG ASP A 46 -1.322 8.126 -6.593 1.00 1.40 C ATOM 715 OD1 ASP A 46 -1.228 7.789 -5.393 1.00 2.07 O ATOM 716 OD2 ASP A 46 -0.411 8.710 -7.214 1.00 2.14 O ATOM 0 H ASP A 46 -2.305 5.370 -6.892 1.00 0.38 H new ATOM 0 HA ASP A 46 -3.684 7.437 -5.501 1.00 0.43 H new ATOM 0 HB2 ASP A 46 -2.361 7.235 -8.239 1.00 0.57 H new ATOM 0 HB3 ASP A 46 -3.085 8.719 -7.652 1.00 0.57 H new ATOM 721 N VAL A 47 -5.496 5.803 -7.453 1.00 0.35 N ATOM 722 CA VAL A 47 -6.802 5.719 -8.089 1.00 0.41 C ATOM 723 C VAL A 47 -7.917 5.745 -7.055 1.00 0.41 C ATOM 724 O VAL A 47 -8.957 6.370 -7.263 1.00 0.51 O ATOM 725 CB VAL A 47 -6.928 4.441 -8.939 1.00 0.50 C ATOM 726 CG1 VAL A 47 -8.301 4.357 -9.591 1.00 0.59 C ATOM 727 CG2 VAL A 47 -5.828 4.387 -9.987 1.00 0.56 C ATOM 0 H VAL A 47 -5.049 4.904 -7.273 1.00 0.35 H new ATOM 0 HA VAL A 47 -6.897 6.588 -8.740 1.00 0.41 H new ATOM 0 HB VAL A 47 -6.816 3.580 -8.280 1.00 0.50 H new ATOM 0 HG11 VAL A 47 -8.366 3.446 -10.186 1.00 0.59 H new ATOM 0 HG12 VAL A 47 -9.070 4.342 -8.819 1.00 0.59 H new ATOM 0 HG13 VAL A 47 -8.451 5.223 -10.236 1.00 0.59 H new ATOM 0 HG21 VAL A 47 -5.933 3.477 -10.578 1.00 0.56 H new ATOM 0 HG22 VAL A 47 -5.906 5.256 -10.641 1.00 0.56 H new ATOM 0 HG23 VAL A 47 -4.856 4.389 -9.494 1.00 0.56 H new ATOM 737 N ALA A 48 -7.695 5.060 -5.941 1.00 0.38 N ATOM 738 CA ALA A 48 -8.686 5.003 -4.877 1.00 0.44 C ATOM 739 C ALA A 48 -8.463 6.118 -3.861 1.00 0.39 C ATOM 740 O ALA A 48 -9.408 6.604 -3.241 1.00 0.46 O ATOM 741 CB ALA A 48 -8.664 3.641 -4.210 1.00 0.52 C ATOM 0 H ALA A 48 -6.840 4.538 -5.752 1.00 0.38 H new ATOM 0 HA ALA A 48 -9.672 5.153 -5.316 1.00 0.44 H new ATOM 0 HB1 ALA A 48 -9.410 3.613 -3.416 1.00 0.52 H new ATOM 0 HB2 ALA A 48 -8.889 2.871 -4.948 1.00 0.52 H new ATOM 0 HB3 ALA A 48 -7.676 3.459 -3.786 1.00 0.52 H new ATOM 747 N LYS A 49 -7.207 6.526 -3.700 1.00 0.35 N ATOM 748 CA LYS A 49 -6.856 7.596 -2.766 1.00 0.41 C ATOM 749 C LYS A 49 -7.781 8.784 -2.935 1.00 0.43 C ATOM 750 O LYS A 49 -8.468 9.198 -2.006 1.00 0.59 O ATOM 751 CB LYS A 49 -5.416 8.049 -3.017 1.00 0.49 C ATOM 752 CG LYS A 49 -4.967 9.199 -2.132 1.00 1.19 C ATOM 753 CD LYS A 49 -3.554 9.642 -2.474 1.00 1.51 C ATOM 754 CE LYS A 49 -3.088 10.769 -1.567 1.00 1.95 C ATOM 755 NZ LYS A 49 -3.961 11.970 -1.677 1.00 2.65 N ATOM 0 H LYS A 49 -6.413 6.132 -4.205 1.00 0.35 H new ATOM 0 HA LYS A 49 -6.956 7.209 -1.752 1.00 0.41 H new ATOM 0 HB2 LYS A 49 -4.747 7.202 -2.862 1.00 0.49 H new ATOM 0 HB3 LYS A 49 -5.316 8.347 -4.061 1.00 0.49 H new ATOM 0 HG2 LYS A 49 -5.652 10.039 -2.249 1.00 1.19 H new ATOM 0 HG3 LYS A 49 -5.012 8.894 -1.086 1.00 1.19 H new ATOM 0 HD2 LYS A 49 -2.874 8.795 -2.382 1.00 1.51 H new ATOM 0 HD3 LYS A 49 -3.516 9.970 -3.513 1.00 1.51 H new ATOM 0 HE2 LYS A 49 -3.077 10.422 -0.534 1.00 1.95 H new ATOM 0 HE3 LYS A 49 -2.064 11.040 -1.823 1.00 1.95 H new ATOM 0 HZ1 LYS A 49 -3.503 12.777 -1.207 1.00 2.65 H new ATOM 0 HZ2 LYS A 49 -4.116 12.196 -2.680 1.00 2.65 H new ATOM 0 HZ3 LYS A 49 -4.875 11.777 -1.221 1.00 2.65 H new ATOM 769 N ASP A 50 -7.778 9.327 -4.132 1.00 0.41 N ATOM 770 CA ASP A 50 -8.597 10.478 -4.450 1.00 0.50 C ATOM 771 C ASP A 50 -10.055 10.204 -4.159 1.00 0.51 C ATOM 772 O ASP A 50 -10.794 11.083 -3.718 1.00 0.68 O ATOM 773 CB ASP A 50 -8.419 10.835 -5.923 1.00 0.58 C ATOM 774 CG ASP A 50 -8.736 12.289 -6.214 1.00 1.27 C ATOM 775 OD1 ASP A 50 -9.093 13.021 -5.268 1.00 1.69 O ATOM 776 OD2 ASP A 50 -8.629 12.697 -7.390 1.00 1.96 O ATOM 0 H ASP A 50 -7.212 8.987 -4.909 1.00 0.41 H new ATOM 0 HA ASP A 50 -8.279 11.314 -3.827 1.00 0.50 H new ATOM 0 HB2 ASP A 50 -7.392 10.624 -6.222 1.00 0.58 H new ATOM 0 HB3 ASP A 50 -9.065 10.198 -6.528 1.00 0.58 H new ATOM 781 N TYR A 51 -10.458 8.981 -4.419 1.00 0.51 N ATOM 782 CA TYR A 51 -11.823 8.569 -4.202 1.00 0.57 C ATOM 783 C TYR A 51 -12.173 8.509 -2.730 1.00 0.52 C ATOM 784 O TYR A 51 -13.192 9.030 -2.288 1.00 0.58 O ATOM 785 CB TYR A 51 -12.015 7.189 -4.758 1.00 0.66 C ATOM 786 CG TYR A 51 -13.434 6.690 -4.603 1.00 0.68 C ATOM 787 CD1 TYR A 51 -14.479 7.230 -5.346 1.00 1.08 C ATOM 788 CD2 TYR A 51 -13.723 5.658 -3.718 1.00 0.72 C ATOM 789 CE1 TYR A 51 -15.769 6.752 -5.203 1.00 1.16 C ATOM 790 CE2 TYR A 51 -15.010 5.180 -3.573 1.00 0.78 C ATOM 791 CZ TYR A 51 -16.057 5.812 -4.318 1.00 0.86 C ATOM 792 OH TYR A 51 -17.312 5.253 -4.178 1.00 0.99 O ATOM 0 H TYR A 51 -9.851 8.248 -4.785 1.00 0.51 H new ATOM 0 HA TYR A 51 -12.462 9.303 -4.693 1.00 0.57 H new ATOM 0 HB2 TYR A 51 -11.747 7.187 -5.814 1.00 0.66 H new ATOM 0 HB3 TYR A 51 -11.335 6.501 -4.255 1.00 0.66 H new ATOM 0 HD1 TYR A 51 -14.281 8.031 -6.042 1.00 1.08 H new ATOM 0 HD2 TYR A 51 -12.926 5.222 -3.133 1.00 0.72 H new ATOM 0 HE1 TYR A 51 -16.555 7.153 -5.825 1.00 1.16 H new ATOM 0 HE2 TYR A 51 -15.222 4.351 -2.915 1.00 0.78 H new ATOM 0 HH TYR A 51 -17.993 5.913 -4.424 1.00 0.99 H new ATOM 802 N GLU A 52 -11.330 7.817 -1.990 1.00 0.49 N ATOM 803 CA GLU A 52 -11.544 7.611 -0.569 1.00 0.58 C ATOM 804 C GLU A 52 -11.077 8.808 0.219 1.00 0.57 C ATOM 805 O GLU A 52 -11.859 9.515 0.851 1.00 0.66 O ATOM 806 CB GLU A 52 -10.766 6.370 -0.129 1.00 0.78 C ATOM 807 CG GLU A 52 -11.149 5.850 1.239 1.00 1.39 C ATOM 808 CD GLU A 52 -10.786 6.811 2.353 1.00 2.19 C ATOM 809 OE1 GLU A 52 -9.613 7.226 2.421 1.00 2.81 O ATOM 810 OE2 GLU A 52 -11.683 7.161 3.149 1.00 2.76 O ATOM 0 H GLU A 52 -10.481 7.383 -2.353 1.00 0.49 H new ATOM 0 HA GLU A 52 -12.609 7.474 -0.383 1.00 0.58 H new ATOM 0 HB2 GLU A 52 -10.921 5.579 -0.862 1.00 0.78 H new ATOM 0 HB3 GLU A 52 -9.701 6.603 -0.132 1.00 0.78 H new ATOM 0 HG2 GLU A 52 -12.222 5.660 1.264 1.00 1.39 H new ATOM 0 HG3 GLU A 52 -10.653 4.895 1.412 1.00 1.39 H new ATOM 817 N ASP A 53 -9.781 9.015 0.159 1.00 0.57 N ATOM 818 CA ASP A 53 -9.132 10.120 0.841 1.00 0.66 C ATOM 819 C ASP A 53 -9.907 11.416 0.617 1.00 0.78 C ATOM 820 O ASP A 53 -10.004 12.260 1.508 1.00 0.99 O ATOM 821 CB ASP A 53 -7.715 10.247 0.303 1.00 0.69 C ATOM 822 CG ASP A 53 -6.733 10.731 1.354 1.00 1.27 C ATOM 823 OD1 ASP A 53 -7.160 10.968 2.504 1.00 2.12 O ATOM 824 OD2 ASP A 53 -5.536 10.871 1.027 1.00 1.61 O ATOM 0 H ASP A 53 -9.141 8.420 -0.367 1.00 0.57 H new ATOM 0 HA ASP A 53 -9.106 9.931 1.914 1.00 0.66 H new ATOM 0 HB2 ASP A 53 -7.387 9.280 -0.078 1.00 0.69 H new ATOM 0 HB3 ASP A 53 -7.711 10.939 -0.539 1.00 0.69 H new ATOM 829 N GLY A 54 -10.464 11.552 -0.581 1.00 0.76 N ATOM 830 CA GLY A 54 -11.236 12.732 -0.916 1.00 0.99 C ATOM 831 C GLY A 54 -12.670 12.651 -0.425 1.00 1.06 C ATOM 832 O GLY A 54 -13.179 13.601 0.169 1.00 1.27 O ATOM 0 H GLY A 54 -10.394 10.862 -1.329 1.00 0.76 H new ATOM 0 HA2 GLY A 54 -10.757 13.610 -0.483 1.00 0.99 H new ATOM 0 HA3 GLY A 54 -11.233 12.868 -1.997 1.00 0.99 H new ATOM 836 N LEU A 55 -13.331 11.521 -0.679 1.00 0.96 N ATOM 837 CA LEU A 55 -14.719 11.347 -0.259 1.00 1.08 C ATOM 838 C LEU A 55 -14.808 11.237 1.261 1.00 1.17 C ATOM 839 O LEU A 55 -15.531 11.994 1.907 1.00 1.46 O ATOM 840 CB LEU A 55 -15.349 10.125 -0.962 1.00 1.14 C ATOM 841 CG LEU A 55 -15.047 8.737 -0.382 1.00 1.50 C ATOM 842 CD1 LEU A 55 -15.853 8.465 0.883 1.00 2.32 C ATOM 843 CD2 LEU A 55 -15.328 7.664 -1.423 1.00 2.04 C ATOM 0 H LEU A 55 -12.931 10.721 -1.169 1.00 0.96 H new ATOM 0 HA LEU A 55 -15.291 12.226 -0.558 1.00 1.08 H new ATOM 0 HB2 LEU A 55 -16.431 10.260 -0.965 1.00 1.14 H new ATOM 0 HB3 LEU A 55 -15.024 10.132 -2.003 1.00 1.14 H new ATOM 0 HG LEU A 55 -13.991 8.713 -0.112 1.00 1.50 H new ATOM 0 HD11 LEU A 55 -15.611 7.472 1.263 1.00 2.32 H new ATOM 0 HD12 LEU A 55 -15.608 9.212 1.638 1.00 2.32 H new ATOM 0 HD13 LEU A 55 -16.917 8.516 0.654 1.00 2.32 H new ATOM 0 HD21 LEU A 55 -15.111 6.683 -1.002 1.00 2.04 H new ATOM 0 HD22 LEU A 55 -16.377 7.708 -1.717 1.00 2.04 H new ATOM 0 HD23 LEU A 55 -14.698 7.831 -2.297 1.00 2.04 H new ATOM 855 N GLU A 56 -14.054 10.310 1.828 1.00 1.14 N ATOM 856 CA GLU A 56 -14.034 10.110 3.270 1.00 1.35 C ATOM 857 C GLU A 56 -12.911 10.925 3.914 1.00 1.40 C ATOM 858 O GLU A 56 -12.307 10.495 4.897 1.00 1.53 O ATOM 859 CB GLU A 56 -13.836 8.629 3.591 1.00 1.50 C ATOM 860 CG GLU A 56 -15.062 7.958 4.183 1.00 2.03 C ATOM 861 CD GLU A 56 -14.804 6.508 4.541 1.00 2.47 C ATOM 862 OE1 GLU A 56 -14.568 5.701 3.618 1.00 2.88 O ATOM 863 OE2 GLU A 56 -14.824 6.185 5.747 1.00 2.96 O ATOM 0 H GLU A 56 -13.443 9.679 1.309 1.00 1.14 H new ATOM 0 HA GLU A 56 -14.989 10.446 3.674 1.00 1.35 H new ATOM 0 HB2 GLU A 56 -13.552 8.105 2.679 1.00 1.50 H new ATOM 0 HB3 GLU A 56 -13.005 8.527 4.289 1.00 1.50 H new ATOM 0 HG2 GLU A 56 -15.376 8.500 5.075 1.00 2.03 H new ATOM 0 HG3 GLU A 56 -15.885 8.014 3.470 1.00 2.03 H new ATOM 870 N TYR A 57 -12.628 12.096 3.351 1.00 1.40 N ATOM 871 CA TYR A 57 -11.569 12.951 3.874 1.00 1.54 C ATOM 872 C TYR A 57 -11.723 13.156 5.378 1.00 1.86 C ATOM 873 O TYR A 57 -10.701 13.081 6.092 1.00 2.28 O ATOM 874 CB TYR A 57 -11.580 14.304 3.160 1.00 1.67 C ATOM 875 CG TYR A 57 -10.574 15.287 3.716 1.00 2.04 C ATOM 876 CD1 TYR A 57 -9.290 14.880 4.055 1.00 2.75 C ATOM 877 CD2 TYR A 57 -10.908 16.623 3.899 1.00 2.29 C ATOM 878 CE1 TYR A 57 -8.368 15.776 4.560 1.00 3.60 C ATOM 879 CE2 TYR A 57 -9.991 17.525 4.403 1.00 3.06 C ATOM 880 CZ TYR A 57 -8.725 17.093 4.743 1.00 3.70 C ATOM 881 OH TYR A 57 -7.806 17.993 5.234 1.00 4.67 O ATOM 882 OXT TYR A 57 -12.864 13.391 5.829 1.00 2.26 O ATOM 0 H TYR A 57 -13.114 12.472 2.537 1.00 1.40 H new ATOM 0 HA TYR A 57 -10.615 12.457 3.691 1.00 1.54 H new ATOM 0 HB2 TYR A 57 -11.377 14.149 2.100 1.00 1.67 H new ATOM 0 HB3 TYR A 57 -12.578 14.737 3.233 1.00 1.67 H new ATOM 0 HD1 TYR A 57 -9.008 13.846 3.922 1.00 2.75 H new ATOM 0 HD2 TYR A 57 -11.901 16.962 3.643 1.00 2.29 H new ATOM 0 HE1 TYR A 57 -7.371 15.445 4.810 1.00 3.60 H new ATOM 0 HE2 TYR A 57 -10.263 18.562 4.530 1.00 3.06 H new ATOM 0 HH TYR A 57 -8.219 18.879 5.301 1.00 4.67 H new