USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 359 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 72 SER OG : rot 180:sc= 0.0409 USER MOD Single : A 75 THR OG1 : rot -82:sc= 0.0469 USER MOD Single : A 78 ASN : amide:sc= -0.0168 X(o=-0.017,f=-0.5) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 LYS NZ :NH3+ -150:sc= -0.175 (180deg=-0.744) USER MOD Single : A 85 ASN : amide:sc= -0.796 K(o=-0.8,f=-0.14) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.134) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 91 HIS : no HD1:sc= -0.309 X(o=-0.31,f=-0.59) USER MOD Single : A 105 THR OG1 : rot 180:sc=0.000318 USER MOD Single : A 106 THR OG1 : rot 180:sc= 0 USER MOD Single : A 107 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 ASN : amide:sc= 0.0631 X(o=0.063,f=0) USER MOD Single : A 111 SER OG : rot -79:sc= 0.645 USER MOD Single : A 119 ASN : amide:sc= -2.35 K(o=-2.4,f=-4.5!) USER MOD Single : A 120 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 71 16.812 -10.392 1.663 1.00 0.00 N ATOM 2 CA LEU A 71 17.182 -10.887 0.341 1.00 0.00 C ATOM 3 C LEU A 71 17.727 -9.761 -0.532 1.00 0.00 C ATOM 4 O LEU A 71 17.381 -8.595 -0.342 1.00 0.00 O ATOM 5 CB LEU A 71 15.973 -11.536 -0.337 1.00 0.00 C ATOM 6 CG LEU A 71 16.295 -12.752 -1.209 1.00 0.00 C ATOM 7 CD1 LEU A 71 16.083 -14.041 -0.430 1.00 0.00 C ATOM 8 CD2 LEU A 71 15.443 -12.743 -2.470 1.00 0.00 C ATOM 0 HA LEU A 71 17.966 -11.634 0.466 1.00 0.00 H new ATOM 0 HB2 LEU A 71 15.263 -11.838 0.433 1.00 0.00 H new ATOM 0 HB3 LEU A 71 15.476 -10.787 -0.954 1.00 0.00 H new ATOM 0 HG LEU A 71 17.344 -12.698 -1.501 1.00 0.00 H new ATOM 0 HD11 LEU A 71 16.317 -14.894 -1.067 1.00 0.00 H new ATOM 0 HD12 LEU A 71 16.736 -14.050 0.443 1.00 0.00 H new ATOM 0 HD13 LEU A 71 15.044 -14.104 -0.107 1.00 0.00 H new ATOM 0 HD21 LEU A 71 15.685 -13.614 -3.079 1.00 0.00 H new ATOM 0 HD22 LEU A 71 14.388 -12.773 -2.197 1.00 0.00 H new ATOM 0 HD23 LEU A 71 15.645 -11.836 -3.039 1.00 0.00 H new ATOM 20 N SER A 72 18.577 -10.115 -1.489 1.00 0.00 N ATOM 21 CA SER A 72 19.165 -9.132 -2.392 1.00 0.00 C ATOM 22 C SER A 72 18.410 -9.097 -3.717 1.00 0.00 C ATOM 23 O SER A 72 18.186 -10.135 -4.340 1.00 0.00 O ATOM 24 CB SER A 72 20.640 -9.450 -2.640 1.00 0.00 C ATOM 25 OG SER A 72 20.904 -10.829 -2.450 1.00 0.00 O ATOM 0 H SER A 72 18.875 -11.076 -1.660 1.00 0.00 H new ATOM 0 HA SER A 72 19.089 -8.151 -1.922 1.00 0.00 H new ATOM 0 HB2 SER A 72 20.912 -9.161 -3.655 1.00 0.00 H new ATOM 0 HB3 SER A 72 21.261 -8.861 -1.964 1.00 0.00 H new ATOM 0 HG SER A 72 21.853 -11.006 -2.616 1.00 0.00 H new ATOM 31 N CYS A 73 18.016 -7.901 -4.139 1.00 0.00 N ATOM 32 CA CYS A 73 17.282 -7.740 -5.390 1.00 0.00 C ATOM 33 C CYS A 73 17.852 -6.593 -6.222 1.00 0.00 C ATOM 34 O CYS A 73 18.642 -5.788 -5.728 1.00 0.00 O ATOM 35 CB CYS A 73 15.796 -7.498 -5.104 1.00 0.00 C ATOM 36 SG CYS A 73 15.407 -5.833 -4.468 1.00 0.00 S ATOM 0 H CYS A 73 18.191 -7.031 -3.636 1.00 0.00 H new ATOM 0 HA CYS A 73 17.390 -8.660 -5.965 1.00 0.00 H new ATOM 0 HB2 CYS A 73 15.231 -7.663 -6.021 1.00 0.00 H new ATOM 0 HB3 CYS A 73 15.453 -8.238 -4.381 1.00 0.00 H new ATOM 41 N LEU A 74 17.444 -6.526 -7.484 1.00 0.00 N ATOM 42 CA LEU A 74 17.909 -5.479 -8.387 1.00 0.00 C ATOM 43 C LEU A 74 16.888 -4.349 -8.475 1.00 0.00 C ATOM 44 O LEU A 74 15.730 -4.570 -8.827 1.00 0.00 O ATOM 45 CB LEU A 74 18.169 -6.058 -9.779 1.00 0.00 C ATOM 46 CG LEU A 74 19.553 -6.684 -9.972 1.00 0.00 C ATOM 47 CD1 LEU A 74 19.494 -8.185 -9.737 1.00 0.00 C ATOM 48 CD2 LEU A 74 20.087 -6.380 -11.363 1.00 0.00 C ATOM 0 H LEU A 74 16.791 -7.186 -7.906 1.00 0.00 H new ATOM 0 HA LEU A 74 18.840 -5.074 -7.990 1.00 0.00 H new ATOM 0 HB2 LEU A 74 17.412 -6.814 -9.988 1.00 0.00 H new ATOM 0 HB3 LEU A 74 18.040 -5.265 -10.516 1.00 0.00 H new ATOM 0 HG LEU A 74 20.234 -6.248 -9.241 1.00 0.00 H new ATOM 0 HD11 LEU A 74 20.486 -8.615 -9.878 1.00 0.00 H new ATOM 0 HD12 LEU A 74 19.155 -8.381 -8.720 1.00 0.00 H new ATOM 0 HD13 LEU A 74 18.799 -8.637 -10.444 1.00 0.00 H new ATOM 0 HD21 LEU A 74 21.071 -6.833 -11.482 1.00 0.00 H new ATOM 0 HD22 LEU A 74 19.407 -6.788 -12.111 1.00 0.00 H new ATOM 0 HD23 LEU A 74 20.166 -5.301 -11.495 1.00 0.00 H new ATOM 60 N THR A 75 17.330 -3.137 -8.157 1.00 0.00 N ATOM 61 CA THR A 75 16.460 -1.967 -8.202 1.00 0.00 C ATOM 62 C THR A 75 16.042 -1.661 -9.637 1.00 0.00 C ATOM 63 O THR A 75 16.617 -2.198 -10.583 1.00 0.00 O ATOM 64 CB THR A 75 17.177 -0.758 -7.598 1.00 0.00 C ATOM 65 OG1 THR A 75 18.563 -0.806 -7.880 1.00 0.00 O ATOM 66 CG2 THR A 75 17.018 -0.657 -6.095 1.00 0.00 C ATOM 0 H THR A 75 18.287 -2.939 -7.865 1.00 0.00 H new ATOM 0 HA THR A 75 15.564 -2.181 -7.619 1.00 0.00 H new ATOM 0 HB THR A 75 16.710 0.114 -8.056 1.00 0.00 H new ATOM 0 HG1 THR A 75 19.007 -1.400 -7.239 1.00 0.00 H new ATOM 0 HG21 THR A 75 17.550 0.222 -5.731 1.00 0.00 H new ATOM 0 HG22 THR A 75 15.960 -0.569 -5.846 1.00 0.00 H new ATOM 0 HG23 THR A 75 17.429 -1.551 -5.625 1.00 0.00 H new ATOM 74 N PRO A 76 15.032 -0.793 -9.827 1.00 0.00 N ATOM 75 CA PRO A 76 14.551 -0.422 -11.161 1.00 0.00 C ATOM 76 C PRO A 76 15.692 0.000 -12.083 1.00 0.00 C ATOM 77 O PRO A 76 15.589 -0.112 -13.305 1.00 0.00 O ATOM 78 CB PRO A 76 13.603 0.760 -10.900 1.00 0.00 C ATOM 79 CG PRO A 76 13.813 1.141 -9.470 1.00 0.00 C ATOM 80 CD PRO A 76 14.278 -0.104 -8.773 1.00 0.00 C ATOM 0 HA PRO A 76 14.066 -1.259 -11.664 1.00 0.00 H new ATOM 0 HB2 PRO A 76 13.827 1.595 -11.564 1.00 0.00 H new ATOM 0 HB3 PRO A 76 12.566 0.477 -11.081 1.00 0.00 H new ATOM 0 HG2 PRO A 76 14.553 1.936 -9.383 1.00 0.00 H new ATOM 0 HG3 PRO A 76 12.890 1.515 -9.026 1.00 0.00 H new ATOM 0 HD2 PRO A 76 14.903 0.123 -7.909 1.00 0.00 H new ATOM 0 HD3 PRO A 76 13.442 -0.704 -8.413 1.00 0.00 H new ATOM 88 N ASP A 77 16.781 0.479 -11.491 1.00 0.00 N ATOM 89 CA ASP A 77 17.944 0.911 -12.258 1.00 0.00 C ATOM 90 C ASP A 77 18.967 -0.220 -12.394 1.00 0.00 C ATOM 91 O ASP A 77 20.072 -0.009 -12.895 1.00 0.00 O ATOM 92 CB ASP A 77 18.594 2.128 -11.594 1.00 0.00 C ATOM 93 CG ASP A 77 18.577 3.353 -12.487 1.00 0.00 C ATOM 94 OD1 ASP A 77 17.472 3.815 -12.841 1.00 0.00 O ATOM 95 OD2 ASP A 77 19.669 3.851 -12.833 1.00 0.00 O ATOM 0 H ASP A 77 16.883 0.578 -10.481 1.00 0.00 H new ATOM 0 HA ASP A 77 17.605 1.186 -13.257 1.00 0.00 H new ATOM 0 HB2 ASP A 77 18.072 2.353 -10.664 1.00 0.00 H new ATOM 0 HB3 ASP A 77 19.624 1.888 -11.331 1.00 0.00 H new ATOM 100 N ASN A 78 18.593 -1.416 -11.946 1.00 0.00 N ATOM 101 CA ASN A 78 19.475 -2.577 -12.019 1.00 0.00 C ATOM 102 C ASN A 78 20.699 -2.394 -11.128 1.00 0.00 C ATOM 103 O ASN A 78 21.811 -2.773 -11.494 1.00 0.00 O ATOM 104 CB ASN A 78 19.907 -2.831 -13.465 1.00 0.00 C ATOM 105 CG ASN A 78 19.034 -3.860 -14.157 1.00 0.00 C ATOM 106 OD1 ASN A 78 17.861 -4.020 -13.822 1.00 0.00 O ATOM 107 ND2 ASN A 78 19.605 -4.564 -15.127 1.00 0.00 N ATOM 0 H ASN A 78 17.682 -1.606 -11.528 1.00 0.00 H new ATOM 0 HA ASN A 78 18.919 -3.443 -11.660 1.00 0.00 H new ATOM 0 HB2 ASN A 78 19.871 -1.895 -14.022 1.00 0.00 H new ATOM 0 HB3 ASN A 78 20.943 -3.170 -13.478 1.00 0.00 H new ATOM 0 HD21 ASN A 78 19.067 -5.271 -15.628 1.00 0.00 H new ATOM 0 HD22 ASN A 78 20.581 -4.397 -15.371 1.00 0.00 H new ATOM 114 N LYS A 79 20.482 -1.819 -9.950 1.00 0.00 N ATOM 115 CA LYS A 79 21.564 -1.597 -8.999 1.00 0.00 C ATOM 116 C LYS A 79 21.426 -2.543 -7.808 1.00 0.00 C ATOM 117 O LYS A 79 20.329 -2.724 -7.279 1.00 0.00 O ATOM 118 CB LYS A 79 21.565 -0.146 -8.515 1.00 0.00 C ATOM 119 CG LYS A 79 21.727 0.868 -9.637 1.00 0.00 C ATOM 120 CD LYS A 79 23.054 1.607 -9.539 1.00 0.00 C ATOM 121 CE LYS A 79 24.232 0.649 -9.618 1.00 0.00 C ATOM 122 NZ LYS A 79 25.291 0.989 -8.628 1.00 0.00 N ATOM 0 H LYS A 79 19.567 -1.499 -9.632 1.00 0.00 H new ATOM 0 HA LYS A 79 22.509 -1.798 -9.503 1.00 0.00 H new ATOM 0 HB2 LYS A 79 20.632 0.053 -7.988 1.00 0.00 H new ATOM 0 HB3 LYS A 79 22.373 -0.012 -7.795 1.00 0.00 H new ATOM 0 HG2 LYS A 79 21.663 0.360 -10.599 1.00 0.00 H new ATOM 0 HG3 LYS A 79 20.907 1.585 -9.601 1.00 0.00 H new ATOM 0 HD2 LYS A 79 23.124 2.339 -10.344 1.00 0.00 H new ATOM 0 HD3 LYS A 79 23.095 2.160 -8.601 1.00 0.00 H new ATOM 0 HE2 LYS A 79 23.884 -0.369 -9.443 1.00 0.00 H new ATOM 0 HE3 LYS A 79 24.653 0.673 -10.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 26.076 0.313 -8.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 25.641 1.951 -8.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 24.896 0.941 -7.667 1.00 0.00 H new ATOM 136 N PRO A 80 22.534 -3.163 -7.367 1.00 0.00 N ATOM 137 CA PRO A 80 22.512 -4.093 -6.237 1.00 0.00 C ATOM 138 C PRO A 80 21.861 -3.485 -5.000 1.00 0.00 C ATOM 139 O PRO A 80 22.285 -2.437 -4.512 1.00 0.00 O ATOM 140 CB PRO A 80 23.991 -4.379 -5.973 1.00 0.00 C ATOM 141 CG PRO A 80 24.669 -4.114 -7.272 1.00 0.00 C ATOM 142 CD PRO A 80 23.888 -3.013 -7.935 1.00 0.00 C ATOM 0 HA PRO A 80 21.927 -4.985 -6.460 1.00 0.00 H new ATOM 0 HB2 PRO A 80 24.383 -3.737 -5.184 1.00 0.00 H new ATOM 0 HB3 PRO A 80 24.143 -5.409 -5.651 1.00 0.00 H new ATOM 0 HG2 PRO A 80 25.706 -3.817 -7.116 1.00 0.00 H new ATOM 0 HG3 PRO A 80 24.684 -5.009 -7.893 1.00 0.00 H new ATOM 0 HD2 PRO A 80 24.310 -2.032 -7.714 1.00 0.00 H new ATOM 0 HD3 PRO A 80 23.883 -3.121 -9.020 1.00 0.00 H new ATOM 150 N GLY A 81 20.830 -4.153 -4.499 1.00 0.00 N ATOM 151 CA GLY A 81 20.132 -3.672 -3.322 1.00 0.00 C ATOM 152 C GLY A 81 19.581 -4.805 -2.480 1.00 0.00 C ATOM 153 O GLY A 81 20.082 -5.927 -2.534 1.00 0.00 O ATOM 0 H GLY A 81 20.464 -5.022 -4.888 1.00 0.00 H new ATOM 0 HA2 GLY A 81 20.812 -3.071 -2.719 1.00 0.00 H new ATOM 0 HA3 GLY A 81 19.315 -3.018 -3.628 1.00 0.00 H new ATOM 157 N LYS A 82 18.546 -4.512 -1.701 1.00 0.00 N ATOM 158 CA LYS A 82 17.930 -5.519 -0.847 1.00 0.00 C ATOM 159 C LYS A 82 16.411 -5.474 -0.957 1.00 0.00 C ATOM 160 O LYS A 82 15.825 -4.416 -1.187 1.00 0.00 O ATOM 161 CB LYS A 82 18.354 -5.312 0.609 1.00 0.00 C ATOM 162 CG LYS A 82 18.315 -3.860 1.055 1.00 0.00 C ATOM 163 CD LYS A 82 18.522 -3.731 2.556 1.00 0.00 C ATOM 164 CE LYS A 82 19.440 -2.567 2.894 1.00 0.00 C ATOM 165 NZ LYS A 82 20.789 -2.726 2.282 1.00 0.00 N ATOM 0 H LYS A 82 18.117 -3.588 -1.644 1.00 0.00 H new ATOM 0 HA LYS A 82 18.270 -6.499 -1.182 1.00 0.00 H new ATOM 0 HB2 LYS A 82 17.702 -5.899 1.255 1.00 0.00 H new ATOM 0 HB3 LYS A 82 19.365 -5.697 0.742 1.00 0.00 H new ATOM 0 HG2 LYS A 82 19.087 -3.297 0.531 1.00 0.00 H new ATOM 0 HG3 LYS A 82 17.357 -3.420 0.780 1.00 0.00 H new ATOM 0 HD2 LYS A 82 17.559 -3.590 3.046 1.00 0.00 H new ATOM 0 HD3 LYS A 82 18.947 -4.656 2.947 1.00 0.00 H new ATOM 0 HE2 LYS A 82 18.991 -1.637 2.545 1.00 0.00 H new ATOM 0 HE3 LYS A 82 19.540 -2.486 3.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 21.500 -2.263 2.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 21.014 -3.738 2.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 20.796 -2.288 1.339 1.00 0.00 H new ATOM 179 N CYS A 83 15.778 -6.630 -0.788 1.00 0.00 N ATOM 180 CA CYS A 83 14.326 -6.724 -0.864 1.00 0.00 C ATOM 181 C CYS A 83 13.733 -6.994 0.514 1.00 0.00 C ATOM 182 O CYS A 83 14.120 -7.945 1.195 1.00 0.00 O ATOM 183 CB CYS A 83 13.916 -7.835 -1.833 1.00 0.00 C ATOM 184 SG CYS A 83 12.114 -8.043 -2.005 1.00 0.00 S ATOM 0 H CYS A 83 16.248 -7.515 -0.597 1.00 0.00 H new ATOM 0 HA CYS A 83 13.941 -5.772 -1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 83 14.342 -7.623 -2.814 1.00 0.00 H new ATOM 0 HB3 CYS A 83 14.349 -8.776 -1.494 1.00 0.00 H new ATOM 189 N VAL A 84 12.791 -6.146 0.919 1.00 0.00 N ATOM 190 CA VAL A 84 12.142 -6.287 2.216 1.00 0.00 C ATOM 191 C VAL A 84 10.657 -5.953 2.120 1.00 0.00 C ATOM 192 O VAL A 84 10.228 -5.240 1.213 1.00 0.00 O ATOM 193 CB VAL A 84 12.793 -5.380 3.275 1.00 0.00 C ATOM 194 CG1 VAL A 84 14.227 -5.809 3.542 1.00 0.00 C ATOM 195 CG2 VAL A 84 12.738 -3.923 2.839 1.00 0.00 C ATOM 0 H VAL A 84 12.461 -5.355 0.366 1.00 0.00 H new ATOM 0 HA VAL A 84 12.263 -7.327 2.520 1.00 0.00 H new ATOM 0 HB VAL A 84 12.231 -5.480 4.203 1.00 0.00 H new ATOM 0 HG11 VAL A 84 14.669 -5.155 4.294 1.00 0.00 H new ATOM 0 HG12 VAL A 84 14.238 -6.837 3.904 1.00 0.00 H new ATOM 0 HG13 VAL A 84 14.804 -5.743 2.620 1.00 0.00 H new ATOM 0 HG21 VAL A 84 13.203 -3.297 3.601 1.00 0.00 H new ATOM 0 HG22 VAL A 84 13.273 -3.805 1.896 1.00 0.00 H new ATOM 0 HG23 VAL A 84 11.699 -3.622 2.707 1.00 0.00 H new ATOM 205 N ASN A 85 9.876 -6.474 3.062 1.00 0.00 N ATOM 206 CA ASN A 85 8.436 -6.234 3.084 1.00 0.00 C ATOM 207 C ASN A 85 8.126 -4.738 3.030 1.00 0.00 C ATOM 208 O ASN A 85 9.032 -3.909 2.954 1.00 0.00 O ATOM 209 CB ASN A 85 7.817 -6.848 4.341 1.00 0.00 C ATOM 210 CG ASN A 85 6.465 -7.479 4.069 1.00 0.00 C ATOM 211 OD1 ASN A 85 6.375 -8.536 3.445 1.00 0.00 O ATOM 212 ND2 ASN A 85 5.406 -6.831 4.539 1.00 0.00 N ATOM 0 H ASN A 85 10.216 -7.065 3.820 1.00 0.00 H new ATOM 0 HA ASN A 85 8.003 -6.706 2.202 1.00 0.00 H new ATOM 0 HB2 ASN A 85 8.493 -7.602 4.744 1.00 0.00 H new ATOM 0 HB3 ASN A 85 7.708 -6.077 5.103 1.00 0.00 H new ATOM 0 HD21 ASN A 85 4.470 -7.207 4.388 1.00 0.00 H new ATOM 0 HD22 ASN A 85 5.529 -5.957 5.051 1.00 0.00 H new ATOM 219 N ILE A 86 6.840 -4.406 3.071 1.00 0.00 N ATOM 220 CA ILE A 86 6.405 -3.014 3.027 1.00 0.00 C ATOM 221 C ILE A 86 6.363 -2.396 4.423 1.00 0.00 C ATOM 222 O ILE A 86 5.929 -1.256 4.593 1.00 0.00 O ATOM 223 CB ILE A 86 5.015 -2.889 2.369 1.00 0.00 C ATOM 224 CG1 ILE A 86 3.921 -3.417 3.303 1.00 0.00 C ATOM 225 CG2 ILE A 86 4.996 -3.646 1.052 1.00 0.00 C ATOM 226 CD1 ILE A 86 3.244 -2.333 4.114 1.00 0.00 C ATOM 0 H ILE A 86 6.079 -5.083 3.135 1.00 0.00 H new ATOM 0 HA ILE A 86 7.135 -2.471 2.427 1.00 0.00 H new ATOM 0 HB ILE A 86 4.816 -1.835 2.176 1.00 0.00 H new ATOM 0 HG12 ILE A 86 3.170 -3.939 2.711 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.357 -4.149 3.983 1.00 0.00 H new ATOM 0 HG21 ILE A 86 4.012 -3.553 0.593 1.00 0.00 H new ATOM 0 HG22 ILE A 86 5.749 -3.230 0.382 1.00 0.00 H new ATOM 0 HG23 ILE A 86 5.214 -4.698 1.234 1.00 0.00 H new ATOM 0 HD11 ILE A 86 2.481 -2.779 4.752 1.00 0.00 H new ATOM 0 HD12 ILE A 86 3.984 -1.826 4.733 1.00 0.00 H new ATOM 0 HD13 ILE A 86 2.778 -1.613 3.441 1.00 0.00 H new ATOM 238 N LYS A 87 6.814 -3.154 5.415 1.00 0.00 N ATOM 239 CA LYS A 87 6.827 -2.680 6.796 1.00 0.00 C ATOM 240 C LYS A 87 8.209 -2.847 7.419 1.00 0.00 C ATOM 241 O LYS A 87 8.345 -2.911 8.641 1.00 0.00 O ATOM 242 CB LYS A 87 5.787 -3.437 7.624 1.00 0.00 C ATOM 243 CG LYS A 87 5.964 -4.946 7.590 1.00 0.00 C ATOM 244 CD LYS A 87 4.632 -5.667 7.725 1.00 0.00 C ATOM 245 CE LYS A 87 4.439 -6.229 9.125 1.00 0.00 C ATOM 246 NZ LYS A 87 3.455 -7.343 9.146 1.00 0.00 N ATOM 0 H LYS A 87 7.176 -4.100 5.290 1.00 0.00 H new ATOM 0 HA LYS A 87 6.579 -1.619 6.791 1.00 0.00 H new ATOM 0 HB2 LYS A 87 5.840 -3.096 8.658 1.00 0.00 H new ATOM 0 HB3 LYS A 87 4.791 -3.188 7.257 1.00 0.00 H new ATOM 0 HG2 LYS A 87 6.443 -5.236 6.655 1.00 0.00 H new ATOM 0 HG3 LYS A 87 6.629 -5.254 8.397 1.00 0.00 H new ATOM 0 HD2 LYS A 87 3.820 -4.978 7.494 1.00 0.00 H new ATOM 0 HD3 LYS A 87 4.580 -6.477 6.997 1.00 0.00 H new ATOM 0 HE2 LYS A 87 5.396 -6.583 9.509 1.00 0.00 H new ATOM 0 HE3 LYS A 87 4.102 -5.435 9.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 3.353 -7.698 10.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 2.535 -7.000 8.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 3.788 -8.112 8.530 1.00 0.00 H new ATOM 260 N LYS A 88 9.231 -2.913 6.573 1.00 0.00 N ATOM 261 CA LYS A 88 10.603 -3.067 7.040 1.00 0.00 C ATOM 262 C LYS A 88 11.475 -1.917 6.549 1.00 0.00 C ATOM 263 O LYS A 88 12.344 -1.431 7.273 1.00 0.00 O ATOM 264 CB LYS A 88 11.179 -4.401 6.560 1.00 0.00 C ATOM 265 CG LYS A 88 12.574 -4.687 7.094 1.00 0.00 C ATOM 266 CD LYS A 88 12.781 -6.173 7.342 1.00 0.00 C ATOM 267 CE LYS A 88 14.254 -6.545 7.295 1.00 0.00 C ATOM 268 NZ LYS A 88 15.073 -5.690 8.198 1.00 0.00 N ATOM 0 H LYS A 88 9.135 -2.862 5.559 1.00 0.00 H new ATOM 0 HA LYS A 88 10.595 -3.054 8.130 1.00 0.00 H new ATOM 0 HB2 LYS A 88 10.510 -5.207 6.863 1.00 0.00 H new ATOM 0 HB3 LYS A 88 11.208 -4.404 5.470 1.00 0.00 H new ATOM 0 HG2 LYS A 88 13.318 -4.329 6.382 1.00 0.00 H new ATOM 0 HG3 LYS A 88 12.730 -4.137 8.022 1.00 0.00 H new ATOM 0 HD2 LYS A 88 12.367 -6.442 8.314 1.00 0.00 H new ATOM 0 HD3 LYS A 88 12.235 -6.747 6.593 1.00 0.00 H new ATOM 0 HE2 LYS A 88 14.373 -7.591 7.579 1.00 0.00 H new ATOM 0 HE3 LYS A 88 14.620 -6.448 6.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 16.030 -6.089 8.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 15.132 -4.728 7.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 14.630 -5.655 9.138 1.00 0.00 H new ATOM 282 N CYS A 89 11.233 -1.482 5.316 1.00 0.00 N ATOM 283 CA CYS A 89 11.998 -0.385 4.733 1.00 0.00 C ATOM 284 C CYS A 89 11.550 0.954 5.313 1.00 0.00 C ATOM 285 O CYS A 89 10.422 1.394 5.085 1.00 0.00 O ATOM 286 CB CYS A 89 11.840 -0.374 3.210 1.00 0.00 C ATOM 287 SG CYS A 89 13.305 0.237 2.316 1.00 0.00 S ATOM 0 H CYS A 89 10.516 -1.871 4.703 1.00 0.00 H new ATOM 0 HA CYS A 89 13.049 -0.536 4.978 1.00 0.00 H new ATOM 0 HB2 CYS A 89 11.616 -1.386 2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 89 10.983 0.247 2.949 1.00 0.00 H new ATOM 292 N THR A 90 12.438 1.595 6.065 1.00 0.00 N ATOM 293 CA THR A 90 12.135 2.882 6.682 1.00 0.00 C ATOM 294 C THR A 90 11.730 3.911 5.633 1.00 0.00 C ATOM 295 O THR A 90 10.821 4.711 5.852 1.00 0.00 O ATOM 296 CB THR A 90 13.342 3.388 7.471 1.00 0.00 C ATOM 297 OG1 THR A 90 13.834 2.381 8.338 1.00 0.00 O ATOM 298 CG2 THR A 90 13.039 4.609 8.313 1.00 0.00 C ATOM 0 H THR A 90 13.375 1.244 6.262 1.00 0.00 H new ATOM 0 HA THR A 90 11.296 2.740 7.364 1.00 0.00 H new ATOM 0 HB THR A 90 14.083 3.659 6.719 1.00 0.00 H new ATOM 0 HG1 THR A 90 14.607 2.724 8.833 1.00 0.00 H new ATOM 0 HG21 THR A 90 13.939 4.915 8.847 1.00 0.00 H new ATOM 0 HG22 THR A 90 12.705 5.422 7.668 1.00 0.00 H new ATOM 0 HG23 THR A 90 12.255 4.370 9.031 1.00 0.00 H new ATOM 306 N HIS A 91 12.409 3.883 4.492 1.00 0.00 N ATOM 307 CA HIS A 91 12.118 4.813 3.408 1.00 0.00 C ATOM 308 C HIS A 91 10.692 4.624 2.904 1.00 0.00 C ATOM 309 O HIS A 91 10.012 5.589 2.557 1.00 0.00 O ATOM 310 CB HIS A 91 13.111 4.618 2.261 1.00 0.00 C ATOM 311 CG HIS A 91 14.120 5.718 2.152 1.00 0.00 C ATOM 312 ND1 HIS A 91 13.838 7.032 2.464 1.00 0.00 N ATOM 313 CD2 HIS A 91 15.418 5.697 1.763 1.00 0.00 C ATOM 314 CE1 HIS A 91 14.917 7.770 2.272 1.00 0.00 C ATOM 315 NE2 HIS A 91 15.888 6.983 1.847 1.00 0.00 N ATOM 0 H HIS A 91 13.164 3.227 4.294 1.00 0.00 H new ATOM 0 HA HIS A 91 12.217 5.828 3.792 1.00 0.00 H new ATOM 0 HB2 HIS A 91 13.632 3.670 2.399 1.00 0.00 H new ATOM 0 HB3 HIS A 91 12.561 4.546 1.323 1.00 0.00 H new ATOM 0 HD2 HIS A 91 15.978 4.830 1.446 1.00 0.00 H new ATOM 0 HE1 HIS A 91 14.992 8.835 2.435 1.00 0.00 H new ATOM 0 HE2 HIS A 91 16.836 7.283 1.618 1.00 0.00 H new ATOM 324 N LEU A 92 10.246 3.375 2.869 1.00 0.00 N ATOM 325 CA LEU A 92 8.900 3.055 2.409 1.00 0.00 C ATOM 326 C LEU A 92 7.853 3.633 3.351 1.00 0.00 C ATOM 327 O LEU A 92 6.814 4.131 2.913 1.00 0.00 O ATOM 328 CB LEU A 92 8.723 1.540 2.298 1.00 0.00 C ATOM 329 CG LEU A 92 7.488 1.089 1.516 1.00 0.00 C ATOM 330 CD1 LEU A 92 7.875 0.637 0.117 1.00 0.00 C ATOM 331 CD2 LEU A 92 6.765 -0.026 2.258 1.00 0.00 C ATOM 0 H LEU A 92 10.797 2.566 3.154 1.00 0.00 H new ATOM 0 HA LEU A 92 8.763 3.502 1.424 1.00 0.00 H new ATOM 0 HB2 LEU A 92 9.609 1.120 1.822 1.00 0.00 H new ATOM 0 HB3 LEU A 92 8.671 1.121 3.303 1.00 0.00 H new ATOM 0 HG LEU A 92 6.810 1.938 1.425 1.00 0.00 H new ATOM 0 HD11 LEU A 92 6.983 0.320 -0.423 1.00 0.00 H new ATOM 0 HD12 LEU A 92 8.347 1.463 -0.415 1.00 0.00 H new ATOM 0 HD13 LEU A 92 8.574 -0.197 0.184 1.00 0.00 H new ATOM 0 HD21 LEU A 92 5.889 -0.334 1.687 1.00 0.00 H new ATOM 0 HD22 LEU A 92 7.436 -0.876 2.381 1.00 0.00 H new ATOM 0 HD23 LEU A 92 6.451 0.333 3.238 1.00 0.00 H new ATOM 343 N ALA A 93 8.131 3.565 4.647 1.00 0.00 N ATOM 344 CA ALA A 93 7.215 4.081 5.656 1.00 0.00 C ATOM 345 C ALA A 93 7.067 5.594 5.534 1.00 0.00 C ATOM 346 O ALA A 93 5.997 6.146 5.789 1.00 0.00 O ATOM 347 CB ALA A 93 7.694 3.704 7.048 1.00 0.00 C ATOM 0 H ALA A 93 8.986 3.156 5.025 1.00 0.00 H new ATOM 0 HA ALA A 93 6.236 3.630 5.490 1.00 0.00 H new ATOM 0 HB1 ALA A 93 6.999 4.097 7.791 1.00 0.00 H new ATOM 0 HB2 ALA A 93 7.742 2.619 7.135 1.00 0.00 H new ATOM 0 HB3 ALA A 93 8.684 4.126 7.219 1.00 0.00 H new ATOM 353 N GLU A 94 8.150 6.257 5.145 1.00 0.00 N ATOM 354 CA GLU A 94 8.142 7.708 4.989 1.00 0.00 C ATOM 355 C GLU A 94 7.222 8.129 3.849 1.00 0.00 C ATOM 356 O GLU A 94 6.459 9.086 3.974 1.00 0.00 O ATOM 357 CB GLU A 94 9.559 8.224 4.731 1.00 0.00 C ATOM 358 CG GLU A 94 10.364 8.455 5.999 1.00 0.00 C ATOM 359 CD GLU A 94 11.469 9.476 5.808 1.00 0.00 C ATOM 360 OE1 GLU A 94 12.235 9.345 4.831 1.00 0.00 O ATOM 361 OE2 GLU A 94 11.568 10.405 6.636 1.00 0.00 O ATOM 0 H GLU A 94 9.044 5.814 4.932 1.00 0.00 H new ATOM 0 HA GLU A 94 7.767 8.144 5.915 1.00 0.00 H new ATOM 0 HB2 GLU A 94 10.088 7.509 4.101 1.00 0.00 H new ATOM 0 HB3 GLU A 94 9.500 9.158 4.173 1.00 0.00 H new ATOM 0 HG2 GLU A 94 9.697 8.791 6.793 1.00 0.00 H new ATOM 0 HG3 GLU A 94 10.799 7.511 6.326 1.00 0.00 H new ATOM 368 N ILE A 95 7.303 7.408 2.738 1.00 0.00 N ATOM 369 CA ILE A 95 6.480 7.704 1.572 1.00 0.00 C ATOM 370 C ILE A 95 5.003 7.467 1.869 1.00 0.00 C ATOM 371 O ILE A 95 4.138 8.199 1.390 1.00 0.00 O ATOM 372 CB ILE A 95 6.898 6.849 0.358 1.00 0.00 C ATOM 373 CG1 ILE A 95 8.396 7.000 0.091 1.00 0.00 C ATOM 374 CG2 ILE A 95 6.094 7.237 -0.877 1.00 0.00 C ATOM 375 CD1 ILE A 95 8.802 8.407 -0.295 1.00 0.00 C ATOM 0 H ILE A 95 7.931 6.613 2.620 1.00 0.00 H new ATOM 0 HA ILE A 95 6.633 8.756 1.333 1.00 0.00 H new ATOM 0 HB ILE A 95 6.689 5.804 0.586 1.00 0.00 H new ATOM 0 HG12 ILE A 95 8.948 6.703 0.983 1.00 0.00 H new ATOM 0 HG13 ILE A 95 8.686 6.315 -0.706 1.00 0.00 H new ATOM 0 HG21 ILE A 95 6.405 6.622 -1.721 1.00 0.00 H new ATOM 0 HG22 ILE A 95 5.033 7.080 -0.684 1.00 0.00 H new ATOM 0 HG23 ILE A 95 6.269 8.287 -1.110 1.00 0.00 H new ATOM 0 HD11 ILE A 95 9.877 8.440 -0.469 1.00 0.00 H new ATOM 0 HD12 ILE A 95 8.278 8.700 -1.204 1.00 0.00 H new ATOM 0 HD13 ILE A 95 8.544 9.094 0.511 1.00 0.00 H new ATOM 387 N GLU A 96 4.724 6.439 2.661 1.00 0.00 N ATOM 388 CA GLU A 96 3.352 6.101 3.023 1.00 0.00 C ATOM 389 C GLU A 96 2.762 7.148 3.963 1.00 0.00 C ATOM 390 O GLU A 96 1.556 7.396 3.952 1.00 0.00 O ATOM 391 CB GLU A 96 3.301 4.722 3.682 1.00 0.00 C ATOM 392 CG GLU A 96 2.015 3.960 3.402 1.00 0.00 C ATOM 393 CD GLU A 96 2.175 2.937 2.297 1.00 0.00 C ATOM 394 OE1 GLU A 96 2.308 3.344 1.124 1.00 0.00 O ATOM 395 OE2 GLU A 96 2.165 1.725 2.602 1.00 0.00 O ATOM 0 H GLU A 96 5.430 5.824 3.066 1.00 0.00 H new ATOM 0 HA GLU A 96 2.757 6.083 2.110 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.147 4.130 3.333 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.417 4.839 4.759 1.00 0.00 H new ATOM 0 HG2 GLU A 96 1.689 3.458 4.313 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.231 4.666 3.128 1.00 0.00 H new ATOM 402 N GLU A 97 3.618 7.754 4.778 1.00 0.00 N ATOM 403 CA GLU A 97 3.179 8.771 5.726 1.00 0.00 C ATOM 404 C GLU A 97 3.138 10.149 5.074 1.00 0.00 C ATOM 405 O GLU A 97 2.306 10.987 5.424 1.00 0.00 O ATOM 406 CB GLU A 97 4.110 8.798 6.942 1.00 0.00 C ATOM 407 CG GLU A 97 3.427 9.257 8.221 1.00 0.00 C ATOM 408 CD GLU A 97 3.853 8.450 9.431 1.00 0.00 C ATOM 409 OE1 GLU A 97 5.052 8.490 9.779 1.00 0.00 O ATOM 410 OE2 GLU A 97 2.988 7.777 10.030 1.00 0.00 O ATOM 0 H GLU A 97 4.619 7.559 4.801 1.00 0.00 H new ATOM 0 HA GLU A 97 2.170 8.515 6.051 1.00 0.00 H new ATOM 0 HB2 GLU A 97 4.521 7.800 7.097 1.00 0.00 H new ATOM 0 HB3 GLU A 97 4.950 9.459 6.731 1.00 0.00 H new ATOM 0 HG2 GLU A 97 3.654 10.309 8.392 1.00 0.00 H new ATOM 0 HG3 GLU A 97 2.347 9.180 8.099 1.00 0.00 H new ATOM 417 N ASP A 98 4.040 10.382 4.128 1.00 0.00 N ATOM 418 CA ASP A 98 4.104 11.663 3.431 1.00 0.00 C ATOM 419 C ASP A 98 3.994 11.472 1.919 1.00 0.00 C ATOM 420 O ASP A 98 4.974 11.629 1.191 1.00 0.00 O ATOM 421 CB ASP A 98 5.407 12.387 3.773 1.00 0.00 C ATOM 422 CG ASP A 98 5.421 12.913 5.195 1.00 0.00 C ATOM 423 OD1 ASP A 98 4.963 14.056 5.411 1.00 0.00 O ATOM 424 OD2 ASP A 98 5.889 12.183 6.094 1.00 0.00 O ATOM 0 H ASP A 98 4.737 9.702 3.825 1.00 0.00 H new ATOM 0 HA ASP A 98 3.261 12.269 3.761 1.00 0.00 H new ATOM 0 HB2 ASP A 98 6.246 11.705 3.633 1.00 0.00 H new ATOM 0 HB3 ASP A 98 5.551 13.216 3.080 1.00 0.00 H new ATOM 429 N PRO A 99 2.791 11.133 1.426 1.00 0.00 N ATOM 430 CA PRO A 99 2.554 10.924 -0.004 1.00 0.00 C ATOM 431 C PRO A 99 2.444 12.237 -0.773 1.00 0.00 C ATOM 432 O PRO A 99 1.458 12.962 -0.640 1.00 0.00 O ATOM 433 CB PRO A 99 1.223 10.177 -0.027 1.00 0.00 C ATOM 434 CG PRO A 99 0.505 10.654 1.188 1.00 0.00 C ATOM 435 CD PRO A 99 1.566 10.925 2.224 1.00 0.00 C ATOM 0 HA PRO A 99 3.372 10.386 -0.483 1.00 0.00 H new ATOM 0 HB2 PRO A 99 0.659 10.398 -0.933 1.00 0.00 H new ATOM 0 HB3 PRO A 99 1.373 9.098 -0.001 1.00 0.00 H new ATOM 0 HG2 PRO A 99 -0.068 11.556 0.973 1.00 0.00 H new ATOM 0 HG3 PRO A 99 -0.202 9.904 1.542 1.00 0.00 H new ATOM 0 HD2 PRO A 99 1.325 11.803 2.824 1.00 0.00 H new ATOM 0 HD3 PRO A 99 1.675 10.088 2.914 1.00 0.00 H new ATOM 443 N ILE A 100 3.461 12.537 -1.574 1.00 0.00 N ATOM 444 CA ILE A 100 3.476 13.763 -2.363 1.00 0.00 C ATOM 445 C ILE A 100 3.723 13.468 -3.839 1.00 0.00 C ATOM 446 O ILE A 100 4.760 12.920 -4.210 1.00 0.00 O ATOM 447 CB ILE A 100 4.552 14.744 -1.858 1.00 0.00 C ATOM 448 CG1 ILE A 100 5.935 14.088 -1.911 1.00 0.00 C ATOM 449 CG2 ILE A 100 4.224 15.201 -0.442 1.00 0.00 C ATOM 450 CD1 ILE A 100 7.022 14.895 -1.231 1.00 0.00 C ATOM 0 H ILE A 100 4.285 11.948 -1.694 1.00 0.00 H new ATOM 0 HA ILE A 100 2.494 14.222 -2.249 1.00 0.00 H new ATOM 0 HB ILE A 100 4.564 15.620 -2.507 1.00 0.00 H new ATOM 0 HG12 ILE A 100 5.879 13.105 -1.443 1.00 0.00 H new ATOM 0 HG13 ILE A 100 6.212 13.929 -2.953 1.00 0.00 H new ATOM 0 HG21 ILE A 100 4.991 15.894 -0.096 1.00 0.00 H new ATOM 0 HG22 ILE A 100 3.255 15.700 -0.436 1.00 0.00 H new ATOM 0 HG23 ILE A 100 4.191 14.336 0.221 1.00 0.00 H new ATOM 0 HD11 ILE A 100 7.972 14.366 -1.310 1.00 0.00 H new ATOM 0 HD12 ILE A 100 7.108 15.869 -1.713 1.00 0.00 H new ATOM 0 HD13 ILE A 100 6.770 15.032 -0.179 1.00 0.00 H new ATOM 462 N GLY A 101 2.760 13.835 -4.677 1.00 0.00 N ATOM 463 CA GLY A 101 2.889 13.602 -6.103 1.00 0.00 C ATOM 464 C GLY A 101 2.687 12.146 -6.476 1.00 0.00 C ATOM 465 O GLY A 101 3.339 11.261 -5.922 1.00 0.00 O ATOM 0 H GLY A 101 1.892 14.290 -4.394 1.00 0.00 H new ATOM 0 HA2 GLY A 101 2.161 14.214 -6.635 1.00 0.00 H new ATOM 0 HA3 GLY A 101 3.877 13.924 -6.432 1.00 0.00 H new ATOM 469 N GLU A 102 1.781 11.897 -7.415 1.00 0.00 N ATOM 470 CA GLU A 102 1.494 10.538 -7.862 1.00 0.00 C ATOM 471 C GLU A 102 2.758 9.842 -8.361 1.00 0.00 C ATOM 472 O GLU A 102 2.840 8.615 -8.368 1.00 0.00 O ATOM 473 CB GLU A 102 0.439 10.558 -8.971 1.00 0.00 C ATOM 474 CG GLU A 102 -0.055 9.176 -9.365 1.00 0.00 C ATOM 475 CD GLU A 102 -1.462 8.895 -8.871 1.00 0.00 C ATOM 476 OE1 GLU A 102 -1.773 9.273 -7.723 1.00 0.00 O ATOM 477 OE2 GLU A 102 -2.250 8.296 -9.633 1.00 0.00 O ATOM 0 H GLU A 102 1.232 12.619 -7.882 1.00 0.00 H new ATOM 0 HA GLU A 102 1.110 9.979 -7.009 1.00 0.00 H new ATOM 0 HB2 GLU A 102 -0.410 11.158 -8.643 1.00 0.00 H new ATOM 0 HB3 GLU A 102 0.857 11.050 -9.850 1.00 0.00 H new ATOM 0 HG2 GLU A 102 -0.030 9.081 -10.451 1.00 0.00 H new ATOM 0 HG3 GLU A 102 0.624 8.424 -8.963 1.00 0.00 H new ATOM 484 N ASP A 103 3.740 10.634 -8.782 1.00 0.00 N ATOM 485 CA ASP A 103 4.997 10.092 -9.284 1.00 0.00 C ATOM 486 C ASP A 103 5.668 9.202 -8.240 1.00 0.00 C ATOM 487 O ASP A 103 6.371 8.251 -8.582 1.00 0.00 O ATOM 488 CB ASP A 103 5.942 11.226 -9.685 1.00 0.00 C ATOM 489 CG ASP A 103 6.768 10.884 -10.910 1.00 0.00 C ATOM 490 OD1 ASP A 103 7.185 9.714 -11.038 1.00 0.00 O ATOM 491 OD2 ASP A 103 6.997 11.788 -11.741 1.00 0.00 O ATOM 0 H ASP A 103 3.689 11.653 -8.785 1.00 0.00 H new ATOM 0 HA ASP A 103 4.774 9.485 -10.161 1.00 0.00 H new ATOM 0 HB2 ASP A 103 5.361 12.127 -9.882 1.00 0.00 H new ATOM 0 HB3 ASP A 103 6.608 11.452 -8.852 1.00 0.00 H new ATOM 496 N GLU A 104 5.448 9.517 -6.968 1.00 0.00 N ATOM 497 CA GLU A 104 6.035 8.744 -5.879 1.00 0.00 C ATOM 498 C GLU A 104 5.335 7.396 -5.727 1.00 0.00 C ATOM 499 O GLU A 104 5.955 6.406 -5.337 1.00 0.00 O ATOM 500 CB GLU A 104 5.965 9.528 -4.565 1.00 0.00 C ATOM 501 CG GLU A 104 4.553 9.709 -4.027 1.00 0.00 C ATOM 502 CD GLU A 104 4.378 9.129 -2.637 1.00 0.00 C ATOM 503 OE1 GLU A 104 5.037 9.628 -1.700 1.00 0.00 O ATOM 504 OE2 GLU A 104 3.584 8.178 -2.486 1.00 0.00 O ATOM 0 H GLU A 104 4.869 10.300 -6.666 1.00 0.00 H new ATOM 0 HA GLU A 104 7.082 8.561 -6.122 1.00 0.00 H new ATOM 0 HB2 GLU A 104 6.566 9.014 -3.815 1.00 0.00 H new ATOM 0 HB3 GLU A 104 6.414 10.510 -4.715 1.00 0.00 H new ATOM 0 HG2 GLU A 104 4.310 10.771 -4.006 1.00 0.00 H new ATOM 0 HG3 GLU A 104 3.846 9.233 -4.707 1.00 0.00 H new ATOM 511 N THR A 105 4.043 7.364 -6.037 1.00 0.00 N ATOM 512 CA THR A 105 3.264 6.135 -5.936 1.00 0.00 C ATOM 513 C THR A 105 3.642 5.161 -7.043 1.00 0.00 C ATOM 514 O THR A 105 3.690 3.950 -6.832 1.00 0.00 O ATOM 515 CB THR A 105 1.768 6.448 -6.002 1.00 0.00 C ATOM 516 OG1 THR A 105 1.474 7.645 -5.304 1.00 0.00 O ATOM 517 CG2 THR A 105 0.901 5.353 -5.420 1.00 0.00 C ATOM 0 H THR A 105 3.514 8.174 -6.360 1.00 0.00 H new ATOM 0 HA THR A 105 3.487 5.669 -4.976 1.00 0.00 H new ATOM 0 HB THR A 105 1.540 6.544 -7.064 1.00 0.00 H new ATOM 0 HG1 THR A 105 0.513 7.828 -5.360 1.00 0.00 H new ATOM 0 HG21 THR A 105 -0.148 5.639 -5.499 1.00 0.00 H new ATOM 0 HG22 THR A 105 1.067 4.427 -5.970 1.00 0.00 H new ATOM 0 HG23 THR A 105 1.159 5.203 -4.372 1.00 0.00 H new ATOM 525 N THR A 106 3.914 5.700 -8.226 1.00 0.00 N ATOM 526 CA THR A 106 4.293 4.880 -9.371 1.00 0.00 C ATOM 527 C THR A 106 5.687 4.292 -9.174 1.00 0.00 C ATOM 528 O THR A 106 5.969 3.176 -9.609 1.00 0.00 O ATOM 529 CB THR A 106 4.250 5.706 -10.655 1.00 0.00 C ATOM 530 OG1 THR A 106 3.011 6.382 -10.777 1.00 0.00 O ATOM 531 CG2 THR A 106 4.447 4.878 -11.908 1.00 0.00 C ATOM 0 H THR A 106 3.879 6.701 -8.417 1.00 0.00 H new ATOM 0 HA THR A 106 3.579 4.061 -9.455 1.00 0.00 H new ATOM 0 HB THR A 106 5.077 6.411 -10.571 1.00 0.00 H new ATOM 0 HG1 THR A 106 3.005 6.906 -11.605 1.00 0.00 H new ATOM 0 HG21 THR A 106 4.405 5.527 -12.783 1.00 0.00 H new ATOM 0 HG22 THR A 106 5.418 4.384 -11.869 1.00 0.00 H new ATOM 0 HG23 THR A 106 3.660 4.127 -11.975 1.00 0.00 H new ATOM 539 N TYR A 107 6.555 5.053 -8.515 1.00 0.00 N ATOM 540 CA TYR A 107 7.920 4.612 -8.258 1.00 0.00 C ATOM 541 C TYR A 107 7.936 3.434 -7.290 1.00 0.00 C ATOM 542 O TYR A 107 8.769 2.536 -7.403 1.00 0.00 O ATOM 543 CB TYR A 107 8.753 5.767 -7.696 1.00 0.00 C ATOM 544 CG TYR A 107 9.808 6.277 -8.652 1.00 0.00 C ATOM 545 CD1 TYR A 107 9.453 6.963 -9.806 1.00 0.00 C ATOM 546 CD2 TYR A 107 11.158 6.069 -8.400 1.00 0.00 C ATOM 547 CE1 TYR A 107 10.414 7.430 -10.682 1.00 0.00 C ATOM 548 CE2 TYR A 107 12.125 6.534 -9.271 1.00 0.00 C ATOM 549 CZ TYR A 107 11.748 7.213 -10.410 1.00 0.00 C ATOM 550 OH TYR A 107 12.708 7.677 -11.281 1.00 0.00 O ATOM 0 H TYR A 107 6.336 5.980 -8.149 1.00 0.00 H new ATOM 0 HA TYR A 107 8.357 4.287 -9.202 1.00 0.00 H new ATOM 0 HB2 TYR A 107 8.087 6.589 -7.432 1.00 0.00 H new ATOM 0 HB3 TYR A 107 9.237 5.440 -6.776 1.00 0.00 H new ATOM 0 HD1 TYR A 107 8.409 7.134 -10.022 1.00 0.00 H new ATOM 0 HD2 TYR A 107 11.457 5.536 -7.510 1.00 0.00 H new ATOM 0 HE1 TYR A 107 10.122 7.962 -11.575 1.00 0.00 H new ATOM 0 HE2 TYR A 107 13.171 6.366 -9.060 1.00 0.00 H new ATOM 0 HH TYR A 107 13.597 7.442 -10.943 1.00 0.00 H new ATOM 560 N LEU A 108 7.007 3.444 -6.339 1.00 0.00 N ATOM 561 CA LEU A 108 6.913 2.376 -5.350 1.00 0.00 C ATOM 562 C LEU A 108 6.428 1.084 -5.995 1.00 0.00 C ATOM 563 O LEU A 108 6.895 -0.005 -5.658 1.00 0.00 O ATOM 564 CB LEU A 108 5.969 2.781 -4.218 1.00 0.00 C ATOM 565 CG LEU A 108 6.208 2.065 -2.885 1.00 0.00 C ATOM 566 CD1 LEU A 108 6.064 3.033 -1.722 1.00 0.00 C ATOM 567 CD2 LEU A 108 5.246 0.895 -2.730 1.00 0.00 C ATOM 0 H LEU A 108 6.309 4.180 -6.232 1.00 0.00 H new ATOM 0 HA LEU A 108 7.908 2.206 -4.938 1.00 0.00 H new ATOM 0 HB2 LEU A 108 6.060 3.855 -4.057 1.00 0.00 H new ATOM 0 HB3 LEU A 108 4.944 2.592 -4.536 1.00 0.00 H new ATOM 0 HG LEU A 108 7.227 1.677 -2.881 1.00 0.00 H new ATOM 0 HD11 LEU A 108 6.238 2.504 -0.785 1.00 0.00 H new ATOM 0 HD12 LEU A 108 6.793 3.837 -1.825 1.00 0.00 H new ATOM 0 HD13 LEU A 108 5.058 3.453 -1.721 1.00 0.00 H new ATOM 0 HD21 LEU A 108 5.429 0.397 -1.778 1.00 0.00 H new ATOM 0 HD22 LEU A 108 4.220 1.262 -2.756 1.00 0.00 H new ATOM 0 HD23 LEU A 108 5.399 0.187 -3.545 1.00 0.00 H new ATOM 579 N LYS A 109 5.491 1.213 -6.926 1.00 0.00 N ATOM 580 CA LYS A 109 4.942 0.056 -7.624 1.00 0.00 C ATOM 581 C LYS A 109 5.972 -0.539 -8.579 1.00 0.00 C ATOM 582 O LYS A 109 5.992 -1.747 -8.812 1.00 0.00 O ATOM 583 CB LYS A 109 3.680 0.449 -8.393 1.00 0.00 C ATOM 584 CG LYS A 109 2.392 0.154 -7.641 1.00 0.00 C ATOM 585 CD LYS A 109 1.915 -1.267 -7.891 1.00 0.00 C ATOM 586 CE LYS A 109 2.263 -2.186 -6.730 1.00 0.00 C ATOM 587 NZ LYS A 109 1.955 -3.610 -7.036 1.00 0.00 N ATOM 0 H LYS A 109 5.095 2.107 -7.216 1.00 0.00 H new ATOM 0 HA LYS A 109 4.683 -0.698 -6.881 1.00 0.00 H new ATOM 0 HB2 LYS A 109 3.721 1.514 -8.622 1.00 0.00 H new ATOM 0 HB3 LYS A 109 3.665 -0.082 -9.345 1.00 0.00 H new ATOM 0 HG2 LYS A 109 2.551 0.303 -6.573 1.00 0.00 H new ATOM 0 HG3 LYS A 109 1.619 0.858 -7.950 1.00 0.00 H new ATOM 0 HD2 LYS A 109 0.836 -1.267 -8.046 1.00 0.00 H new ATOM 0 HD3 LYS A 109 2.368 -1.648 -8.806 1.00 0.00 H new ATOM 0 HE2 LYS A 109 3.322 -2.087 -6.494 1.00 0.00 H new ATOM 0 HE3 LYS A 109 1.708 -1.877 -5.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 109 2.207 -4.203 -6.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 109 0.939 -3.710 -7.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 109 2.503 -3.913 -7.866 1.00 0.00 H new ATOM 601 N ASN A 110 6.825 0.320 -9.129 1.00 0.00 N ATOM 602 CA ASN A 110 7.859 -0.119 -10.058 1.00 0.00 C ATOM 603 C ASN A 110 8.934 -0.928 -9.337 1.00 0.00 C ATOM 604 O ASN A 110 9.565 -1.805 -9.927 1.00 0.00 O ATOM 605 CB ASN A 110 8.492 1.088 -10.755 1.00 0.00 C ATOM 606 CG ASN A 110 7.965 1.282 -12.165 1.00 0.00 C ATOM 607 OD1 ASN A 110 8.238 0.479 -13.057 1.00 0.00 O ATOM 608 ND2 ASN A 110 7.206 2.352 -12.370 1.00 0.00 N ATOM 0 H ASN A 110 6.820 1.324 -8.947 1.00 0.00 H new ATOM 0 HA ASN A 110 7.392 -0.759 -10.806 1.00 0.00 H new ATOM 0 HB2 ASN A 110 8.296 1.986 -10.170 1.00 0.00 H new ATOM 0 HB3 ASN A 110 9.574 0.959 -10.789 1.00 0.00 H new ATOM 0 HD21 ASN A 110 6.823 2.535 -13.297 1.00 0.00 H new ATOM 0 HD22 ASN A 110 7.006 2.991 -11.600 1.00 0.00 H new ATOM 615 N SER A 111 9.137 -0.627 -8.058 1.00 0.00 N ATOM 616 CA SER A 111 10.135 -1.328 -7.257 1.00 0.00 C ATOM 617 C SER A 111 9.491 -2.446 -6.444 1.00 0.00 C ATOM 618 O SER A 111 9.878 -2.699 -5.303 1.00 0.00 O ATOM 619 CB SER A 111 10.849 -0.347 -6.325 1.00 0.00 C ATOM 620 OG SER A 111 9.923 0.489 -5.656 1.00 0.00 O ATOM 0 H SER A 111 8.624 0.097 -7.554 1.00 0.00 H new ATOM 0 HA SER A 111 10.865 -1.771 -7.934 1.00 0.00 H new ATOM 0 HB2 SER A 111 11.439 -0.900 -5.594 1.00 0.00 H new ATOM 0 HB3 SER A 111 11.545 0.264 -6.900 1.00 0.00 H new ATOM 0 HG SER A 111 9.630 1.202 -6.261 1.00 0.00 H new ATOM 626 N VAL A 112 8.509 -3.116 -7.040 1.00 0.00 N ATOM 627 CA VAL A 112 7.814 -4.207 -6.372 1.00 0.00 C ATOM 628 C VAL A 112 8.535 -5.533 -6.586 1.00 0.00 C ATOM 629 O VAL A 112 8.846 -5.908 -7.717 1.00 0.00 O ATOM 630 CB VAL A 112 6.358 -4.335 -6.869 1.00 0.00 C ATOM 631 CG1 VAL A 112 6.320 -4.661 -8.353 1.00 0.00 C ATOM 632 CG2 VAL A 112 5.608 -5.388 -6.065 1.00 0.00 C ATOM 0 H VAL A 112 8.178 -2.921 -7.985 1.00 0.00 H new ATOM 0 HA VAL A 112 7.806 -3.972 -5.308 1.00 0.00 H new ATOM 0 HB VAL A 112 5.862 -3.376 -6.722 1.00 0.00 H new ATOM 0 HG11 VAL A 112 5.284 -4.746 -8.680 1.00 0.00 H new ATOM 0 HG12 VAL A 112 6.813 -3.866 -8.913 1.00 0.00 H new ATOM 0 HG13 VAL A 112 6.836 -5.605 -8.532 1.00 0.00 H new ATOM 0 HG21 VAL A 112 4.584 -5.463 -6.430 1.00 0.00 H new ATOM 0 HG22 VAL A 112 6.105 -6.352 -6.175 1.00 0.00 H new ATOM 0 HG23 VAL A 112 5.598 -5.103 -5.013 1.00 0.00 H new ATOM 642 N CYS A 113 8.800 -6.240 -5.492 1.00 0.00 N ATOM 643 CA CYS A 113 9.485 -7.524 -5.558 1.00 0.00 C ATOM 644 C CYS A 113 8.564 -8.603 -6.122 1.00 0.00 C ATOM 645 O CYS A 113 8.219 -9.567 -5.437 1.00 0.00 O ATOM 646 CB CYS A 113 9.989 -7.927 -4.167 1.00 0.00 C ATOM 647 SG CYS A 113 11.802 -7.939 -4.009 1.00 0.00 S ATOM 0 H CYS A 113 8.550 -5.944 -4.548 1.00 0.00 H new ATOM 0 HA CYS A 113 10.340 -7.423 -6.227 1.00 0.00 H new ATOM 0 HB2 CYS A 113 9.575 -7.240 -3.429 1.00 0.00 H new ATOM 0 HB3 CYS A 113 9.607 -8.920 -3.927 1.00 0.00 H new ATOM 652 N ALA A 114 8.166 -8.433 -7.378 1.00 0.00 N ATOM 653 CA ALA A 114 7.284 -9.391 -8.036 1.00 0.00 C ATOM 654 C ALA A 114 8.036 -10.665 -8.405 1.00 0.00 C ATOM 655 O ALA A 114 8.736 -10.714 -9.416 1.00 0.00 O ATOM 656 CB ALA A 114 6.660 -8.767 -9.275 1.00 0.00 C ATOM 0 H ALA A 114 8.440 -7.642 -7.961 1.00 0.00 H new ATOM 0 HA ALA A 114 6.491 -9.658 -7.337 1.00 0.00 H new ATOM 0 HB1 ALA A 114 6.004 -9.492 -9.757 1.00 0.00 H new ATOM 0 HB2 ALA A 114 6.081 -7.889 -8.988 1.00 0.00 H new ATOM 0 HB3 ALA A 114 7.447 -8.472 -9.969 1.00 0.00 H new ATOM 710 N ASN A 119 3.412 -9.169 -1.523 1.00 0.00 N ATOM 711 CA ASN A 119 3.675 -8.002 -0.689 1.00 0.00 C ATOM 712 C ASN A 119 5.168 -7.862 -0.407 1.00 0.00 C ATOM 713 O ASN A 119 5.632 -8.150 0.696 1.00 0.00 O ATOM 714 CB ASN A 119 2.902 -8.103 0.628 1.00 0.00 C ATOM 715 CG ASN A 119 3.000 -6.837 1.456 1.00 0.00 C ATOM 716 OD1 ASN A 119 4.087 -6.438 1.873 1.00 0.00 O ATOM 717 ND2 ASN A 119 1.861 -6.199 1.699 1.00 0.00 N ATOM 0 HA ASN A 119 3.340 -7.117 -1.230 1.00 0.00 H new ATOM 0 HB2 ASN A 119 1.854 -8.314 0.415 1.00 0.00 H new ATOM 0 HB3 ASN A 119 3.285 -8.943 1.207 1.00 0.00 H new ATOM 0 HD21 ASN A 119 1.865 -5.342 2.252 1.00 0.00 H new ATOM 0 HD22 ASN A 119 0.983 -6.566 1.333 1.00 0.00 H new ATOM 724 N SER A 120 5.915 -7.417 -1.412 1.00 0.00 N ATOM 725 CA SER A 120 7.356 -7.241 -1.271 1.00 0.00 C ATOM 726 C SER A 120 7.833 -6.019 -2.050 1.00 0.00 C ATOM 727 O SER A 120 7.280 -5.683 -3.097 1.00 0.00 O ATOM 728 CB SER A 120 8.094 -8.489 -1.753 1.00 0.00 C ATOM 729 OG SER A 120 7.881 -9.580 -0.874 1.00 0.00 O ATOM 0 H SER A 120 5.547 -7.172 -2.331 1.00 0.00 H new ATOM 0 HA SER A 120 7.576 -7.085 -0.215 1.00 0.00 H new ATOM 0 HB2 SER A 120 7.753 -8.753 -2.754 1.00 0.00 H new ATOM 0 HB3 SER A 120 9.161 -8.279 -1.825 1.00 0.00 H new ATOM 0 HG SER A 120 8.362 -10.366 -1.206 1.00 0.00 H new ATOM 735 N VAL A 121 8.866 -5.362 -1.533 1.00 0.00 N ATOM 736 CA VAL A 121 9.421 -4.178 -2.180 1.00 0.00 C ATOM 737 C VAL A 121 10.939 -4.278 -2.287 1.00 0.00 C ATOM 738 O VAL A 121 11.566 -5.077 -1.592 1.00 0.00 O ATOM 739 CB VAL A 121 9.055 -2.893 -1.413 1.00 0.00 C ATOM 740 CG1 VAL A 121 9.366 -1.661 -2.250 1.00 0.00 C ATOM 741 CG2 VAL A 121 7.588 -2.911 -1.006 1.00 0.00 C ATOM 0 H VAL A 121 9.336 -5.629 -0.668 1.00 0.00 H new ATOM 0 HA VAL A 121 8.988 -4.129 -3.179 1.00 0.00 H new ATOM 0 HB VAL A 121 9.660 -2.851 -0.507 1.00 0.00 H new ATOM 0 HG11 VAL A 121 9.100 -0.764 -1.690 1.00 0.00 H new ATOM 0 HG12 VAL A 121 10.430 -1.640 -2.485 1.00 0.00 H new ATOM 0 HG13 VAL A 121 8.791 -1.695 -3.175 1.00 0.00 H new ATOM 0 HG21 VAL A 121 7.349 -1.995 -0.466 1.00 0.00 H new ATOM 0 HG22 VAL A 121 6.964 -2.980 -1.897 1.00 0.00 H new ATOM 0 HG23 VAL A 121 7.399 -3.771 -0.364 1.00 0.00 H new ATOM 751 N CYS A 122 11.524 -3.468 -3.162 1.00 0.00 N ATOM 752 CA CYS A 122 12.968 -3.471 -3.357 1.00 0.00 C ATOM 753 C CYS A 122 13.593 -2.174 -2.858 1.00 0.00 C ATOM 754 O CYS A 122 13.216 -1.084 -3.289 1.00 0.00 O ATOM 755 CB CYS A 122 13.303 -3.676 -4.836 1.00 0.00 C ATOM 756 SG CYS A 122 13.603 -5.412 -5.298 1.00 0.00 S ATOM 0 H CYS A 122 11.020 -2.801 -3.747 1.00 0.00 H new ATOM 0 HA CYS A 122 13.383 -4.296 -2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 122 12.483 -3.287 -5.440 1.00 0.00 H new ATOM 0 HB3 CYS A 122 14.187 -3.088 -5.082 1.00 0.00 H new ATOM 761 N CYS A 123 14.554 -2.300 -1.950 1.00 0.00 N ATOM 762 CA CYS A 123 15.240 -1.142 -1.391 1.00 0.00 C ATOM 763 C CYS A 123 16.742 -1.239 -1.635 1.00 0.00 C ATOM 764 O CYS A 123 17.397 -2.175 -1.173 1.00 0.00 O ATOM 765 CB CYS A 123 14.961 -1.031 0.109 1.00 0.00 C ATOM 766 SG CYS A 123 13.214 -0.714 0.522 1.00 0.00 S ATOM 0 H CYS A 123 14.876 -3.196 -1.584 1.00 0.00 H new ATOM 0 HA CYS A 123 14.862 -0.248 -1.888 1.00 0.00 H new ATOM 0 HB2 CYS A 123 15.276 -1.954 0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 123 15.572 -0.229 0.523 1.00 0.00 H new ATOM 771 N GLY A 124 17.284 -0.269 -2.365 1.00 0.00 N ATOM 772 CA GLY A 124 18.705 -0.267 -2.659 1.00 0.00 C ATOM 773 C GLY A 124 19.375 1.039 -2.280 1.00 0.00 C ATOM 774 O GLY A 124 19.080 2.067 -2.926 1.00 0.00 O ATOM 775 OXT GLY A 124 20.193 1.035 -1.336 1.00 0.00 O ATOM 0 H GLY A 124 16.764 0.516 -2.758 1.00 0.00 H new ATOM 0 HA2 GLY A 124 19.185 -1.086 -2.123 1.00 0.00 H new ATOM 0 HA3 GLY A 124 18.853 -0.452 -3.723 1.00 0.00 H new