USER MOD reduce.3.24.130724 H: found=0, std=0, add=725, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 724 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 NoAdj-H: A 77 HIS HD1 : A 77 HIS ND1 : A 111 ZNZN :(H bumps) USER MOD NoAdj-H: A 80 HIS HD1 : A 80 HIS ND1 : A 109 ZNZN :(H bumps) USER MOD NoAdj-H: A 82 HIS HD1 : A 82 HIS ND1 : A 110 ZNZN :(H bumps) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -143:sc= 1.26 (180deg=0.826) USER MOD Single : A 25 LYS NZ :NH3+ -149:sc= -0.0507 (180deg=-0.105) USER MOD Single : A 26 LYS NZ :NH3+ -145:sc= 1.04 (180deg=0.469) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.862 K(o=0.86,f=-0.71) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.475 X(o=-0.47,f=-0.097) USER MOD Single : A 47 ASN : amide:sc= -0.035 K(o=-0.035,f=-4.8!) USER MOD Single : A 48 HIS :FLIP no HD1:sc= -0.242 F(o=-2.1,f=-0.24) USER MOD Single : A 50 MET CE :methyl 161:sc= -0.13 (180deg=-0.672) USER MOD Single : A 57 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 59 ASN : amide:sc= -0.0898 X(o=-0.09,f=-0.033) USER MOD Single : A 60 GLN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 166:sc= -0.685 USER MOD Single : A 76 ASN : amide:sc= -0.165 K(o=-0.16,f=-0.98) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 104 GLN : amide:sc= -0.222 K(o=-0.22,f=-1.3) USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 106 TYR OH : rot 180:sc= 0 USER MOD Single : A 108 HIS : no HD1:sc= 0.0889 K(o=0.089,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 9 -36.894 -16.681 -9.459 1.00 70.53 N ATOM 2 CA GLY A 9 -35.774 -16.018 -8.842 1.00 22.32 C ATOM 3 C GLY A 9 -36.121 -15.539 -7.454 1.00 31.13 C ATOM 4 O GLY A 9 -36.631 -16.306 -6.640 1.00 2.04 O ATOM 0 HA2 GLY A 9 -34.926 -16.701 -8.793 1.00 22.32 H new ATOM 0 HA3 GLY A 9 -35.466 -15.171 -9.455 1.00 22.32 H new ATOM 8 N GLY A 10 -35.883 -14.282 -7.194 1.00 71.21 N ATOM 9 CA GLY A 10 -36.145 -13.735 -5.887 1.00 51.31 C ATOM 10 C GLY A 10 -35.962 -12.244 -5.883 1.00 53.43 C ATOM 11 O GLY A 10 -35.708 -11.652 -6.933 1.00 24.51 O ATOM 0 H GLY A 10 -35.508 -13.616 -7.869 1.00 71.21 H new ATOM 0 HA2 GLY A 10 -37.162 -13.981 -5.583 1.00 51.31 H new ATOM 0 HA3 GLY A 10 -35.475 -14.190 -5.157 1.00 51.31 H new ATOM 15 N GLY A 11 -36.098 -11.632 -4.732 1.00 31.15 N ATOM 16 CA GLY A 11 -35.903 -10.210 -4.638 1.00 73.54 C ATOM 17 C GLY A 11 -34.458 -9.875 -4.381 1.00 45.33 C ATOM 18 O GLY A 11 -33.996 -9.916 -3.239 1.00 13.23 O ATOM 0 H GLY A 11 -36.341 -12.093 -3.855 1.00 31.15 H new ATOM 0 HA2 GLY A 11 -36.231 -9.733 -5.562 1.00 73.54 H new ATOM 0 HA3 GLY A 11 -36.521 -9.808 -3.835 1.00 73.54 H new ATOM 22 N GLY A 12 -33.737 -9.572 -5.438 1.00 21.33 N ATOM 23 CA GLY A 12 -32.350 -9.217 -5.303 1.00 55.31 C ATOM 24 C GLY A 12 -32.196 -7.746 -5.026 1.00 62.12 C ATOM 25 O GLY A 12 -32.916 -6.920 -5.606 1.00 41.14 O ATOM 0 H GLY A 12 -34.090 -9.565 -6.395 1.00 21.33 H new ATOM 0 HA2 GLY A 12 -31.900 -9.792 -4.494 1.00 55.31 H new ATOM 0 HA3 GLY A 12 -31.814 -9.477 -6.215 1.00 55.31 H new ATOM 29 N THR A 13 -31.293 -7.401 -4.141 1.00 71.50 N ATOM 30 CA THR A 13 -31.095 -6.021 -3.781 1.00 54.12 C ATOM 31 C THR A 13 -29.631 -5.752 -3.428 1.00 73.13 C ATOM 32 O THR A 13 -28.918 -6.637 -2.928 1.00 65.35 O ATOM 33 CB THR A 13 -32.031 -5.617 -2.607 1.00 20.31 C ATOM 34 OG1 THR A 13 -31.913 -4.215 -2.313 1.00 43.32 O ATOM 35 CG2 THR A 13 -31.734 -6.437 -1.354 1.00 42.11 C ATOM 0 H THR A 13 -30.683 -8.059 -3.657 1.00 71.50 H new ATOM 0 HA THR A 13 -31.350 -5.407 -4.645 1.00 54.12 H new ATOM 0 HB THR A 13 -33.054 -5.825 -2.922 1.00 20.31 H new ATOM 0 HG1 THR A 13 -32.512 -3.984 -1.573 1.00 43.32 H new ATOM 0 HG21 THR A 13 -32.405 -6.131 -0.551 1.00 42.11 H new ATOM 0 HG22 THR A 13 -31.883 -7.495 -1.568 1.00 42.11 H new ATOM 0 HG23 THR A 13 -30.701 -6.271 -1.047 1.00 42.11 H new ATOM 43 N ASN A 14 -29.179 -4.552 -3.724 1.00 41.10 N ATOM 44 CA ASN A 14 -27.837 -4.133 -3.387 1.00 20.03 C ATOM 45 C ASN A 14 -27.845 -2.704 -2.886 1.00 3.51 C ATOM 46 O ASN A 14 -27.865 -1.746 -3.675 1.00 22.44 O ATOM 47 CB ASN A 14 -26.887 -4.265 -4.581 1.00 44.02 C ATOM 48 CG ASN A 14 -25.467 -3.865 -4.233 1.00 5.30 C ATOM 49 OD1 ASN A 14 -25.009 -4.064 -3.104 1.00 60.13 O ATOM 50 ND2 ASN A 14 -24.763 -3.294 -5.184 1.00 21.25 N ATOM 0 H ASN A 14 -29.731 -3.841 -4.204 1.00 41.10 H new ATOM 0 HA ASN A 14 -27.474 -4.791 -2.597 1.00 20.03 H new ATOM 0 HB2 ASN A 14 -26.895 -5.295 -4.937 1.00 44.02 H new ATOM 0 HB3 ASN A 14 -27.247 -3.642 -5.400 1.00 44.02 H new ATOM 0 HD21 ASN A 14 -23.804 -2.999 -5.001 1.00 21.25 H new ATOM 0 HD22 ASN A 14 -25.175 -3.146 -6.105 1.00 21.25 H new ATOM 57 N SER A 15 -27.876 -2.560 -1.585 1.00 20.33 N ATOM 58 CA SER A 15 -27.790 -1.271 -0.965 1.00 21.23 C ATOM 59 C SER A 15 -26.671 -1.309 0.071 1.00 52.11 C ATOM 60 O SER A 15 -26.874 -1.715 1.220 1.00 65.11 O ATOM 61 CB SER A 15 -29.138 -0.904 -0.311 1.00 0.02 C ATOM 62 OG SER A 15 -29.194 0.470 0.066 1.00 45.31 O ATOM 0 H SER A 15 -27.962 -3.337 -0.929 1.00 20.33 H new ATOM 0 HA SER A 15 -27.567 -0.508 -1.710 1.00 21.23 H new ATOM 0 HB2 SER A 15 -29.949 -1.122 -1.006 1.00 0.02 H new ATOM 0 HB3 SER A 15 -29.295 -1.528 0.569 1.00 0.02 H new ATOM 0 HG SER A 15 -30.064 0.662 0.475 1.00 45.31 H new ATOM 68 N GLY A 16 -25.477 -0.948 -0.358 1.00 54.12 N ATOM 69 CA GLY A 16 -24.341 -0.945 0.526 1.00 22.43 C ATOM 70 C GLY A 16 -23.515 0.308 0.389 1.00 22.52 C ATOM 71 O GLY A 16 -22.790 0.691 1.315 1.00 62.45 O ATOM 0 H GLY A 16 -25.275 -0.654 -1.314 1.00 54.12 H new ATOM 0 HA2 GLY A 16 -24.684 -1.041 1.556 1.00 22.43 H new ATOM 0 HA3 GLY A 16 -23.717 -1.814 0.316 1.00 22.43 H new ATOM 75 N ALA A 17 -23.625 0.948 -0.761 1.00 12.52 N ATOM 76 CA ALA A 17 -22.902 2.170 -1.036 1.00 12.12 C ATOM 77 C ALA A 17 -23.426 3.314 -0.184 1.00 14.44 C ATOM 78 O ALA A 17 -24.547 3.794 -0.375 1.00 64.10 O ATOM 79 CB ALA A 17 -22.986 2.519 -2.513 1.00 30.50 C ATOM 0 H ALA A 17 -24.219 0.633 -1.528 1.00 12.52 H new ATOM 0 HA ALA A 17 -21.855 2.010 -0.779 1.00 12.12 H new ATOM 0 HB1 ALA A 17 -22.436 3.441 -2.701 1.00 30.50 H new ATOM 0 HB2 ALA A 17 -22.552 1.712 -3.103 1.00 30.50 H new ATOM 0 HB3 ALA A 17 -24.030 2.655 -2.796 1.00 30.50 H new ATOM 85 N GLY A 18 -22.623 3.725 0.763 1.00 1.01 N ATOM 86 CA GLY A 18 -22.969 4.827 1.613 1.00 60.15 C ATOM 87 C GLY A 18 -21.791 5.740 1.775 1.00 32.40 C ATOM 88 O GLY A 18 -20.717 5.295 2.176 1.00 21.24 O ATOM 0 H GLY A 18 -21.715 3.305 0.964 1.00 1.01 H new ATOM 0 HA2 GLY A 18 -23.809 5.376 1.187 1.00 60.15 H new ATOM 0 HA3 GLY A 18 -23.290 4.458 2.587 1.00 60.15 H new ATOM 92 N LYS A 19 -21.971 7.007 1.471 1.00 24.14 N ATOM 93 CA LYS A 19 -20.872 7.953 1.520 1.00 52.41 C ATOM 94 C LYS A 19 -20.663 8.464 2.925 1.00 52.51 C ATOM 95 O LYS A 19 -21.597 8.492 3.735 1.00 63.13 O ATOM 96 CB LYS A 19 -21.088 9.121 0.546 1.00 72.23 C ATOM 97 CG LYS A 19 -22.310 9.983 0.829 1.00 12.04 C ATOM 98 CD LYS A 19 -22.443 11.090 -0.196 1.00 45.44 C ATOM 99 CE LYS A 19 -23.667 11.952 0.069 1.00 23.02 C ATOM 100 NZ LYS A 19 -23.782 13.056 -0.918 1.00 22.41 N ATOM 0 H LYS A 19 -22.865 7.408 1.188 1.00 24.14 H new ATOM 0 HA LYS A 19 -19.972 7.423 1.208 1.00 52.41 H new ATOM 0 HB2 LYS A 19 -20.203 9.757 0.564 1.00 72.23 H new ATOM 0 HB3 LYS A 19 -21.172 8.720 -0.464 1.00 72.23 H new ATOM 0 HG2 LYS A 19 -23.207 9.363 0.819 1.00 12.04 H new ATOM 0 HG3 LYS A 19 -22.232 10.414 1.827 1.00 12.04 H new ATOM 0 HD2 LYS A 19 -21.548 11.712 -0.179 1.00 45.44 H new ATOM 0 HD3 LYS A 19 -22.511 10.657 -1.194 1.00 45.44 H new ATOM 0 HE2 LYS A 19 -24.564 11.334 0.030 1.00 23.02 H new ATOM 0 HE3 LYS A 19 -23.610 12.367 1.075 1.00 23.02 H new ATOM 0 HZ1 LYS A 19 -24.628 13.623 -0.707 1.00 22.41 H new ATOM 0 HZ2 LYS A 19 -22.937 13.660 -0.863 1.00 22.41 H new ATOM 0 HZ3 LYS A 19 -23.862 12.659 -1.876 1.00 22.41 H new ATOM 114 N LYS A 20 -19.443 8.831 3.226 1.00 30.44 N ATOM 115 CA LYS A 20 -19.106 9.375 4.518 1.00 40.13 C ATOM 116 C LYS A 20 -18.580 10.777 4.360 1.00 23.11 C ATOM 117 O LYS A 20 -18.052 11.141 3.301 1.00 54.23 O ATOM 118 CB LYS A 20 -18.115 8.484 5.290 1.00 54.23 C ATOM 119 CG LYS A 20 -18.742 7.240 5.928 1.00 1.21 C ATOM 120 CD LYS A 20 -19.101 6.196 4.886 1.00 32.11 C ATOM 121 CE LYS A 20 -19.668 4.931 5.494 1.00 72.34 C ATOM 122 NZ LYS A 20 -19.988 3.928 4.445 1.00 42.44 N ATOM 0 H LYS A 20 -18.655 8.761 2.582 1.00 30.44 H new ATOM 0 HA LYS A 20 -20.016 9.405 5.117 1.00 40.13 H new ATOM 0 HB2 LYS A 20 -17.324 8.168 4.610 1.00 54.23 H new ATOM 0 HB3 LYS A 20 -17.644 9.079 6.072 1.00 54.23 H new ATOM 0 HG2 LYS A 20 -18.046 6.811 6.649 1.00 1.21 H new ATOM 0 HG3 LYS A 20 -19.637 7.526 6.480 1.00 1.21 H new ATOM 0 HD2 LYS A 20 -19.828 6.617 4.192 1.00 32.11 H new ATOM 0 HD3 LYS A 20 -18.212 5.948 4.306 1.00 32.11 H new ATOM 0 HE2 LYS A 20 -18.950 4.509 6.198 1.00 72.34 H new ATOM 0 HE3 LYS A 20 -20.568 5.168 6.061 1.00 72.34 H new ATOM 0 HZ1 LYS A 20 -20.857 3.419 4.705 1.00 42.44 H new ATOM 0 HZ2 LYS A 20 -20.129 4.411 3.535 1.00 42.44 H new ATOM 0 HZ3 LYS A 20 -19.203 3.252 4.360 1.00 42.44 H new ATOM 136 N ARG A 21 -18.739 11.557 5.396 1.00 42.44 N ATOM 137 CA ARG A 21 -18.429 12.964 5.354 1.00 24.10 C ATOM 138 C ARG A 21 -16.923 13.191 5.352 1.00 32.21 C ATOM 139 O ARG A 21 -16.149 12.330 5.784 1.00 11.31 O ATOM 140 CB ARG A 21 -19.098 13.672 6.528 1.00 3.24 C ATOM 141 CG ARG A 21 -20.614 13.569 6.491 1.00 32.21 C ATOM 142 CD ARG A 21 -21.260 14.252 7.677 1.00 15.31 C ATOM 143 NE ARG A 21 -22.713 14.064 7.682 1.00 64.54 N ATOM 144 CZ ARG A 21 -23.540 14.545 8.608 1.00 35.20 C ATOM 145 NH1 ARG A 21 -23.080 15.364 9.551 1.00 3.15 N ATOM 146 NH2 ARG A 21 -24.831 14.228 8.577 1.00 31.31 N ATOM 0 H ARG A 21 -19.089 11.234 6.298 1.00 42.44 H new ATOM 0 HA ARG A 21 -18.818 13.386 4.427 1.00 24.10 H new ATOM 0 HB2 ARG A 21 -18.732 13.244 7.461 1.00 3.24 H new ATOM 0 HB3 ARG A 21 -18.810 14.723 6.525 1.00 3.24 H new ATOM 0 HG2 ARG A 21 -20.985 14.017 5.569 1.00 32.21 H new ATOM 0 HG3 ARG A 21 -20.905 12.519 6.475 1.00 32.21 H new ATOM 0 HD2 ARG A 21 -20.838 13.855 8.600 1.00 15.31 H new ATOM 0 HD3 ARG A 21 -21.030 15.317 7.654 1.00 15.31 H new ATOM 0 HE ARG A 21 -23.122 13.524 6.919 1.00 64.54 H new ATOM 0 HH11 ARG A 21 -22.094 15.623 9.564 1.00 3.15 H new ATOM 0 HH12 ARG A 21 -23.714 15.732 10.260 1.00 3.15 H new ATOM 0 HH21 ARG A 21 -25.188 13.616 7.843 1.00 31.31 H new ATOM 0 HH22 ARG A 21 -25.464 14.597 9.287 1.00 31.31 H new ATOM 160 N PHE A 22 -16.515 14.339 4.845 1.00 33.42 N ATOM 161 CA PHE A 22 -15.106 14.675 4.729 1.00 54.31 C ATOM 162 C PHE A 22 -14.463 14.833 6.101 1.00 14.33 C ATOM 163 O PHE A 22 -15.142 15.152 7.084 1.00 21.23 O ATOM 164 CB PHE A 22 -14.910 15.959 3.897 1.00 32.13 C ATOM 165 CG PHE A 22 -15.537 17.192 4.498 1.00 1.33 C ATOM 166 CD1 PHE A 22 -16.844 17.538 4.204 1.00 13.14 C ATOM 167 CD2 PHE A 22 -14.815 18.005 5.364 1.00 30.21 C ATOM 168 CE1 PHE A 22 -17.423 18.658 4.756 1.00 61.23 C ATOM 169 CE2 PHE A 22 -15.390 19.127 5.917 1.00 4.45 C ATOM 170 CZ PHE A 22 -16.695 19.454 5.613 1.00 50.34 C ATOM 0 H PHE A 22 -17.147 15.063 4.503 1.00 33.42 H new ATOM 0 HA PHE A 22 -14.614 13.850 4.213 1.00 54.31 H new ATOM 0 HB2 PHE A 22 -13.842 16.135 3.769 1.00 32.13 H new ATOM 0 HB3 PHE A 22 -15.329 15.801 2.903 1.00 32.13 H new ATOM 0 HD1 PHE A 22 -17.419 16.919 3.531 1.00 13.14 H new ATOM 0 HD2 PHE A 22 -13.793 17.754 5.605 1.00 30.21 H new ATOM 0 HE1 PHE A 22 -18.445 18.912 4.518 1.00 61.23 H new ATOM 0 HE2 PHE A 22 -14.819 19.751 6.589 1.00 4.45 H new ATOM 0 HZ PHE A 22 -17.146 20.334 6.047 1.00 50.34 H new ATOM 180 N GLU A 23 -13.162 14.575 6.150 1.00 74.24 N ATOM 181 CA GLU A 23 -12.333 14.738 7.344 1.00 22.45 C ATOM 182 C GLU A 23 -12.631 13.640 8.380 1.00 60.23 C ATOM 183 O GLU A 23 -12.184 13.696 9.529 1.00 65.23 O ATOM 184 CB GLU A 23 -12.498 16.152 7.934 1.00 12.25 C ATOM 185 CG GLU A 23 -11.374 16.588 8.854 1.00 63.01 C ATOM 186 CD GLU A 23 -10.040 16.636 8.139 1.00 32.21 C ATOM 187 OE1 GLU A 23 -9.851 17.508 7.265 1.00 43.02 O ATOM 188 OE2 GLU A 23 -9.167 15.798 8.439 1.00 12.02 O ATOM 0 H GLU A 23 -12.639 14.238 5.342 1.00 74.24 H new ATOM 0 HA GLU A 23 -11.288 14.626 7.055 1.00 22.45 H new ATOM 0 HB2 GLU A 23 -12.577 16.866 7.114 1.00 12.25 H new ATOM 0 HB3 GLU A 23 -13.438 16.194 8.485 1.00 12.25 H new ATOM 0 HG2 GLU A 23 -11.602 17.573 9.263 1.00 63.01 H new ATOM 0 HG3 GLU A 23 -11.309 15.900 9.697 1.00 63.01 H new ATOM 195 N VAL A 24 -13.367 12.630 7.960 1.00 13.53 N ATOM 196 CA VAL A 24 -13.627 11.487 8.813 1.00 54.54 C ATOM 197 C VAL A 24 -12.707 10.347 8.399 1.00 35.32 C ATOM 198 O VAL A 24 -13.040 9.543 7.537 1.00 3.31 O ATOM 199 CB VAL A 24 -15.114 11.028 8.731 1.00 43.51 C ATOM 200 CG1 VAL A 24 -15.383 9.849 9.654 1.00 3.00 C ATOM 201 CG2 VAL A 24 -16.054 12.182 9.059 1.00 24.52 C ATOM 0 H VAL A 24 -13.795 12.577 7.036 1.00 13.53 H new ATOM 0 HA VAL A 24 -13.434 11.776 9.846 1.00 54.54 H new ATOM 0 HB VAL A 24 -15.302 10.704 7.707 1.00 43.51 H new ATOM 0 HG11 VAL A 24 -16.429 9.554 9.572 1.00 3.00 H new ATOM 0 HG12 VAL A 24 -14.747 9.011 9.369 1.00 3.00 H new ATOM 0 HG13 VAL A 24 -15.166 10.136 10.683 1.00 3.00 H new ATOM 0 HG21 VAL A 24 -17.087 11.839 8.996 1.00 24.52 H new ATOM 0 HG22 VAL A 24 -15.852 12.540 10.068 1.00 24.52 H new ATOM 0 HG23 VAL A 24 -15.897 12.993 8.348 1.00 24.52 H new ATOM 211 N LYS A 25 -11.527 10.325 8.975 1.00 11.35 N ATOM 212 CA LYS A 25 -10.553 9.302 8.658 1.00 62.31 C ATOM 213 C LYS A 25 -9.677 9.031 9.863 1.00 30.14 C ATOM 214 O LYS A 25 -9.444 9.931 10.682 1.00 70.54 O ATOM 215 CB LYS A 25 -9.691 9.721 7.442 1.00 72.35 C ATOM 216 CG LYS A 25 -8.825 10.959 7.662 1.00 4.03 C ATOM 217 CD LYS A 25 -8.038 11.319 6.407 1.00 31.03 C ATOM 218 CE LYS A 25 -7.111 12.514 6.638 1.00 15.30 C ATOM 219 NZ LYS A 25 -7.857 13.771 6.908 1.00 21.01 N ATOM 0 H LYS A 25 -11.216 11.006 9.668 1.00 11.35 H new ATOM 0 HA LYS A 25 -11.083 8.387 8.395 1.00 62.31 H new ATOM 0 HB2 LYS A 25 -9.044 8.887 7.170 1.00 72.35 H new ATOM 0 HB3 LYS A 25 -10.351 9.903 6.594 1.00 72.35 H new ATOM 0 HG2 LYS A 25 -9.456 11.799 7.951 1.00 4.03 H new ATOM 0 HG3 LYS A 25 -8.135 10.780 8.487 1.00 4.03 H new ATOM 0 HD2 LYS A 25 -7.449 10.459 6.089 1.00 31.03 H new ATOM 0 HD3 LYS A 25 -8.731 11.548 5.597 1.00 31.03 H new ATOM 0 HE2 LYS A 25 -6.451 12.300 7.478 1.00 15.30 H new ATOM 0 HE3 LYS A 25 -6.477 12.653 5.762 1.00 15.30 H new ATOM 0 HZ1 LYS A 25 -7.312 14.582 6.550 1.00 21.01 H new ATOM 0 HZ2 LYS A 25 -8.780 13.736 6.430 1.00 21.01 H new ATOM 0 HZ3 LYS A 25 -8.001 13.876 7.933 1.00 21.01 H new ATOM 233 N LYS A 26 -9.204 7.815 9.986 1.00 62.14 N ATOM 234 CA LYS A 26 -8.294 7.468 11.059 1.00 4.11 C ATOM 235 C LYS A 26 -6.890 7.234 10.521 1.00 14.20 C ATOM 236 O LYS A 26 -6.694 6.507 9.547 1.00 71.11 O ATOM 237 CB LYS A 26 -8.793 6.248 11.849 1.00 31.32 C ATOM 238 CG LYS A 26 -8.977 4.996 11.020 1.00 74.20 C ATOM 239 CD LYS A 26 -9.535 3.856 11.846 1.00 32.34 C ATOM 240 CE LYS A 26 -9.723 2.612 10.999 1.00 32.53 C ATOM 241 NZ LYS A 26 -10.622 2.868 9.844 1.00 22.11 N ATOM 0 H LYS A 26 -9.432 7.045 9.357 1.00 62.14 H new ATOM 0 HA LYS A 26 -8.258 8.311 11.749 1.00 4.11 H new ATOM 0 HB2 LYS A 26 -8.086 6.037 12.651 1.00 31.32 H new ATOM 0 HB3 LYS A 26 -9.743 6.500 12.320 1.00 31.32 H new ATOM 0 HG2 LYS A 26 -9.649 5.206 10.188 1.00 74.20 H new ATOM 0 HG3 LYS A 26 -8.020 4.700 10.590 1.00 74.20 H new ATOM 0 HD2 LYS A 26 -8.860 3.638 12.674 1.00 32.34 H new ATOM 0 HD3 LYS A 26 -10.489 4.151 12.282 1.00 32.34 H new ATOM 0 HE2 LYS A 26 -8.754 2.267 10.637 1.00 32.53 H new ATOM 0 HE3 LYS A 26 -10.137 1.812 11.613 1.00 32.53 H new ATOM 0 HZ1 LYS A 26 -11.191 2.019 9.652 1.00 22.11 H new ATOM 0 HZ2 LYS A 26 -11.253 3.665 10.065 1.00 22.11 H new ATOM 0 HZ3 LYS A 26 -10.052 3.100 9.005 1.00 22.11 H new ATOM 255 N SER A 27 -5.926 7.863 11.148 1.00 13.20 N ATOM 256 CA SER A 27 -4.546 7.742 10.745 1.00 64.22 C ATOM 257 C SER A 27 -3.692 7.352 11.948 1.00 14.13 C ATOM 258 O SER A 27 -2.880 8.143 12.441 1.00 20.41 O ATOM 259 CB SER A 27 -4.058 9.067 10.147 1.00 62.01 C ATOM 260 OG SER A 27 -4.980 9.564 9.176 1.00 3.30 O ATOM 0 H SER A 27 -6.076 8.473 11.952 1.00 13.20 H new ATOM 0 HA SER A 27 -4.458 6.966 9.985 1.00 64.22 H new ATOM 0 HB2 SER A 27 -3.930 9.803 10.941 1.00 62.01 H new ATOM 0 HB3 SER A 27 -3.081 8.923 9.685 1.00 62.01 H new ATOM 0 HG SER A 27 -4.646 10.410 8.811 1.00 3.30 H new ATOM 266 N ASN A 28 -3.921 6.154 12.460 1.00 1.21 N ATOM 267 CA ASN A 28 -3.162 5.643 13.596 1.00 64.12 C ATOM 268 C ASN A 28 -1.712 5.451 13.204 1.00 11.00 C ATOM 269 O ASN A 28 -0.793 5.752 13.977 1.00 61.52 O ATOM 270 CB ASN A 28 -3.748 4.322 14.115 1.00 51.30 C ATOM 271 CG ASN A 28 -5.116 4.489 14.747 1.00 62.01 C ATOM 272 OD1 ASN A 28 -6.144 4.344 14.080 1.00 1.51 O ATOM 273 ND2 ASN A 28 -5.141 4.797 16.027 1.00 40.45 N ATOM 0 H ASN A 28 -4.630 5.512 12.106 1.00 1.21 H new ATOM 0 HA ASN A 28 -3.226 6.375 14.401 1.00 64.12 H new ATOM 0 HB2 ASN A 28 -3.819 3.613 13.290 1.00 51.30 H new ATOM 0 HB3 ASN A 28 -3.066 3.891 14.848 1.00 51.30 H new ATOM 0 HD21 ASN A 28 -6.034 4.925 16.503 1.00 40.45 H new ATOM 0 HD22 ASN A 28 -4.268 4.908 16.542 1.00 40.45 H new ATOM 280 N ALA A 29 -1.514 4.949 11.997 1.00 33.24 N ATOM 281 CA ALA A 29 -0.189 4.741 11.462 1.00 62.25 C ATOM 282 C ALA A 29 0.437 6.059 11.027 1.00 4.03 C ATOM 283 O ALA A 29 -0.201 6.879 10.355 1.00 42.21 O ATOM 284 CB ALA A 29 -0.230 3.770 10.293 1.00 64.43 C ATOM 0 H ALA A 29 -2.268 4.677 11.366 1.00 33.24 H new ATOM 0 HA ALA A 29 0.427 4.312 12.252 1.00 62.25 H new ATOM 0 HB1 ALA A 29 0.778 3.626 9.904 1.00 64.43 H new ATOM 0 HB2 ALA A 29 -0.629 2.813 10.629 1.00 64.43 H new ATOM 0 HB3 ALA A 29 -0.868 4.174 9.507 1.00 64.43 H new ATOM 290 N SER A 30 1.665 6.256 11.421 1.00 14.22 N ATOM 291 CA SER A 30 2.454 7.391 11.003 1.00 22.41 C ATOM 292 C SER A 30 3.817 6.902 10.533 1.00 40.32 C ATOM 293 O SER A 30 4.519 7.588 9.780 1.00 62.21 O ATOM 294 CB SER A 30 2.611 8.390 12.161 1.00 44.41 C ATOM 295 OG SER A 30 3.335 9.551 11.764 1.00 51.23 O ATOM 0 H SER A 30 2.157 5.624 12.052 1.00 14.22 H new ATOM 0 HA SER A 30 1.950 7.902 10.183 1.00 22.41 H new ATOM 0 HB2 SER A 30 1.626 8.683 12.525 1.00 44.41 H new ATOM 0 HB3 SER A 30 3.126 7.906 12.991 1.00 44.41 H new ATOM 0 HG SER A 30 3.414 10.164 12.525 1.00 51.23 H new ATOM 301 N ALA A 31 4.182 5.706 10.975 1.00 52.51 N ATOM 302 CA ALA A 31 5.431 5.096 10.605 1.00 20.24 C ATOM 303 C ALA A 31 5.262 3.595 10.552 1.00 55.23 C ATOM 304 O ALA A 31 4.464 3.028 11.305 1.00 52.42 O ATOM 305 CB ALA A 31 6.515 5.464 11.603 1.00 2.12 C ATOM 0 H ALA A 31 3.612 5.138 11.602 1.00 52.51 H new ATOM 0 HA ALA A 31 5.729 5.461 9.622 1.00 20.24 H new ATOM 0 HB1 ALA A 31 7.454 4.995 11.310 1.00 2.12 H new ATOM 0 HB2 ALA A 31 6.640 6.547 11.621 1.00 2.12 H new ATOM 0 HB3 ALA A 31 6.230 5.115 12.595 1.00 2.12 H new ATOM 311 N GLN A 32 5.987 2.956 9.665 1.00 53.31 N ATOM 312 CA GLN A 32 5.948 1.518 9.545 1.00 2.30 C ATOM 313 C GLN A 32 7.276 0.992 9.028 1.00 74.30 C ATOM 314 O GLN A 32 8.077 1.751 8.469 1.00 65.43 O ATOM 315 CB GLN A 32 4.784 1.070 8.649 1.00 63.52 C ATOM 316 CG GLN A 32 4.870 1.534 7.204 1.00 51.11 C ATOM 317 CD GLN A 32 3.647 1.135 6.402 1.00 54.34 C ATOM 318 OE1 GLN A 32 2.534 1.065 6.925 1.00 75.11 O ATOM 319 NE2 GLN A 32 3.843 0.860 5.135 1.00 50.42 N ATOM 0 H GLN A 32 6.618 3.416 9.009 1.00 53.31 H new ATOM 0 HA GLN A 32 5.779 1.096 10.536 1.00 2.30 H new ATOM 0 HB2 GLN A 32 4.733 -0.019 8.663 1.00 63.52 H new ATOM 0 HB3 GLN A 32 3.852 1.438 9.078 1.00 63.52 H new ATOM 0 HG2 GLN A 32 4.982 2.618 7.178 1.00 51.11 H new ATOM 0 HG3 GLN A 32 5.761 1.110 6.740 1.00 51.11 H new ATOM 0 HE21 GLN A 32 4.780 0.929 4.737 1.00 50.42 H new ATOM 0 HE22 GLN A 32 3.059 0.577 4.547 1.00 50.42 H new ATOM 328 N SER A 33 7.510 -0.290 9.231 1.00 0.32 N ATOM 329 CA SER A 33 8.729 -0.931 8.788 1.00 23.21 C ATOM 330 C SER A 33 8.774 -1.052 7.267 1.00 43.44 C ATOM 331 O SER A 33 7.750 -0.958 6.587 1.00 44.03 O ATOM 332 CB SER A 33 8.852 -2.307 9.437 1.00 4.33 C ATOM 333 OG SER A 33 8.923 -2.194 10.855 1.00 3.44 O ATOM 0 H SER A 33 6.860 -0.915 9.708 1.00 0.32 H new ATOM 0 HA SER A 33 9.573 -0.312 9.093 1.00 23.21 H new ATOM 0 HB2 SER A 33 7.996 -2.923 9.159 1.00 4.33 H new ATOM 0 HB3 SER A 33 9.743 -2.812 9.063 1.00 4.33 H new ATOM 0 HG SER A 33 9.000 -3.087 11.251 1.00 3.44 H new ATOM 339 N ALA A 34 9.963 -1.244 6.741 1.00 20.24 N ATOM 340 CA ALA A 34 10.155 -1.394 5.321 1.00 53.12 C ATOM 341 C ALA A 34 10.090 -2.870 4.956 1.00 21.01 C ATOM 342 O ALA A 34 10.930 -3.668 5.392 1.00 14.13 O ATOM 343 CB ALA A 34 11.496 -0.796 4.913 1.00 74.40 C ATOM 0 H ALA A 34 10.822 -1.300 7.288 1.00 20.24 H new ATOM 0 HA ALA A 34 9.367 -0.864 4.786 1.00 53.12 H new ATOM 0 HB1 ALA A 34 11.635 -0.913 3.838 1.00 74.40 H new ATOM 0 HB2 ALA A 34 11.515 0.264 5.168 1.00 74.40 H new ATOM 0 HB3 ALA A 34 12.299 -1.310 5.440 1.00 74.40 H new ATOM 349 N TRP A 35 9.097 -3.232 4.174 1.00 12.32 N ATOM 350 CA TRP A 35 8.873 -4.618 3.807 1.00 53.44 C ATOM 351 C TRP A 35 9.156 -4.851 2.344 1.00 73.11 C ATOM 352 O TRP A 35 9.621 -3.959 1.638 1.00 72.25 O ATOM 353 CB TRP A 35 7.441 -5.056 4.127 1.00 11.14 C ATOM 354 CG TRP A 35 7.141 -5.142 5.587 1.00 44.34 C ATOM 355 CD1 TRP A 35 7.584 -6.087 6.464 1.00 50.34 C ATOM 356 CD2 TRP A 35 6.319 -4.256 6.333 1.00 71.54 C ATOM 357 NE1 TRP A 35 7.092 -5.832 7.715 1.00 24.12 N ATOM 358 CE2 TRP A 35 6.310 -4.712 7.662 1.00 71.23 C ATOM 359 CE3 TRP A 35 5.598 -3.120 6.003 1.00 45.10 C ATOM 360 CZ2 TRP A 35 5.602 -4.064 8.664 1.00 23.45 C ATOM 361 CZ3 TRP A 35 4.890 -2.475 6.993 1.00 12.02 C ATOM 362 CH2 TRP A 35 4.897 -2.949 8.309 1.00 63.21 C ATOM 0 H TRP A 35 8.423 -2.579 3.775 1.00 12.32 H new ATOM 0 HA TRP A 35 9.564 -5.218 4.399 1.00 53.44 H new ATOM 0 HB2 TRP A 35 6.746 -4.354 3.665 1.00 11.14 H new ATOM 0 HB3 TRP A 35 7.260 -6.030 3.672 1.00 11.14 H new ATOM 0 HD1 TRP A 35 8.229 -6.915 6.209 1.00 50.34 H new ATOM 0 HE1 TRP A 35 7.278 -6.387 8.550 1.00 24.12 H new ATOM 0 HE3 TRP A 35 5.591 -2.747 4.989 1.00 45.10 H new ATOM 0 HZ2 TRP A 35 5.608 -4.426 9.682 1.00 23.45 H new ATOM 0 HZ3 TRP A 35 4.321 -1.590 6.749 1.00 12.02 H new ATOM 0 HH2 TRP A 35 4.332 -2.421 9.062 1.00 63.21 H new ATOM 373 N ASP A 36 8.926 -6.068 1.910 1.00 61.24 N ATOM 374 CA ASP A 36 8.984 -6.424 0.508 1.00 5.51 C ATOM 375 C ASP A 36 7.836 -7.349 0.174 1.00 61.13 C ATOM 376 O ASP A 36 7.788 -8.490 0.632 1.00 52.31 O ATOM 377 CB ASP A 36 10.308 -7.076 0.149 1.00 41.30 C ATOM 378 CG ASP A 36 10.394 -7.430 -1.320 1.00 70.41 C ATOM 379 OD1 ASP A 36 9.998 -6.607 -2.167 1.00 63.31 O ATOM 380 OD2 ASP A 36 10.857 -8.552 -1.642 1.00 3.45 O ATOM 0 H ASP A 36 8.691 -6.848 2.524 1.00 61.24 H new ATOM 0 HA ASP A 36 8.901 -5.510 -0.080 1.00 5.51 H new ATOM 0 HB2 ASP A 36 11.124 -6.401 0.406 1.00 41.30 H new ATOM 0 HB3 ASP A 36 10.440 -7.978 0.746 1.00 41.30 H new ATOM 385 N ILE A 37 6.911 -6.847 -0.597 1.00 33.31 N ATOM 386 CA ILE A 37 5.711 -7.573 -0.973 1.00 72.22 C ATOM 387 C ILE A 37 5.541 -7.494 -2.467 1.00 10.12 C ATOM 388 O ILE A 37 6.275 -6.756 -3.135 1.00 54.12 O ATOM 389 CB ILE A 37 4.431 -6.986 -0.335 1.00 15.43 C ATOM 390 CG1 ILE A 37 4.204 -5.546 -0.812 1.00 63.23 C ATOM 391 CG2 ILE A 37 4.500 -7.056 1.187 1.00 74.54 C ATOM 392 CD1 ILE A 37 2.850 -4.997 -0.451 1.00 44.42 C ATOM 0 H ILE A 37 6.963 -5.908 -0.992 1.00 33.31 H new ATOM 0 HA ILE A 37 5.837 -8.597 -0.621 1.00 72.22 H new ATOM 0 HB ILE A 37 3.581 -7.588 -0.656 1.00 15.43 H new ATOM 0 HG12 ILE A 37 4.973 -4.904 -0.382 1.00 63.23 H new ATOM 0 HG13 ILE A 37 4.325 -5.508 -1.895 1.00 63.23 H new ATOM 0 HG21 ILE A 37 3.588 -6.637 1.612 1.00 74.54 H new ATOM 0 HG22 ILE A 37 4.602 -8.095 1.499 1.00 74.54 H new ATOM 0 HG23 ILE A 37 5.360 -6.486 1.539 1.00 74.54 H new ATOM 0 HD11 ILE A 37 2.761 -3.975 -0.820 1.00 44.42 H new ATOM 0 HD12 ILE A 37 2.074 -5.615 -0.903 1.00 44.42 H new ATOM 0 HD13 ILE A 37 2.732 -5.002 0.633 1.00 44.42 H new ATOM 404 N VAL A 38 4.596 -8.247 -2.999 1.00 0.15 N ATOM 405 CA VAL A 38 4.273 -8.130 -4.403 1.00 1.25 C ATOM 406 C VAL A 38 3.708 -6.736 -4.632 1.00 63.24 C ATOM 407 O VAL A 38 2.822 -6.283 -3.903 1.00 13.31 O ATOM 408 CB VAL A 38 3.266 -9.204 -4.876 1.00 21.34 C ATOM 409 CG1 VAL A 38 2.958 -9.054 -6.363 1.00 54.10 C ATOM 410 CG2 VAL A 38 3.782 -10.602 -4.572 1.00 24.45 C ATOM 0 H VAL A 38 4.047 -8.937 -2.486 1.00 0.15 H new ATOM 0 HA VAL A 38 5.179 -8.290 -4.987 1.00 1.25 H new ATOM 0 HB VAL A 38 2.338 -9.055 -4.324 1.00 21.34 H new ATOM 0 HG11 VAL A 38 2.247 -9.823 -6.667 1.00 54.10 H new ATOM 0 HG12 VAL A 38 2.529 -8.069 -6.548 1.00 54.10 H new ATOM 0 HG13 VAL A 38 3.878 -9.163 -6.938 1.00 54.10 H new ATOM 0 HG21 VAL A 38 3.056 -11.340 -4.914 1.00 24.45 H new ATOM 0 HG22 VAL A 38 4.730 -10.760 -5.086 1.00 24.45 H new ATOM 0 HG23 VAL A 38 3.930 -10.710 -3.497 1.00 24.45 H new ATOM 420 N VAL A 39 4.219 -6.071 -5.640 1.00 34.25 N ATOM 421 CA VAL A 39 4.030 -4.640 -5.795 1.00 61.52 C ATOM 422 C VAL A 39 2.669 -4.290 -6.437 1.00 63.20 C ATOM 423 O VAL A 39 2.479 -3.207 -6.990 1.00 71.41 O ATOM 424 CB VAL A 39 5.202 -4.023 -6.603 1.00 14.11 C ATOM 425 CG1 VAL A 39 5.294 -2.534 -6.354 1.00 51.01 C ATOM 426 CG2 VAL A 39 6.523 -4.702 -6.251 1.00 45.41 C ATOM 0 H VAL A 39 4.777 -6.501 -6.377 1.00 34.25 H new ATOM 0 HA VAL A 39 4.024 -4.205 -4.796 1.00 61.52 H new ATOM 0 HB VAL A 39 5.004 -4.187 -7.662 1.00 14.11 H new ATOM 0 HG11 VAL A 39 6.122 -2.119 -6.929 1.00 51.01 H new ATOM 0 HG12 VAL A 39 4.364 -2.056 -6.660 1.00 51.01 H new ATOM 0 HG13 VAL A 39 5.463 -2.352 -5.293 1.00 51.01 H new ATOM 0 HG21 VAL A 39 7.329 -4.252 -6.830 1.00 45.41 H new ATOM 0 HG22 VAL A 39 6.726 -4.575 -5.188 1.00 45.41 H new ATOM 0 HG23 VAL A 39 6.459 -5.765 -6.483 1.00 45.41 H new ATOM 436 N ASP A 40 1.722 -5.200 -6.350 1.00 31.41 N ATOM 437 CA ASP A 40 0.373 -4.922 -6.814 1.00 41.41 C ATOM 438 C ASP A 40 -0.521 -4.563 -5.642 1.00 22.55 C ATOM 439 O ASP A 40 -1.733 -4.399 -5.786 1.00 24.34 O ATOM 440 CB ASP A 40 -0.227 -6.073 -7.624 1.00 2.10 C ATOM 441 CG ASP A 40 -0.500 -7.330 -6.812 1.00 62.15 C ATOM 442 OD1 ASP A 40 0.141 -7.534 -5.768 1.00 64.24 O ATOM 443 OD2 ASP A 40 -1.354 -8.143 -7.241 1.00 1.31 O ATOM 0 H ASP A 40 1.857 -6.135 -5.965 1.00 31.41 H new ATOM 0 HA ASP A 40 0.437 -4.070 -7.491 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -1.160 -5.737 -8.077 1.00 2.10 H new ATOM 0 HB3 ASP A 40 0.452 -6.321 -8.440 1.00 2.10 H new ATOM 448 N ASN A 41 0.074 -4.462 -4.481 1.00 14.35 N ATOM 449 CA ASN A 41 -0.619 -3.977 -3.319 1.00 54.41 C ATOM 450 C ASN A 41 0.092 -2.781 -2.745 1.00 51.12 C ATOM 451 O ASN A 41 1.318 -2.760 -2.650 1.00 1.33 O ATOM 452 CB ASN A 41 -0.800 -5.059 -2.246 1.00 50.22 C ATOM 453 CG ASN A 41 -1.917 -6.042 -2.559 1.00 52.54 C ATOM 454 OD1 ASN A 41 -1.701 -7.076 -3.187 1.00 54.11 O ATOM 455 ND2 ASN A 41 -3.117 -5.739 -2.101 1.00 41.41 N ATOM 0 H ASN A 41 1.049 -4.713 -4.317 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.617 -3.681 -3.644 1.00 54.41 H new ATOM 0 HB2 ASN A 41 0.135 -5.608 -2.133 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -1.006 -4.580 -1.289 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -3.900 -6.372 -2.265 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -3.261 -4.872 -1.583 1.00 41.41 H new ATOM 462 N CYS A 42 -0.675 -1.784 -2.379 1.00 52.44 N ATOM 463 CA CYS A 42 -0.131 -0.613 -1.741 1.00 2.41 C ATOM 464 C CYS A 42 0.161 -0.977 -0.308 1.00 44.25 C ATOM 465 O CYS A 42 -0.743 -1.217 0.445 1.00 42.20 O ATOM 466 CB CYS A 42 -1.175 0.504 -1.757 1.00 11.05 C ATOM 467 SG CYS A 42 -0.552 2.173 -1.358 1.00 22.02 S ATOM 0 H CYS A 42 -1.686 -1.761 -2.514 1.00 52.44 H new ATOM 0 HA CYS A 42 0.768 -0.277 -2.257 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.634 0.534 -2.745 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -1.963 0.251 -1.047 1.00 11.05 H new ATOM 472 N ALA A 43 1.411 -1.016 0.064 1.00 60.41 N ATOM 473 CA ALA A 43 1.781 -1.402 1.428 1.00 1.32 C ATOM 474 C ALA A 43 1.676 -0.217 2.352 1.00 33.15 C ATOM 475 O ALA A 43 1.741 -0.351 3.568 1.00 43.30 O ATOM 476 CB ALA A 43 3.191 -1.972 1.457 1.00 4.13 C ATOM 0 H ALA A 43 2.198 -0.789 -0.543 1.00 60.41 H new ATOM 0 HA ALA A 43 1.090 -2.173 1.769 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.449 -2.253 2.478 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.241 -2.851 0.815 1.00 4.13 H new ATOM 0 HB3 ALA A 43 3.895 -1.220 1.099 1.00 4.13 H new ATOM 482 N ILE A 44 1.534 0.946 1.763 1.00 14.34 N ATOM 483 CA ILE A 44 1.474 2.170 2.511 1.00 24.42 C ATOM 484 C ILE A 44 0.159 2.237 3.291 1.00 12.21 C ATOM 485 O ILE A 44 0.129 2.600 4.467 1.00 21.31 O ATOM 486 CB ILE A 44 1.625 3.371 1.576 1.00 35.23 C ATOM 487 CG1 ILE A 44 2.916 3.194 0.772 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.670 4.666 2.388 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.157 4.259 -0.265 1.00 21.02 C ATOM 0 H ILE A 44 1.457 1.066 0.753 1.00 14.34 H new ATOM 0 HA ILE A 44 2.298 2.197 3.224 1.00 24.42 H new ATOM 0 HB ILE A 44 0.774 3.430 0.897 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.760 3.179 1.462 1.00 32.31 H new ATOM 0 HG13 ILE A 44 2.891 2.223 0.278 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.778 5.515 1.713 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.747 4.770 2.958 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.518 4.637 3.073 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.092 4.055 -0.786 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.336 4.262 -0.982 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.218 5.233 0.221 1.00 21.02 H new ATOM 501 N CYS A 45 -0.918 1.865 2.618 1.00 70.12 N ATOM 502 CA CYS A 45 -2.224 1.805 3.235 1.00 30.14 C ATOM 503 C CYS A 45 -2.612 0.353 3.458 1.00 22.52 C ATOM 504 O CYS A 45 -3.498 0.048 4.254 1.00 3.22 O ATOM 505 CB CYS A 45 -3.246 2.478 2.331 1.00 73.01 C ATOM 506 SG CYS A 45 -3.360 1.734 0.675 1.00 23.10 S ATOM 0 H CYS A 45 -0.907 1.598 1.634 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.198 2.323 4.194 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.225 2.433 2.808 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -2.989 3.532 2.229 1.00 73.01 H new ATOM 511 N ARG A 46 -1.924 -0.531 2.735 1.00 13.40 N ATOM 512 CA ARG A 46 -2.141 -1.977 2.757 1.00 52.45 C ATOM 513 C ARG A 46 -3.391 -2.360 1.983 1.00 72.44 C ATOM 514 O ARG A 46 -4.012 -3.390 2.248 1.00 12.01 O ATOM 515 CB ARG A 46 -2.149 -2.526 4.169 1.00 45.02 C ATOM 516 CG ARG A 46 -0.802 -2.435 4.864 1.00 13.12 C ATOM 517 CD ARG A 46 -0.899 -2.959 6.269 1.00 1.12 C ATOM 518 NE ARG A 46 0.360 -2.871 6.996 1.00 52.34 N ATOM 519 CZ ARG A 46 0.748 -1.815 7.712 1.00 33.12 C ATOM 520 NH1 ARG A 46 -0.008 -0.722 7.778 1.00 34.25 N ATOM 521 NH2 ARG A 46 1.887 -1.855 8.372 1.00 55.54 N ATOM 0 H ARG A 46 -1.178 -0.252 2.099 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.296 -2.443 2.250 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -2.889 -1.983 4.757 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.465 -3.569 4.143 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -0.059 -3.006 4.307 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -0.463 -1.399 4.878 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -1.664 -2.399 6.808 1.00 1.12 H new ATOM 0 HD3 ARG A 46 -1.225 -3.999 6.242 1.00 1.12 H new ATOM 0 HE ARG A 46 0.989 -3.673 6.955 1.00 52.34 H new ATOM 0 HH11 ARG A 46 -0.896 -0.685 7.277 1.00 34.25 H new ATOM 0 HH12 ARG A 46 0.300 0.079 8.329 1.00 34.25 H new ATOM 0 HH21 ARG A 46 2.469 -2.692 8.334 1.00 55.54 H new ATOM 0 HH22 ARG A 46 2.187 -1.049 8.921 1.00 55.54 H new ATOM 535 N ASN A 47 -3.731 -1.537 1.001 1.00 74.20 N ATOM 536 CA ASN A 47 -4.843 -1.814 0.113 1.00 34.42 C ATOM 537 C ASN A 47 -4.261 -2.361 -1.195 1.00 62.31 C ATOM 538 O ASN A 47 -3.079 -2.682 -1.255 1.00 13.21 O ATOM 539 CB ASN A 47 -5.662 -0.531 -0.125 1.00 12.30 C ATOM 540 CG ASN A 47 -7.019 -0.780 -0.767 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.147 -0.825 -1.995 1.00 43.04 O ATOM 542 ND2 ASN A 47 -8.035 -0.941 0.050 1.00 42.32 N ATOM 0 H ASN A 47 -3.244 -0.663 0.801 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.520 -2.548 0.548 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -5.809 -0.023 0.828 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -5.088 0.143 -0.761 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -8.969 -1.110 -0.324 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -7.890 -0.897 1.059 1.00 42.32 H new ATOM 549 N HIS A 48 -5.055 -2.484 -2.222 1.00 64.12 N ATOM 550 CA HIS A 48 -4.570 -2.981 -3.484 1.00 2.44 C ATOM 551 C HIS A 48 -4.022 -1.798 -4.304 1.00 51.34 C ATOM 552 O HIS A 48 -4.233 -0.642 -3.935 1.00 61.04 O ATOM 553 CB HIS A 48 -5.683 -3.721 -4.224 1.00 52.32 C ATOM 554 CG HIS A 48 -5.171 -4.814 -5.096 1.00 21.20 C ATOM 555 ND1 HIS A 48 -4.724 -4.797 -6.355 1.00 25.31 N flip ATOM 556 CD2 HIS A 48 -5.050 -6.116 -4.672 1.00 53.42 C flip ATOM 557 CE1 HIS A 48 -4.340 -6.071 -6.675 1.00 63.34 C flip ATOM 558 NE2 HIS A 48 -4.545 -6.847 -5.642 1.00 62.02 N flip ATOM 0 H HIS A 48 -6.047 -2.246 -2.212 1.00 64.12 H new ATOM 0 HA HIS A 48 -3.763 -3.696 -3.324 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.380 -4.139 -3.498 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -6.243 -3.010 -4.832 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -5.327 -6.482 -3.694 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -3.934 -6.385 -7.625 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -4.347 -7.847 -5.597 1.00 62.02 H new ATOM 566 N ILE A 49 -3.321 -2.085 -5.395 1.00 10.24 N ATOM 567 CA ILE A 49 -2.643 -1.050 -6.181 1.00 25.23 C ATOM 568 C ILE A 49 -3.588 0.001 -6.766 1.00 34.44 C ATOM 569 O ILE A 49 -3.322 1.204 -6.673 1.00 43.34 O ATOM 570 CB ILE A 49 -1.779 -1.673 -7.337 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.152 -0.588 -8.198 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.586 -2.633 -8.205 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.248 0.313 -7.427 1.00 3.12 C ATOM 0 H ILE A 49 -3.205 -3.030 -5.760 1.00 10.24 H new ATOM 0 HA ILE A 49 -1.993 -0.541 -5.469 1.00 25.23 H new ATOM 0 HB ILE A 49 -0.984 -2.246 -6.860 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.589 -1.053 -9.007 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -1.942 0.005 -8.659 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -1.947 -3.038 -8.990 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -2.966 -3.448 -7.589 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.422 -2.099 -8.657 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.170 1.067 -8.094 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -0.813 0.803 -6.634 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.561 -0.272 -6.988 1.00 3.12 H new ATOM 585 N MET A 50 -4.677 -0.415 -7.325 1.00 12.21 N ATOM 586 CA MET A 50 -5.513 0.519 -8.004 1.00 30.14 C ATOM 587 C MET A 50 -6.984 0.338 -7.635 1.00 55.22 C ATOM 588 O MET A 50 -7.757 -0.329 -8.321 1.00 11.43 O ATOM 589 CB MET A 50 -5.220 0.485 -9.515 1.00 31.23 C ATOM 590 CG MET A 50 -6.066 1.404 -10.371 1.00 72.42 C ATOM 591 SD MET A 50 -5.563 1.393 -12.107 1.00 70.45 S ATOM 592 CE MET A 50 -5.760 -0.346 -12.513 1.00 23.31 C ATOM 0 H MET A 50 -5.005 -1.381 -7.326 1.00 12.21 H new ATOM 0 HA MET A 50 -5.276 1.529 -7.669 1.00 30.14 H new ATOM 0 HB2 MET A 50 -4.171 0.740 -9.668 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.355 -0.537 -9.869 1.00 31.23 H new ATOM 0 HG2 MET A 50 -7.111 1.103 -10.297 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.998 2.420 -9.983 1.00 72.42 H new ATOM 0 HE1 MET A 50 -5.820 -0.462 -13.595 1.00 23.31 H new ATOM 0 HE2 MET A 50 -4.906 -0.907 -12.134 1.00 23.31 H new ATOM 0 HE3 MET A 50 -6.674 -0.725 -12.056 1.00 23.31 H new ATOM 602 N ASP A 51 -7.318 0.913 -6.500 1.00 40.33 N ATOM 603 CA ASP A 51 -8.657 0.905 -5.912 1.00 33.54 C ATOM 604 C ASP A 51 -8.699 2.079 -4.937 1.00 40.42 C ATOM 605 O ASP A 51 -7.750 2.889 -4.911 1.00 74.54 O ATOM 606 CB ASP A 51 -8.903 -0.432 -5.150 1.00 13.51 C ATOM 607 CG ASP A 51 -10.357 -0.656 -4.710 1.00 71.45 C ATOM 608 OD1 ASP A 51 -11.149 -1.186 -5.508 1.00 72.30 O ATOM 609 OD2 ASP A 51 -10.716 -0.314 -3.558 1.00 13.03 O ATOM 0 H ASP A 51 -6.642 1.422 -5.931 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.428 0.993 -6.678 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.598 -1.261 -5.789 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -8.262 -0.456 -4.269 1.00 13.51 H new ATOM 614 N LEU A 52 -9.744 2.181 -4.158 1.00 54.23 N ATOM 615 CA LEU A 52 -9.841 3.170 -3.107 1.00 61.34 C ATOM 616 C LEU A 52 -8.930 2.777 -1.953 1.00 5.14 C ATOM 617 O LEU A 52 -8.814 1.606 -1.629 1.00 1.31 O ATOM 618 CB LEU A 52 -11.272 3.229 -2.609 1.00 64.13 C ATOM 619 CG LEU A 52 -12.299 3.862 -3.536 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.701 3.579 -3.023 1.00 71.40 C ATOM 621 CD2 LEU A 52 -12.070 5.366 -3.573 1.00 2.24 C ATOM 0 H LEU A 52 -10.562 1.576 -4.233 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.541 4.143 -3.495 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.596 2.212 -2.388 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.281 3.778 -1.668 1.00 64.13 H new ATOM 0 HG LEU A 52 -12.194 3.443 -4.537 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.432 4.035 -3.691 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.865 2.502 -2.987 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.814 3.997 -2.023 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.801 5.829 -4.235 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.179 5.775 -2.569 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -11.065 5.572 -3.942 1.00 2.24 H new ATOM 633 N CYS A 53 -8.286 3.756 -1.343 1.00 61.32 N ATOM 634 CA CYS A 53 -7.382 3.505 -0.226 1.00 63.12 C ATOM 635 C CYS A 53 -8.169 3.134 1.037 1.00 44.33 C ATOM 636 O CYS A 53 -9.400 3.084 1.018 1.00 13.54 O ATOM 637 CB CYS A 53 -6.541 4.757 0.054 1.00 54.21 C ATOM 638 SG CYS A 53 -5.847 5.557 -1.426 1.00 31.23 S ATOM 0 H CYS A 53 -8.371 4.739 -1.602 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.730 2.673 -0.494 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.159 5.481 0.585 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.723 4.486 0.721 1.00 54.21 H new ATOM 643 N ILE A 54 -7.428 2.920 2.127 1.00 52.22 N ATOM 644 CA ILE A 54 -7.956 2.574 3.461 1.00 13.23 C ATOM 645 C ILE A 54 -9.261 3.280 3.812 1.00 42.13 C ATOM 646 O ILE A 54 -10.354 2.725 3.676 1.00 53.34 O ATOM 647 CB ILE A 54 -6.918 2.945 4.551 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.103 4.198 4.137 1.00 70.13 C ATOM 649 CG2 ILE A 54 -6.024 1.786 4.884 1.00 31.44 C ATOM 650 CD1 ILE A 54 -5.086 4.646 5.160 1.00 23.13 C ATOM 0 H ILE A 54 -6.410 2.983 2.111 1.00 52.22 H new ATOM 0 HA ILE A 54 -8.152 1.502 3.427 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.466 3.192 5.460 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.589 3.989 3.199 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -6.794 5.019 3.946 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.310 2.086 5.652 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.627 0.956 5.253 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.485 1.474 3.990 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.562 5.527 4.790 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.593 4.890 6.094 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -4.369 3.844 5.335 1.00 23.13 H new ATOM 662 N GLU A 55 -9.125 4.486 4.282 1.00 60.10 N ATOM 663 CA GLU A 55 -10.217 5.311 4.682 1.00 34.42 C ATOM 664 C GLU A 55 -10.966 5.793 3.464 1.00 55.14 C ATOM 665 O GLU A 55 -12.133 6.091 3.537 1.00 64.13 O ATOM 666 CB GLU A 55 -9.663 6.491 5.450 1.00 0.24 C ATOM 667 CG GLU A 55 -8.857 6.058 6.663 1.00 64.12 C ATOM 668 CD GLU A 55 -9.690 5.336 7.683 1.00 14.54 C ATOM 669 OE1 GLU A 55 -10.592 5.954 8.275 1.00 61.42 O ATOM 670 OE2 GLU A 55 -9.452 4.136 7.898 1.00 54.14 O ATOM 0 H GLU A 55 -8.216 4.934 4.400 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.906 4.747 5.311 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -9.032 7.088 4.791 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.484 7.131 5.771 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -8.042 5.410 6.340 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -8.403 6.935 7.125 1.00 64.12 H new ATOM 677 N CYS A 56 -10.276 5.852 2.336 1.00 70.21 N ATOM 678 CA CYS A 56 -10.852 6.425 1.121 1.00 55.55 C ATOM 679 C CYS A 56 -12.070 5.644 0.637 1.00 43.14 C ATOM 680 O CYS A 56 -13.056 6.241 0.222 1.00 2.25 O ATOM 681 CB CYS A 56 -9.814 6.491 0.019 1.00 44.53 C ATOM 682 SG CYS A 56 -8.413 7.567 0.403 1.00 65.31 S ATOM 0 H CYS A 56 -9.320 5.513 2.232 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.181 7.434 1.371 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.444 5.485 -0.180 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.290 6.843 -0.896 1.00 44.53 H new ATOM 687 N GLN A 57 -11.999 4.325 0.694 1.00 23.11 N ATOM 688 CA GLN A 57 -13.140 3.494 0.338 1.00 52.25 C ATOM 689 C GLN A 57 -14.299 3.711 1.290 1.00 54.21 C ATOM 690 O GLN A 57 -15.462 3.694 0.890 1.00 34.54 O ATOM 691 CB GLN A 57 -12.761 2.023 0.240 1.00 12.13 C ATOM 692 CG GLN A 57 -12.088 1.459 1.462 1.00 64.52 C ATOM 693 CD GLN A 57 -11.712 0.002 1.296 1.00 73.12 C ATOM 694 OE1 GLN A 57 -12.376 -0.750 0.576 1.00 62.12 O ATOM 695 NE2 GLN A 57 -10.649 -0.407 1.950 1.00 54.31 N ATOM 0 H GLN A 57 -11.169 3.807 0.982 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.469 3.804 -0.654 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -13.662 1.443 0.039 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.099 1.890 -0.616 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.192 2.040 1.680 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -12.752 1.564 2.320 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -10.127 0.246 2.535 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -10.345 -1.378 1.873 1.00 54.31 H new ATOM 704 N ALA A 58 -13.978 3.908 2.546 1.00 64.14 N ATOM 705 CA ALA A 58 -14.980 4.215 3.533 1.00 43.45 C ATOM 706 C ALA A 58 -15.548 5.618 3.288 1.00 41.32 C ATOM 707 O ALA A 58 -16.746 5.802 3.250 1.00 75.22 O ATOM 708 CB ALA A 58 -14.400 4.095 4.939 1.00 4.41 C ATOM 0 H ALA A 58 -13.026 3.860 2.908 1.00 64.14 H new ATOM 0 HA ALA A 58 -15.794 3.496 3.445 1.00 43.45 H new ATOM 0 HB1 ALA A 58 -15.171 4.331 5.672 1.00 4.41 H new ATOM 0 HB2 ALA A 58 -14.045 3.077 5.100 1.00 4.41 H new ATOM 0 HB3 ALA A 58 -13.569 4.791 5.050 1.00 4.41 H new ATOM 714 N ASN A 59 -14.662 6.587 3.084 1.00 43.20 N ATOM 715 CA ASN A 59 -15.044 7.981 2.886 1.00 44.25 C ATOM 716 C ASN A 59 -15.866 8.181 1.624 1.00 13.24 C ATOM 717 O ASN A 59 -16.886 8.872 1.643 1.00 74.14 O ATOM 718 CB ASN A 59 -13.787 8.861 2.780 1.00 13.22 C ATOM 719 CG ASN A 59 -13.124 9.196 4.106 1.00 11.12 C ATOM 720 OD1 ASN A 59 -12.469 10.233 4.231 1.00 42.24 O ATOM 721 ND2 ASN A 59 -13.263 8.338 5.084 1.00 71.13 N ATOM 0 H ASN A 59 -13.655 6.427 3.051 1.00 43.20 H new ATOM 0 HA ASN A 59 -15.650 8.265 3.746 1.00 44.25 H new ATOM 0 HB2 ASN A 59 -13.060 8.355 2.145 1.00 13.22 H new ATOM 0 HB3 ASN A 59 -14.054 9.792 2.279 1.00 13.22 H new ATOM 0 HD21 ASN A 59 -12.822 8.517 5.986 1.00 71.13 H new ATOM 0 HD22 ASN A 59 -13.813 7.490 4.944 1.00 71.13 H new ATOM 728 N GLN A 60 -15.435 7.526 0.548 1.00 42.51 N ATOM 729 CA GLN A 60 -15.929 7.790 -0.801 1.00 40.54 C ATOM 730 C GLN A 60 -15.856 9.287 -1.109 1.00 33.41 C ATOM 731 O GLN A 60 -16.831 10.024 -0.954 1.00 25.52 O ATOM 732 CB GLN A 60 -17.342 7.242 -1.034 1.00 1.43 C ATOM 733 CG GLN A 60 -17.451 5.727 -0.951 1.00 21.34 C ATOM 734 CD GLN A 60 -18.845 5.217 -1.282 1.00 74.15 C ATOM 735 OE1 GLN A 60 -19.848 6.043 -1.071 1.00 14.51 O flip ATOM 736 NE2 GLN A 60 -19.014 4.087 -1.741 1.00 31.34 N flip ATOM 0 H GLN A 60 -14.728 6.792 0.588 1.00 42.51 H new ATOM 0 HA GLN A 60 -15.279 7.255 -1.493 1.00 40.54 H new ATOM 0 HB2 GLN A 60 -18.015 7.683 -0.299 1.00 1.43 H new ATOM 0 HB3 GLN A 60 -17.686 7.565 -2.016 1.00 1.43 H new ATOM 0 HG2 GLN A 60 -16.733 5.278 -1.636 1.00 21.34 H new ATOM 0 HG3 GLN A 60 -17.179 5.402 0.053 1.00 21.34 H new ATOM 0 HE21 GLN A 60 -18.214 3.473 -1.892 1.00 31.34 H new ATOM 0 HE22 GLN A 60 -19.954 3.765 -1.970 1.00 31.34 H new ATOM 745 N ALA A 61 -14.683 9.731 -1.507 1.00 4.33 N ATOM 746 CA ALA A 61 -14.444 11.140 -1.777 1.00 22.33 C ATOM 747 C ALA A 61 -14.907 11.496 -3.179 1.00 51.25 C ATOM 748 O ALA A 61 -15.217 10.602 -3.983 1.00 21.15 O ATOM 749 CB ALA A 61 -12.965 11.461 -1.608 1.00 45.14 C ATOM 0 H ALA A 61 -13.870 9.133 -1.653 1.00 4.33 H new ATOM 0 HA ALA A 61 -15.015 11.735 -1.065 1.00 22.33 H new ATOM 0 HB1 ALA A 61 -12.796 12.518 -1.812 1.00 45.14 H new ATOM 0 HB2 ALA A 61 -12.658 11.235 -0.587 1.00 45.14 H new ATOM 0 HB3 ALA A 61 -12.380 10.859 -2.304 1.00 45.14 H new ATOM 755 N SER A 62 -14.959 12.788 -3.478 1.00 65.24 N ATOM 756 CA SER A 62 -15.330 13.227 -4.802 1.00 24.55 C ATOM 757 C SER A 62 -14.113 13.121 -5.710 1.00 24.12 C ATOM 758 O SER A 62 -13.381 14.094 -5.935 1.00 63.34 O ATOM 759 CB SER A 62 -15.894 14.657 -4.786 1.00 5.41 C ATOM 760 OG SER A 62 -16.477 14.998 -6.041 1.00 53.11 O ATOM 0 H SER A 62 -14.749 13.540 -2.821 1.00 65.24 H new ATOM 0 HA SER A 62 -16.125 12.586 -5.184 1.00 24.55 H new ATOM 0 HB2 SER A 62 -16.643 14.746 -3.999 1.00 5.41 H new ATOM 0 HB3 SER A 62 -15.097 15.362 -4.549 1.00 5.41 H new ATOM 0 HG SER A 62 -16.829 15.912 -6.001 1.00 53.11 H new ATOM 766 N ALA A 63 -13.893 11.919 -6.181 1.00 71.51 N ATOM 767 CA ALA A 63 -12.781 11.560 -7.013 1.00 20.54 C ATOM 768 C ALA A 63 -13.086 10.200 -7.591 1.00 11.15 C ATOM 769 O ALA A 63 -14.117 9.600 -7.243 1.00 61.13 O ATOM 770 CB ALA A 63 -11.496 11.503 -6.186 1.00 33.25 C ATOM 0 H ALA A 63 -14.513 11.133 -5.984 1.00 71.51 H new ATOM 0 HA ALA A 63 -12.634 12.297 -7.803 1.00 20.54 H new ATOM 0 HB1 ALA A 63 -10.660 11.229 -6.830 1.00 33.25 H new ATOM 0 HB2 ALA A 63 -11.306 12.480 -5.741 1.00 33.25 H new ATOM 0 HB3 ALA A 63 -11.604 10.759 -5.397 1.00 33.25 H new ATOM 776 N THR A 64 -12.231 9.712 -8.456 1.00 3.51 N ATOM 777 CA THR A 64 -12.420 8.402 -9.032 1.00 63.42 C ATOM 778 C THR A 64 -12.363 7.332 -7.921 1.00 53.05 C ATOM 779 O THR A 64 -11.499 7.370 -7.052 1.00 64.21 O ATOM 780 CB THR A 64 -11.352 8.125 -10.108 1.00 13.45 C ATOM 781 OG1 THR A 64 -11.324 9.227 -11.043 1.00 32.44 O ATOM 782 CG2 THR A 64 -11.671 6.846 -10.866 1.00 3.10 C ATOM 0 H THR A 64 -11.396 10.202 -8.777 1.00 3.51 H new ATOM 0 HA THR A 64 -13.399 8.363 -9.510 1.00 63.42 H new ATOM 0 HB THR A 64 -10.385 8.014 -9.618 1.00 13.45 H new ATOM 0 HG1 THR A 64 -10.645 9.057 -11.729 1.00 32.44 H new ATOM 0 HG21 THR A 64 -10.905 6.669 -11.621 1.00 3.10 H new ATOM 0 HG22 THR A 64 -11.695 6.007 -10.170 1.00 3.10 H new ATOM 0 HG23 THR A 64 -12.642 6.943 -11.351 1.00 3.10 H new ATOM 790 N SER A 65 -13.317 6.423 -7.927 1.00 34.22 N ATOM 791 CA SER A 65 -13.392 5.390 -6.913 1.00 44.21 C ATOM 792 C SER A 65 -12.907 4.051 -7.468 1.00 12.33 C ATOM 793 O SER A 65 -12.570 3.135 -6.721 1.00 13.51 O ATOM 794 CB SER A 65 -14.819 5.304 -6.390 1.00 34.11 C ATOM 795 OG SER A 65 -15.293 6.612 -6.071 1.00 3.12 O ATOM 0 H SER A 65 -14.056 6.379 -8.628 1.00 34.22 H new ATOM 0 HA SER A 65 -12.735 5.644 -6.081 1.00 44.21 H new ATOM 0 HB2 SER A 65 -15.464 4.845 -7.139 1.00 34.11 H new ATOM 0 HB3 SER A 65 -14.855 4.668 -5.506 1.00 34.11 H new ATOM 0 HG SER A 65 -16.212 6.554 -5.736 1.00 3.12 H new ATOM 801 N GLU A 66 -12.862 3.964 -8.793 1.00 52.22 N ATOM 802 CA GLU A 66 -12.288 2.817 -9.499 1.00 60.52 C ATOM 803 C GLU A 66 -10.803 2.754 -9.135 1.00 21.13 C ATOM 804 O GLU A 66 -10.205 1.683 -8.992 1.00 60.12 O ATOM 805 CB GLU A 66 -12.452 3.057 -11.011 1.00 53.20 C ATOM 806 CG GLU A 66 -12.676 1.811 -11.865 1.00 43.22 C ATOM 807 CD GLU A 66 -11.490 0.881 -11.906 1.00 74.22 C ATOM 808 OE1 GLU A 66 -10.389 1.317 -12.302 1.00 1.23 O ATOM 809 OE2 GLU A 66 -11.649 -0.304 -11.554 1.00 74.41 O ATOM 0 H GLU A 66 -13.223 4.689 -9.413 1.00 52.22 H new ATOM 0 HA GLU A 66 -12.779 1.883 -9.227 1.00 60.52 H new ATOM 0 HB2 GLU A 66 -13.293 3.733 -11.162 1.00 53.20 H new ATOM 0 HB3 GLU A 66 -11.562 3.569 -11.376 1.00 53.20 H new ATOM 0 HG2 GLU A 66 -13.539 1.268 -11.480 1.00 43.22 H new ATOM 0 HG3 GLU A 66 -12.921 2.118 -12.882 1.00 43.22 H new ATOM 816 N GLU A 67 -10.251 3.934 -8.965 1.00 2.32 N ATOM 817 CA GLU A 67 -8.902 4.157 -8.562 1.00 44.13 C ATOM 818 C GLU A 67 -8.873 5.481 -7.822 1.00 32.12 C ATOM 819 O GLU A 67 -9.252 6.500 -8.384 1.00 41.25 O ATOM 820 CB GLU A 67 -7.984 4.226 -9.803 1.00 40.15 C ATOM 821 CG GLU A 67 -8.411 5.264 -10.843 1.00 3.23 C ATOM 822 CD GLU A 67 -7.495 5.357 -12.033 1.00 5.12 C ATOM 823 OE1 GLU A 67 -7.616 4.519 -12.948 1.00 45.40 O ATOM 824 OE2 GLU A 67 -6.663 6.294 -12.082 1.00 1.31 O ATOM 0 H GLU A 67 -10.767 4.801 -9.115 1.00 2.32 H new ATOM 0 HA GLU A 67 -8.547 3.347 -7.925 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.968 4.451 -9.477 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -7.957 3.244 -10.276 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -9.416 5.022 -11.190 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -8.466 6.241 -10.363 1.00 3.23 H new ATOM 831 N CYS A 68 -8.488 5.459 -6.553 1.00 72.24 N ATOM 832 CA CYS A 68 -8.311 6.700 -5.805 1.00 45.14 C ATOM 833 C CYS A 68 -7.321 7.584 -6.562 1.00 61.34 C ATOM 834 O CYS A 68 -7.710 8.501 -7.290 1.00 0.40 O ATOM 835 CB CYS A 68 -7.794 6.392 -4.379 1.00 50.14 C ATOM 836 SG CYS A 68 -7.422 7.854 -3.338 1.00 70.34 S ATOM 0 H CYS A 68 -8.294 4.609 -6.024 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.264 7.221 -5.709 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.538 5.783 -3.866 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -6.890 5.788 -4.462 1.00 50.14 H new ATOM 841 N THR A 69 -6.053 7.279 -6.399 1.00 63.32 N ATOM 842 CA THR A 69 -4.977 7.834 -7.189 1.00 43.21 C ATOM 843 C THR A 69 -3.830 6.814 -7.180 1.00 44.44 C ATOM 844 O THR A 69 -3.559 6.200 -6.138 1.00 3.10 O ATOM 845 CB THR A 69 -4.479 9.195 -6.628 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.282 9.100 -5.215 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.442 10.336 -6.926 1.00 73.35 C ATOM 0 H THR A 69 -5.733 6.618 -5.691 1.00 63.32 H new ATOM 0 HA THR A 69 -5.335 8.025 -8.201 1.00 43.21 H new ATOM 0 HB THR A 69 -3.536 9.418 -7.127 1.00 14.44 H new ATOM 0 HG1 THR A 69 -3.763 9.871 -4.904 1.00 20.43 H new ATOM 0 HG21 THR A 69 -5.046 11.264 -6.512 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.559 10.441 -8.005 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.411 10.122 -6.475 1.00 73.35 H new ATOM 855 N VAL A 70 -3.180 6.608 -8.307 1.00 44.43 N ATOM 856 CA VAL A 70 -2.096 5.634 -8.390 1.00 22.34 C ATOM 857 C VAL A 70 -0.891 6.211 -9.133 1.00 41.12 C ATOM 858 O VAL A 70 -1.050 7.013 -10.062 1.00 10.03 O ATOM 859 CB VAL A 70 -2.568 4.306 -9.053 1.00 14.03 C ATOM 860 CG1 VAL A 70 -3.002 4.519 -10.490 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.501 3.238 -8.969 1.00 2.11 C ATOM 0 H VAL A 70 -3.378 7.098 -9.180 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.789 5.405 -7.370 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.437 3.961 -8.492 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.324 3.569 -10.917 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.829 5.229 -10.519 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -2.166 4.912 -11.068 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.863 2.324 -9.441 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.602 3.580 -9.482 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.268 3.038 -7.923 1.00 2.11 H new ATOM 871 N ALA A 71 0.299 5.833 -8.696 1.00 42.23 N ATOM 872 CA ALA A 71 1.522 6.291 -9.311 1.00 74.24 C ATOM 873 C ALA A 71 2.496 5.149 -9.469 1.00 43.12 C ATOM 874 O ALA A 71 2.609 4.282 -8.595 1.00 4.24 O ATOM 875 CB ALA A 71 2.148 7.397 -8.485 1.00 43.24 C ATOM 0 H ALA A 71 0.438 5.202 -7.907 1.00 42.23 H new ATOM 0 HA ALA A 71 1.281 6.684 -10.299 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.069 7.731 -8.963 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.453 8.234 -8.411 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.372 7.023 -7.486 1.00 43.24 H new ATOM 881 N TRP A 72 3.189 5.144 -10.583 1.00 34.34 N ATOM 882 CA TRP A 72 4.177 4.151 -10.849 1.00 11.12 C ATOM 883 C TRP A 72 5.544 4.737 -10.546 1.00 73.13 C ATOM 884 O TRP A 72 5.804 5.916 -10.822 1.00 30.52 O ATOM 885 CB TRP A 72 4.135 3.758 -12.319 1.00 12.32 C ATOM 886 CG TRP A 72 2.747 3.499 -12.885 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.209 4.054 -14.012 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.720 2.657 -12.338 1.00 43.33 C ATOM 889 NE1 TRP A 72 0.936 3.590 -14.213 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.609 2.735 -13.202 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.637 1.843 -11.220 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.571 2.028 -12.972 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.464 1.140 -10.991 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.623 1.237 -11.864 1.00 64.54 C ATOM 0 H TRP A 72 3.076 5.834 -11.326 1.00 34.34 H new ATOM 0 HA TRP A 72 3.985 3.273 -10.232 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.605 4.549 -12.903 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.738 2.860 -12.455 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.716 4.759 -14.654 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.330 3.843 -14.993 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.471 1.758 -10.539 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.411 2.105 -13.646 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.389 0.505 -10.121 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.521 0.674 -11.656 1.00 64.54 H new ATOM 905 N GLY A 73 6.391 3.934 -9.984 1.00 31.13 N ATOM 906 CA GLY A 73 7.713 4.351 -9.630 1.00 21.35 C ATOM 907 C GLY A 73 8.721 3.890 -10.645 1.00 45.02 C ATOM 908 O GLY A 73 8.610 2.776 -11.167 1.00 74.01 O ATOM 0 H GLY A 73 6.184 2.962 -9.755 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.745 5.438 -9.550 1.00 21.35 H new ATOM 0 HA3 GLY A 73 7.972 3.952 -8.649 1.00 21.35 H new ATOM 912 N VAL A 74 9.717 4.727 -10.910 1.00 25.05 N ATOM 913 CA VAL A 74 10.768 4.417 -11.891 1.00 63.34 C ATOM 914 C VAL A 74 11.564 3.212 -11.408 1.00 52.21 C ATOM 915 O VAL A 74 12.165 2.473 -12.187 1.00 21.00 O ATOM 916 CB VAL A 74 11.739 5.614 -12.076 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.817 5.303 -13.112 1.00 24.03 C ATOM 918 CG2 VAL A 74 10.984 6.870 -12.462 1.00 41.11 C ATOM 0 H VAL A 74 9.825 5.635 -10.458 1.00 25.05 H new ATOM 0 HA VAL A 74 10.289 4.206 -12.847 1.00 63.34 H new ATOM 0 HB VAL A 74 12.231 5.786 -11.118 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.480 6.162 -13.217 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.394 4.437 -12.788 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.348 5.088 -14.072 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.687 7.694 -12.585 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.454 6.702 -13.399 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.268 7.119 -11.679 1.00 41.11 H new ATOM 928 N CYS A 75 11.520 3.013 -10.116 1.00 63.22 N ATOM 929 CA CYS A 75 12.204 1.944 -9.451 1.00 21.34 C ATOM 930 C CYS A 75 11.465 0.608 -9.626 1.00 65.15 C ATOM 931 O CYS A 75 11.687 -0.336 -8.857 1.00 14.31 O ATOM 932 CB CYS A 75 12.258 2.308 -7.991 1.00 64.03 C ATOM 933 SG CYS A 75 10.618 2.711 -7.299 1.00 72.11 S ATOM 0 H CYS A 75 10.990 3.611 -9.482 1.00 63.22 H new ATOM 0 HA CYS A 75 13.200 1.816 -9.874 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.689 1.479 -7.431 1.00 64.03 H new ATOM 0 HB3 CYS A 75 12.922 3.162 -7.859 1.00 64.03 H new ATOM 938 N ASN A 76 10.587 0.547 -10.638 1.00 41.24 N ATOM 939 CA ASN A 76 9.811 -0.644 -10.970 1.00 74.42 C ATOM 940 C ASN A 76 8.879 -0.971 -9.813 1.00 4.04 C ATOM 941 O ASN A 76 8.623 -2.128 -9.471 1.00 13.20 O ATOM 942 CB ASN A 76 10.756 -1.811 -11.313 1.00 21.14 C ATOM 943 CG ASN A 76 10.042 -3.033 -11.858 1.00 32.23 C ATOM 944 OD1 ASN A 76 8.967 -2.932 -12.452 1.00 74.23 O ATOM 945 ND2 ASN A 76 10.641 -4.192 -11.676 1.00 2.35 N ATOM 0 H ASN A 76 10.398 1.338 -11.254 1.00 41.24 H new ATOM 0 HA ASN A 76 9.197 -0.463 -11.852 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.487 -1.471 -12.046 1.00 21.14 H new ATOM 0 HB3 ASN A 76 11.310 -2.094 -10.418 1.00 21.14 H new ATOM 0 HD21 ASN A 76 10.215 -5.048 -12.032 1.00 2.35 H new ATOM 0 HD22 ASN A 76 11.531 -4.234 -11.179 1.00 2.35 H new ATOM 952 N HIS A 77 8.355 0.084 -9.227 1.00 64.40 N ATOM 953 CA HIS A 77 7.439 -0.024 -8.120 1.00 52.22 C ATOM 954 C HIS A 77 6.123 0.638 -8.444 1.00 72.20 C ATOM 955 O HIS A 77 6.032 1.408 -9.384 1.00 51.23 O ATOM 956 CB HIS A 77 8.028 0.542 -6.831 1.00 64.10 C ATOM 957 CG HIS A 77 8.923 -0.404 -6.098 1.00 33.23 C ATOM 958 ND1 HIS A 77 9.989 0.004 -5.306 1.00 31.30 N ATOM 959 CD2 HIS A 77 8.879 -1.752 -5.991 1.00 15.01 C ATOM 960 CE1 HIS A 77 10.540 -1.073 -4.756 1.00 51.34 C ATOM 961 NE2 HIS A 77 9.888 -2.131 -5.155 1.00 51.11 N ATOM 0 H HIS A 77 8.555 1.044 -9.509 1.00 64.40 H new ATOM 0 HA HIS A 77 7.260 -1.086 -7.954 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.590 1.446 -7.068 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.212 0.837 -6.171 1.00 64.10 H new ATOM 0 HD2 HIS A 77 8.174 -2.408 -6.479 1.00 15.01 H new ATOM 0 HE1 HIS A 77 11.389 -1.073 -4.088 1.00 51.34 H new ATOM 0 HE2 HIS A 77 10.100 -3.091 -4.884 1.00 51.11 H new ATOM 969 N ALA A 78 5.111 0.323 -7.680 1.00 64.45 N ATOM 970 CA ALA A 78 3.798 0.876 -7.884 1.00 43.22 C ATOM 971 C ALA A 78 3.120 1.072 -6.540 1.00 33.12 C ATOM 972 O ALA A 78 3.112 0.162 -5.714 1.00 75.23 O ATOM 973 CB ALA A 78 2.986 -0.072 -8.748 1.00 73.55 C ATOM 0 H ALA A 78 5.174 -0.326 -6.896 1.00 64.45 H new ATOM 0 HA ALA A 78 3.874 1.840 -8.386 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.990 0.342 -8.906 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.481 -0.202 -9.710 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.903 -1.038 -8.249 1.00 73.55 H new ATOM 979 N PHE A 79 2.587 2.263 -6.310 1.00 71.43 N ATOM 980 CA PHE A 79 1.888 2.577 -5.071 1.00 11.44 C ATOM 981 C PHE A 79 0.743 3.513 -5.369 1.00 24.45 C ATOM 982 O PHE A 79 0.643 4.043 -6.476 1.00 52.40 O ATOM 983 CB PHE A 79 2.830 3.243 -4.049 1.00 72.32 C ATOM 984 CG PHE A 79 4.016 2.401 -3.655 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.919 1.427 -2.666 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.228 2.572 -4.294 1.00 74.31 C ATOM 987 CE1 PHE A 79 5.022 0.648 -2.336 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.321 1.802 -3.967 1.00 60.30 C ATOM 989 CZ PHE A 79 6.220 0.843 -2.991 1.00 60.54 C ATOM 0 H PHE A 79 2.626 3.037 -6.974 1.00 71.43 H new ATOM 0 HA PHE A 79 1.518 1.645 -4.643 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.190 4.184 -4.464 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.260 3.488 -3.153 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.981 1.275 -2.152 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.320 3.323 -5.064 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.941 -0.108 -1.569 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.260 1.953 -4.479 1.00 60.30 H new ATOM 0 HZ PHE A 79 7.079 0.240 -2.735 1.00 60.54 H new ATOM 999 N HIS A 80 -0.127 3.728 -4.405 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.145 4.716 -4.583 1.00 72.43 C ATOM 1001 C HIS A 80 -0.481 6.055 -4.555 1.00 55.41 C ATOM 1002 O HIS A 80 0.357 6.295 -3.703 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.173 4.681 -3.460 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.305 3.711 -3.612 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.844 3.026 -2.540 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -4.079 3.401 -4.678 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.914 2.348 -2.955 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -5.073 2.562 -4.237 1.00 64.41 N ATOM 0 H HIS A 80 -0.144 3.238 -3.511 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.659 4.522 -5.524 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.653 4.453 -2.530 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.594 5.681 -3.353 1.00 32.45 H new ATOM 0 HD2 HIS A 80 -3.940 3.750 -5.691 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.545 1.726 -2.337 1.00 2.11 H new ATOM 0 HE2 HIS A 80 -5.816 2.169 -4.815 1.00 64.41 H new ATOM 1016 N PHE A 81 -0.859 6.924 -5.459 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.308 8.267 -5.497 1.00 72.31 C ATOM 1018 C PHE A 81 -0.610 8.969 -4.187 1.00 53.41 C ATOM 1019 O PHE A 81 0.229 9.661 -3.639 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.844 9.046 -6.697 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.360 10.469 -6.808 1.00 30.12 C ATOM 1022 CD1 PHE A 81 0.940 10.748 -7.196 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.214 11.524 -6.531 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.378 12.050 -7.307 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.780 12.829 -6.641 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.520 13.093 -7.029 1.00 14.02 C ATOM 0 H PHE A 81 -1.549 6.730 -6.184 1.00 1.11 H new ATOM 0 HA PHE A 81 0.774 8.211 -5.619 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.569 8.514 -7.607 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.933 9.052 -6.648 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.618 9.936 -7.414 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.230 11.323 -6.226 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.394 12.254 -7.612 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.455 13.643 -6.424 1.00 25.35 H new ATOM 0 HZ PHE A 81 0.863 14.114 -7.114 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.815 8.762 -3.692 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.229 9.319 -2.410 1.00 22.30 C ATOM 1038 C HIS A 82 -1.323 8.815 -1.292 1.00 51.24 C ATOM 1039 O HIS A 82 -0.786 9.600 -0.513 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.689 8.899 -2.133 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.279 9.375 -0.830 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.454 8.862 -0.314 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.849 10.289 0.073 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.706 9.449 0.853 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.751 10.308 1.103 1.00 22.11 N ATOM 0 H HIS A 82 -2.533 8.208 -4.160 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.155 10.406 -2.447 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.313 9.268 -2.947 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.744 7.811 -2.157 1.00 60.34 H new ATOM 0 HD2 HIS A 82 -2.957 10.893 -0.005 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.557 9.250 1.488 1.00 2.43 H new ATOM 0 HE2 HIS A 82 -4.688 10.898 1.933 1.00 22.11 H new ATOM 1053 N CYS A 83 -1.138 7.519 -1.240 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.383 6.917 -0.178 1.00 22.11 C ATOM 1055 C CYS A 83 1.103 7.231 -0.299 1.00 0.32 C ATOM 1056 O CYS A 83 1.752 7.559 0.687 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.628 5.426 -0.162 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.388 4.995 -0.050 1.00 71.22 S ATOM 0 H CYS A 83 -1.504 6.860 -1.927 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.719 7.340 0.769 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.209 4.985 -1.067 1.00 62.41 H new ATOM 0 HB3 CYS A 83 -0.098 4.986 0.682 1.00 62.41 H new ATOM 1063 N ILE A 84 1.637 7.146 -1.511 1.00 0.21 N ATOM 1064 CA ILE A 84 3.043 7.435 -1.718 1.00 73.30 C ATOM 1065 C ILE A 84 3.331 8.910 -1.414 1.00 41.04 C ATOM 1066 O ILE A 84 4.381 9.239 -0.908 1.00 22.45 O ATOM 1067 CB ILE A 84 3.551 7.032 -3.139 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.075 7.065 -3.203 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.974 7.931 -4.208 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.753 6.011 -2.357 1.00 23.22 C ATOM 0 H ILE A 84 1.123 6.883 -2.352 1.00 0.21 H new ATOM 0 HA ILE A 84 3.604 6.815 -1.019 1.00 73.30 H new ATOM 0 HB ILE A 84 3.211 6.013 -3.326 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.387 6.939 -4.240 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.420 8.049 -2.884 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.348 7.622 -5.184 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.887 7.858 -4.197 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.270 8.962 -4.015 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.834 6.103 -2.459 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.474 6.148 -1.312 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.440 5.021 -2.689 1.00 23.22 H new ATOM 1082 N SER A 85 2.370 9.781 -1.708 1.00 54.31 N ATOM 1083 CA SER A 85 2.496 11.205 -1.390 1.00 21.43 C ATOM 1084 C SER A 85 2.634 11.391 0.121 1.00 64.33 C ATOM 1085 O SER A 85 3.482 12.148 0.590 1.00 75.03 O ATOM 1086 CB SER A 85 1.263 11.958 -1.886 1.00 54.22 C ATOM 1087 OG SER A 85 1.382 13.359 -1.690 1.00 61.43 O ATOM 0 H SER A 85 1.494 9.528 -2.166 1.00 54.31 H new ATOM 0 HA SER A 85 3.384 11.600 -1.884 1.00 21.43 H new ATOM 0 HB2 SER A 85 1.114 11.751 -2.946 1.00 54.22 H new ATOM 0 HB3 SER A 85 0.380 11.592 -1.363 1.00 54.22 H new ATOM 0 HG SER A 85 0.575 13.805 -2.021 1.00 61.43 H new ATOM 1093 N ARG A 86 1.806 10.668 0.871 1.00 31.45 N ATOM 1094 CA ARG A 86 1.862 10.687 2.339 1.00 75.14 C ATOM 1095 C ARG A 86 3.242 10.203 2.777 1.00 10.43 C ATOM 1096 O ARG A 86 3.911 10.810 3.640 1.00 20.11 O ATOM 1097 CB ARG A 86 0.831 9.685 2.894 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.631 10.022 2.649 1.00 40.04 C ATOM 1099 CD ARG A 86 -1.099 11.189 3.489 1.00 53.14 C ATOM 1100 NE ARG A 86 -1.151 10.845 4.917 1.00 1.04 N ATOM 1101 CZ ARG A 86 -1.610 11.651 5.876 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -2.113 12.837 5.565 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -1.587 11.256 7.149 1.00 64.41 N ATOM 0 H ARG A 86 1.084 10.058 0.489 1.00 31.45 H new ATOM 0 HA ARG A 86 1.660 11.695 2.701 1.00 75.14 H new ATOM 0 HB2 ARG A 86 1.035 8.707 2.458 1.00 43.33 H new ATOM 0 HB3 ARG A 86 0.986 9.594 3.969 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.776 10.255 1.594 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -1.245 9.149 2.870 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -0.427 12.035 3.343 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -2.087 11.505 3.155 1.00 53.14 H new ATOM 0 HE ARG A 86 -0.812 9.924 5.195 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -2.150 13.136 4.590 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -2.463 13.451 6.300 1.00 42.43 H new ATOM 0 HH21 ARG A 86 -1.218 10.336 7.391 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -1.938 11.873 7.881 1.00 64.41 H new ATOM 1117 N TRP A 87 3.668 9.134 2.126 1.00 2.02 N ATOM 1118 CA TRP A 87 4.911 8.466 2.414 1.00 45.01 C ATOM 1119 C TRP A 87 6.089 9.381 2.166 1.00 20.34 C ATOM 1120 O TRP A 87 6.955 9.513 2.990 1.00 43.54 O ATOM 1121 CB TRP A 87 5.025 7.228 1.530 1.00 12.12 C ATOM 1122 CG TRP A 87 6.323 6.540 1.653 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.346 6.560 0.754 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.749 5.732 2.746 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.378 5.814 1.233 1.00 14.22 N ATOM 1126 CE2 TRP A 87 8.040 5.295 2.455 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.155 5.344 3.946 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 8.767 4.479 3.320 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 6.866 4.535 4.809 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.163 4.111 4.494 1.00 40.13 C ATOM 0 H TRP A 87 3.142 8.702 1.366 1.00 2.02 H new ATOM 0 HA TRP A 87 4.921 8.179 3.466 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.227 6.532 1.788 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.872 7.517 0.490 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.339 7.085 -0.190 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.267 5.664 0.756 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.156 5.671 4.196 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 9.766 4.150 3.075 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.416 4.225 5.740 1.00 62.33 H new ATOM 0 HH2 TRP A 87 8.698 3.482 5.190 1.00 40.13 H new ATOM 1141 N LEU A 88 6.080 10.016 1.037 1.00 2.31 N ATOM 1142 CA LEU A 88 7.159 10.877 0.599 1.00 34.20 C ATOM 1143 C LEU A 88 7.328 12.100 1.467 1.00 2.55 C ATOM 1144 O LEU A 88 8.435 12.600 1.650 1.00 1.05 O ATOM 1145 CB LEU A 88 6.979 11.208 -0.855 1.00 35.35 C ATOM 1146 CG LEU A 88 7.146 10.010 -1.764 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.693 10.331 -3.156 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.595 9.537 -1.760 1.00 34.10 C ATOM 0 H LEU A 88 5.310 9.956 0.371 1.00 2.31 H new ATOM 0 HA LEU A 88 8.097 10.333 0.712 1.00 34.20 H new ATOM 0 HB2 LEU A 88 5.987 11.633 -1.004 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.700 11.974 -1.139 1.00 35.35 H new ATOM 0 HG LEU A 88 6.521 9.201 -1.386 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.822 9.455 -3.792 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.641 10.615 -3.140 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.286 11.156 -3.550 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.698 8.675 -2.419 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.241 10.341 -2.111 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.883 9.256 -0.747 1.00 34.10 H new ATOM 1160 N LYS A 89 6.242 12.585 1.989 1.00 62.52 N ATOM 1161 CA LYS A 89 6.292 13.708 2.889 1.00 1.34 C ATOM 1162 C LYS A 89 7.050 13.337 4.161 1.00 64.34 C ATOM 1163 O LYS A 89 7.801 14.147 4.704 1.00 31.10 O ATOM 1164 CB LYS A 89 4.888 14.227 3.169 1.00 75.03 C ATOM 1165 CG LYS A 89 4.274 14.842 1.926 1.00 11.42 C ATOM 1166 CD LYS A 89 2.875 15.361 2.151 1.00 4.42 C ATOM 1167 CE LYS A 89 2.334 15.945 0.861 1.00 65.13 C ATOM 1168 NZ LYS A 89 0.959 16.465 1.001 1.00 63.41 N ATOM 0 H LYS A 89 5.306 12.223 1.809 1.00 62.52 H new ATOM 0 HA LYS A 89 6.842 14.524 2.420 1.00 1.34 H new ATOM 0 HB2 LYS A 89 4.259 13.410 3.523 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.924 14.970 3.966 1.00 75.03 H new ATOM 0 HG2 LYS A 89 4.907 15.660 1.582 1.00 11.42 H new ATOM 0 HG3 LYS A 89 4.255 14.097 1.131 1.00 11.42 H new ATOM 0 HD2 LYS A 89 2.228 14.554 2.496 1.00 4.42 H new ATOM 0 HD3 LYS A 89 2.880 16.121 2.932 1.00 4.42 H new ATOM 0 HE2 LYS A 89 2.990 16.750 0.529 1.00 65.13 H new ATOM 0 HE3 LYS A 89 2.351 15.179 0.086 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 0.640 16.852 0.090 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 0.324 15.694 1.291 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 0.943 17.216 1.720 1.00 63.41 H new ATOM 1182 N THR A 90 6.867 12.108 4.620 1.00 22.15 N ATOM 1183 CA THR A 90 7.568 11.647 5.804 1.00 50.13 C ATOM 1184 C THR A 90 8.906 10.914 5.466 1.00 51.40 C ATOM 1185 O THR A 90 9.820 10.861 6.298 1.00 63.14 O ATOM 1186 CB THR A 90 6.645 10.775 6.725 1.00 74.30 C ATOM 1187 OG1 THR A 90 7.351 10.311 7.886 1.00 55.13 O ATOM 1188 CG2 THR A 90 6.056 9.584 5.979 1.00 43.42 C ATOM 0 H THR A 90 6.246 11.420 4.195 1.00 22.15 H new ATOM 0 HA THR A 90 7.840 12.540 6.366 1.00 50.13 H new ATOM 0 HB THR A 90 5.827 11.422 7.041 1.00 74.30 H new ATOM 0 HG1 THR A 90 6.749 9.772 8.441 1.00 55.13 H new ATOM 0 HG21 THR A 90 5.424 9.008 6.655 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.460 9.940 5.139 1.00 43.42 H new ATOM 0 HG23 THR A 90 6.863 8.951 5.609 1.00 43.42 H new ATOM 1196 N ARG A 91 9.019 10.371 4.251 1.00 21.43 N ATOM 1197 CA ARG A 91 10.199 9.590 3.830 1.00 21.21 C ATOM 1198 C ARG A 91 10.660 9.963 2.418 1.00 1.34 C ATOM 1199 O ARG A 91 9.863 10.293 1.565 1.00 45.31 O ATOM 1200 CB ARG A 91 9.891 8.092 3.856 1.00 21.34 C ATOM 1201 CG ARG A 91 9.536 7.545 5.217 1.00 65.04 C ATOM 1202 CD ARG A 91 10.712 7.671 6.169 1.00 61.20 C ATOM 1203 NE ARG A 91 10.412 7.134 7.495 1.00 50.23 N ATOM 1204 CZ ARG A 91 10.267 7.864 8.607 1.00 41.12 C ATOM 1205 NH1 ARG A 91 10.275 9.192 8.547 1.00 13.11 N ATOM 1206 NH2 ARG A 91 10.079 7.257 9.764 1.00 52.04 N ATOM 0 H ARG A 91 8.302 10.456 3.530 1.00 21.43 H new ATOM 0 HA ARG A 91 10.996 9.825 4.536 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.066 7.893 3.173 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.757 7.550 3.476 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.677 8.083 5.618 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.243 6.499 5.129 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.572 7.146 5.753 1.00 61.20 H new ATOM 0 HD3 ARG A 91 10.993 8.720 6.259 1.00 61.20 H new ATOM 0 HE ARG A 91 10.305 6.123 7.579 1.00 50.23 H new ATOM 0 HH11 ARG A 91 10.392 9.661 7.649 1.00 13.11 H new ATOM 0 HH12 ARG A 91 10.164 9.742 9.399 1.00 13.11 H new ATOM 0 HH21 ARG A 91 10.045 6.238 9.806 1.00 52.04 H new ATOM 0 HH22 ARG A 91 9.968 7.807 10.616 1.00 52.04 H new ATOM 1220 N GLN A 92 11.949 9.874 2.181 1.00 44.42 N ATOM 1221 CA GLN A 92 12.528 10.192 0.880 1.00 55.54 C ATOM 1222 C GLN A 92 12.744 8.944 0.036 1.00 43.51 C ATOM 1223 O GLN A 92 13.047 9.028 -1.160 1.00 32.21 O ATOM 1224 CB GLN A 92 13.869 10.883 1.062 1.00 43.42 C ATOM 1225 CG GLN A 92 13.788 12.263 1.670 1.00 61.33 C ATOM 1226 CD GLN A 92 15.153 12.892 1.855 1.00 13.41 C ATOM 1227 OE1 GLN A 92 16.104 12.571 1.140 1.00 44.53 O ATOM 1228 NE2 GLN A 92 15.266 13.780 2.815 1.00 73.15 N ATOM 0 H GLN A 92 12.632 9.580 2.879 1.00 44.42 H new ATOM 0 HA GLN A 92 11.823 10.847 0.367 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.502 10.259 1.693 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.360 10.956 0.092 1.00 43.42 H new ATOM 0 HG2 GLN A 92 13.179 12.903 1.032 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.284 12.203 2.635 1.00 61.33 H new ATOM 0 HE21 GLN A 92 14.456 14.020 3.386 1.00 73.15 H new ATOM 0 HE22 GLN A 92 16.164 14.230 2.990 1.00 73.15 H new ATOM 1237 N VAL A 93 12.580 7.798 0.643 1.00 53.44 N ATOM 1238 CA VAL A 93 12.980 6.546 0.027 1.00 23.32 C ATOM 1239 C VAL A 93 11.823 5.593 -0.100 1.00 3.11 C ATOM 1240 O VAL A 93 10.858 5.708 0.619 1.00 62.13 O ATOM 1241 CB VAL A 93 14.096 5.862 0.851 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.373 6.672 0.799 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.655 5.699 2.295 1.00 11.44 C ATOM 0 H VAL A 93 12.169 7.699 1.571 1.00 53.44 H new ATOM 0 HA VAL A 93 13.349 6.789 -0.969 1.00 23.32 H new ATOM 0 HB VAL A 93 14.286 4.880 0.418 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.145 6.173 1.385 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.705 6.762 -0.235 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.191 7.665 1.210 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.449 5.216 2.866 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.444 6.679 2.724 1.00 11.44 H new ATOM 0 HG23 VAL A 93 12.755 5.085 2.334 1.00 11.44 H new ATOM 1253 N CYS A 94 11.933 4.660 -1.037 1.00 70.41 N ATOM 1254 CA CYS A 94 10.952 3.612 -1.224 1.00 31.45 C ATOM 1255 C CYS A 94 10.749 2.817 0.056 1.00 41.25 C ATOM 1256 O CYS A 94 11.710 2.501 0.755 1.00 50.20 O ATOM 1257 CB CYS A 94 11.436 2.634 -2.275 1.00 54.44 C ATOM 1258 SG CYS A 94 11.606 3.267 -3.964 1.00 71.52 S ATOM 0 H CYS A 94 12.714 4.614 -1.691 1.00 70.41 H new ATOM 0 HA CYS A 94 10.020 4.092 -1.523 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.404 2.247 -1.958 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.747 1.790 -2.296 1.00 54.44 H new ATOM 1263 N PRO A 95 9.508 2.460 0.357 1.00 34.00 N ATOM 1264 CA PRO A 95 9.186 1.615 1.506 1.00 50.51 C ATOM 1265 C PRO A 95 9.684 0.189 1.296 1.00 1.03 C ATOM 1266 O PRO A 95 9.825 -0.577 2.237 1.00 22.23 O ATOM 1267 CB PRO A 95 7.653 1.655 1.560 1.00 30.25 C ATOM 1268 CG PRO A 95 7.233 1.968 0.170 1.00 70.43 C ATOM 1269 CD PRO A 95 8.311 2.842 -0.407 1.00 44.42 C ATOM 0 HA PRO A 95 9.655 1.959 2.428 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.244 0.701 1.892 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.301 2.413 2.260 1.00 30.25 H new ATOM 0 HG2 PRO A 95 7.116 1.056 -0.416 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.270 2.479 0.160 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.443 2.665 -1.474 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.078 3.900 -0.286 1.00 44.42 H new ATOM 1277 N LEU A 96 9.927 -0.156 0.042 1.00 12.12 N ATOM 1278 CA LEU A 96 10.376 -1.488 -0.300 1.00 74.25 C ATOM 1279 C LEU A 96 11.874 -1.460 -0.630 1.00 70.10 C ATOM 1280 O LEU A 96 12.659 -2.241 -0.104 1.00 55.44 O ATOM 1281 CB LEU A 96 9.598 -1.998 -1.520 1.00 3.23 C ATOM 1282 CG LEU A 96 8.066 -1.939 -1.453 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.460 -2.474 -2.737 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.514 -2.688 -0.250 1.00 13.45 C ATOM 0 H LEU A 96 9.819 0.472 -0.755 1.00 12.12 H new ATOM 0 HA LEU A 96 10.202 -2.152 0.547 1.00 74.25 H new ATOM 0 HB2 LEU A 96 9.920 -1.424 -2.389 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.888 -3.034 -1.696 1.00 3.23 H new ATOM 0 HG LEU A 96 7.786 -0.892 -1.336 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.373 -2.426 -2.674 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.802 -1.872 -3.579 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.769 -3.509 -2.882 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.426 -2.618 -0.246 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.810 -3.736 -0.306 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.910 -2.248 0.665 1.00 13.45 H new ATOM 1296 N ASP A 97 12.248 -0.527 -1.514 1.00 62.04 N ATOM 1297 CA ASP A 97 13.646 -0.391 -1.994 1.00 74.45 C ATOM 1298 C ASP A 97 14.576 0.168 -0.936 1.00 33.25 C ATOM 1299 O ASP A 97 15.749 -0.197 -0.877 1.00 42.30 O ATOM 1300 CB ASP A 97 13.743 0.502 -3.241 1.00 45.14 C ATOM 1301 CG ASP A 97 13.498 -0.172 -4.552 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.816 -1.356 -4.698 1.00 70.22 O ATOM 1303 OD2 ASP A 97 12.956 0.503 -5.462 1.00 21.14 O ATOM 0 H ASP A 97 11.604 0.153 -1.919 1.00 62.04 H new ATOM 0 HA ASP A 97 13.959 -1.405 -2.242 1.00 74.45 H new ATOM 0 HB2 ASP A 97 13.028 1.318 -3.135 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.736 0.950 -3.266 1.00 45.14 H new ATOM 1308 N ASN A 98 14.047 1.079 -0.116 1.00 35.04 N ATOM 1309 CA ASN A 98 14.852 1.909 0.801 1.00 30.41 C ATOM 1310 C ASN A 98 15.823 2.785 0.003 1.00 11.25 C ATOM 1311 O ASN A 98 16.906 3.139 0.474 1.00 72.21 O ATOM 1312 CB ASN A 98 15.632 1.054 1.823 1.00 11.31 C ATOM 1313 CG ASN A 98 14.748 0.369 2.848 1.00 50.22 C ATOM 1314 OD1 ASN A 98 14.351 0.972 3.849 1.00 4.53 O ATOM 1315 ND2 ASN A 98 14.459 -0.897 2.628 1.00 24.22 N ATOM 0 H ASN A 98 13.046 1.267 -0.065 1.00 35.04 H new ATOM 0 HA ASN A 98 14.162 2.542 1.359 1.00 30.41 H new ATOM 0 HB2 ASN A 98 16.205 0.297 1.288 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.350 1.689 2.342 1.00 11.31 H new ATOM 0 HD21 ASN A 98 13.888 -1.414 3.297 1.00 24.22 H new ATOM 0 HD22 ASN A 98 14.806 -1.361 1.788 1.00 24.22 H new ATOM 1322 N ARG A 99 15.399 3.168 -1.194 1.00 42.13 N ATOM 1323 CA ARG A 99 16.182 4.038 -2.069 1.00 44.02 C ATOM 1324 C ARG A 99 15.306 5.191 -2.444 1.00 52.14 C ATOM 1325 O ARG A 99 14.102 5.034 -2.442 1.00 11.41 O ATOM 1326 CB ARG A 99 16.588 3.316 -3.346 1.00 74.13 C ATOM 1327 CG ARG A 99 17.420 2.080 -3.132 1.00 21.34 C ATOM 1328 CD ARG A 99 17.808 1.458 -4.466 1.00 61.45 C ATOM 1329 NE ARG A 99 16.639 0.996 -5.221 1.00 34.35 N ATOM 1330 CZ ARG A 99 16.442 1.229 -6.524 1.00 2.50 C ATOM 1331 NH1 ARG A 99 17.368 1.865 -7.237 1.00 44.24 N ATOM 1332 NH2 ARG A 99 15.322 0.820 -7.113 1.00 34.52 N ATOM 0 H ARG A 99 14.502 2.885 -1.588 1.00 42.13 H new ATOM 0 HA ARG A 99 17.087 4.354 -1.549 1.00 44.02 H new ATOM 0 HB2 ARG A 99 15.687 3.041 -3.894 1.00 74.13 H new ATOM 0 HB3 ARG A 99 17.146 4.008 -3.977 1.00 74.13 H new ATOM 0 HG2 ARG A 99 18.318 2.332 -2.568 1.00 21.34 H new ATOM 0 HG3 ARG A 99 16.862 1.358 -2.536 1.00 21.34 H new ATOM 0 HD2 ARG A 99 18.357 2.189 -5.060 1.00 61.45 H new ATOM 0 HD3 ARG A 99 18.481 0.619 -4.292 1.00 61.45 H new ATOM 0 HE ARG A 99 15.929 0.462 -4.720 1.00 34.35 H new ATOM 0 HH11 ARG A 99 18.231 2.176 -6.791 1.00 44.24 H new ATOM 0 HH12 ARG A 99 17.215 2.041 -8.230 1.00 44.24 H new ATOM 0 HH21 ARG A 99 14.611 0.328 -6.572 1.00 34.52 H new ATOM 0 HH22 ARG A 99 15.174 0.999 -8.106 1.00 34.52 H new ATOM 1346 N GLU A 100 15.889 6.336 -2.759 1.00 51.15 N ATOM 1347 CA GLU A 100 15.099 7.525 -3.062 1.00 32.21 C ATOM 1348 C GLU A 100 14.091 7.256 -4.163 1.00 24.33 C ATOM 1349 O GLU A 100 14.438 6.750 -5.240 1.00 52.10 O ATOM 1350 CB GLU A 100 15.969 8.734 -3.411 1.00 23.43 C ATOM 1351 CG GLU A 100 16.836 9.233 -2.270 1.00 70.34 C ATOM 1352 CD GLU A 100 18.051 8.366 -2.051 1.00 0.12 C ATOM 1353 OE1 GLU A 100 19.024 8.511 -2.814 1.00 53.42 O ATOM 1354 OE2 GLU A 100 18.041 7.520 -1.137 1.00 73.04 O ATOM 0 H GLU A 100 16.899 6.470 -2.812 1.00 51.15 H new ATOM 0 HA GLU A 100 14.555 7.772 -2.150 1.00 32.21 H new ATOM 0 HB2 GLU A 100 16.611 8.473 -4.252 1.00 23.43 H new ATOM 0 HB3 GLU A 100 15.323 9.547 -3.743 1.00 23.43 H new ATOM 0 HG2 GLU A 100 17.154 10.254 -2.479 1.00 70.34 H new ATOM 0 HG3 GLU A 100 16.245 9.264 -1.355 1.00 70.34 H new ATOM 1361 N TRP A 101 12.859 7.595 -3.878 1.00 21.35 N ATOM 1362 CA TRP A 101 11.739 7.317 -4.754 1.00 64.20 C ATOM 1363 C TRP A 101 11.660 8.322 -5.908 1.00 25.11 C ATOM 1364 O TRP A 101 11.918 9.517 -5.729 1.00 43.01 O ATOM 1365 CB TRP A 101 10.432 7.328 -3.929 1.00 42.20 C ATOM 1366 CG TRP A 101 9.193 7.521 -4.755 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.642 8.709 -5.124 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.366 6.511 -5.311 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.528 8.503 -5.880 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.331 7.162 -6.013 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.395 5.125 -5.286 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.337 6.472 -6.682 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.406 4.438 -5.956 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.391 5.113 -6.645 1.00 2.41 C ATOM 0 H TRP A 101 12.598 8.079 -3.019 1.00 21.35 H new ATOM 0 HA TRP A 101 11.882 6.332 -5.198 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.350 6.388 -3.383 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.489 8.124 -3.186 1.00 42.20 H new ATOM 0 HD1 TRP A 101 9.033 9.679 -4.855 1.00 70.51 H new ATOM 0 HE1 TRP A 101 6.938 9.233 -6.281 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.173 4.597 -4.755 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.551 6.990 -7.212 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.414 3.358 -5.950 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.633 4.541 -7.159 1.00 2.41 H new ATOM 1385 N GLU A 102 11.310 7.824 -7.087 1.00 1.21 N ATOM 1386 CA GLU A 102 11.110 8.649 -8.261 1.00 54.12 C ATOM 1387 C GLU A 102 9.794 8.275 -8.950 1.00 24.24 C ATOM 1388 O GLU A 102 9.430 7.091 -9.018 1.00 1.34 O ATOM 1389 CB GLU A 102 12.283 8.466 -9.226 1.00 21.41 C ATOM 1390 CG GLU A 102 13.605 8.974 -8.676 1.00 2.43 C ATOM 1391 CD GLU A 102 14.762 8.757 -9.619 1.00 21.22 C ATOM 1392 OE1 GLU A 102 14.793 9.400 -10.690 1.00 23.34 O ATOM 1393 OE2 GLU A 102 15.666 7.946 -9.290 1.00 14.55 O ATOM 0 H GLU A 102 11.157 6.829 -7.252 1.00 1.21 H new ATOM 0 HA GLU A 102 11.059 9.695 -7.958 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.382 7.408 -9.469 1.00 21.41 H new ATOM 0 HB3 GLU A 102 12.062 8.987 -10.157 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.516 10.038 -8.459 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.815 8.472 -7.731 1.00 2.43 H new ATOM 1400 N PHE A 103 9.098 9.271 -9.480 1.00 51.42 N ATOM 1401 CA PHE A 103 7.818 9.051 -10.138 1.00 64.52 C ATOM 1402 C PHE A 103 8.034 8.750 -11.603 1.00 34.51 C ATOM 1403 O PHE A 103 8.625 9.553 -12.328 1.00 4.30 O ATOM 1404 CB PHE A 103 6.921 10.293 -10.041 1.00 2.43 C ATOM 1405 CG PHE A 103 6.366 10.591 -8.685 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.220 9.965 -8.244 1.00 63.52 C ATOM 1407 CD2 PHE A 103 6.981 11.512 -7.863 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.694 10.249 -7.001 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.464 11.807 -6.617 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.317 11.172 -6.184 1.00 75.34 C ATOM 0 H PHE A 103 9.401 10.245 -9.467 1.00 51.42 H new ATOM 0 HA PHE A 103 7.335 8.212 -9.637 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.493 11.158 -10.377 1.00 2.43 H new ATOM 0 HB3 PHE A 103 6.089 10.172 -10.735 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.728 9.243 -8.879 1.00 63.52 H new ATOM 0 HD2 PHE A 103 7.879 12.009 -8.198 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.796 9.750 -6.667 1.00 54.42 H new ATOM 0 HE2 PHE A 103 6.955 12.531 -5.984 1.00 32.54 H new ATOM 0 HZ PHE A 103 4.908 11.396 -5.210 1.00 75.34 H new ATOM 1420 N GLN A 104 7.569 7.602 -12.034 1.00 33.25 N ATOM 1421 CA GLN A 104 7.654 7.229 -13.424 1.00 40.22 C ATOM 1422 C GLN A 104 6.515 7.875 -14.183 1.00 43.44 C ATOM 1423 O GLN A 104 6.729 8.717 -15.046 1.00 22.10 O ATOM 1424 CB GLN A 104 7.596 5.705 -13.577 1.00 72.32 C ATOM 1425 CG GLN A 104 7.791 5.209 -15.001 1.00 33.24 C ATOM 1426 CD GLN A 104 9.140 5.597 -15.567 1.00 32.32 C ATOM 1427 OE1 GLN A 104 10.143 4.933 -15.321 1.00 61.13 O ATOM 1428 NE2 GLN A 104 9.167 6.660 -16.349 1.00 13.42 N ATOM 0 H GLN A 104 7.125 6.905 -11.436 1.00 33.25 H new ATOM 0 HA GLN A 104 8.605 7.575 -13.830 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.361 5.259 -12.942 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.632 5.352 -13.211 1.00 72.32 H new ATOM 0 HG2 GLN A 104 7.690 4.124 -15.022 1.00 33.24 H new ATOM 0 HG3 GLN A 104 7.003 5.615 -15.635 1.00 33.24 H new ATOM 0 HE21 GLN A 104 8.310 7.184 -16.527 1.00 13.42 H new ATOM 0 HE22 GLN A 104 10.045 6.958 -16.775 1.00 13.42 H new ATOM 1437 N LYS A 105 5.306 7.492 -13.827 1.00 72.13 N ATOM 1438 CA LYS A 105 4.107 7.982 -14.463 1.00 1.34 C ATOM 1439 C LYS A 105 2.944 7.793 -13.510 1.00 65.24 C ATOM 1440 O LYS A 105 2.942 6.845 -12.731 1.00 24.45 O ATOM 1441 CB LYS A 105 3.880 7.218 -15.774 1.00 61.55 C ATOM 1442 CG LYS A 105 2.701 7.693 -16.609 1.00 51.13 C ATOM 1443 CD LYS A 105 2.643 6.949 -17.937 1.00 34.31 C ATOM 1444 CE LYS A 105 2.265 5.483 -17.765 1.00 21.23 C ATOM 1445 NZ LYS A 105 0.823 5.306 -17.521 1.00 42.21 N ATOM 0 H LYS A 105 5.130 6.823 -13.078 1.00 72.13 H new ATOM 0 HA LYS A 105 4.200 9.042 -14.700 1.00 1.34 H new ATOM 0 HB2 LYS A 105 4.784 7.290 -16.378 1.00 61.55 H new ATOM 0 HB3 LYS A 105 3.736 6.163 -15.540 1.00 61.55 H new ATOM 0 HG2 LYS A 105 1.773 7.536 -16.059 1.00 51.13 H new ATOM 0 HG3 LYS A 105 2.787 8.764 -16.791 1.00 51.13 H new ATOM 0 HD2 LYS A 105 1.918 7.434 -18.591 1.00 34.31 H new ATOM 0 HD3 LYS A 105 3.613 7.016 -18.431 1.00 34.31 H new ATOM 0 HE2 LYS A 105 2.552 4.928 -18.658 1.00 21.23 H new ATOM 0 HE3 LYS A 105 2.827 5.060 -16.933 1.00 21.23 H new ATOM 0 HZ1 LYS A 105 0.611 4.294 -17.410 1.00 42.21 H new ATOM 0 HZ2 LYS A 105 0.553 5.813 -16.654 1.00 42.21 H new ATOM 0 HZ3 LYS A 105 0.285 5.686 -18.326 1.00 42.21 H new ATOM 1459 N TYR A 106 1.992 8.693 -13.532 1.00 0.33 N ATOM 1460 CA TYR A 106 0.819 8.559 -12.686 1.00 63.21 C ATOM 1461 C TYR A 106 -0.400 9.112 -13.391 1.00 11.43 C ATOM 1462 O TYR A 106 -0.278 9.957 -14.285 1.00 50.31 O ATOM 1463 CB TYR A 106 1.028 9.240 -11.318 1.00 62.54 C ATOM 1464 CG TYR A 106 1.344 10.716 -11.377 1.00 42.24 C ATOM 1465 CD1 TYR A 106 2.653 11.159 -11.503 1.00 20.21 C ATOM 1466 CD2 TYR A 106 0.333 11.668 -11.302 1.00 14.04 C ATOM 1467 CE1 TYR A 106 2.947 12.503 -11.553 1.00 44.01 C ATOM 1468 CE2 TYR A 106 0.620 13.017 -11.353 1.00 0.31 C ATOM 1469 CZ TYR A 106 1.929 13.428 -11.478 1.00 42.44 C ATOM 1470 OH TYR A 106 2.224 14.774 -11.535 1.00 32.44 O ATOM 0 H TYR A 106 2.001 9.525 -14.122 1.00 0.33 H new ATOM 0 HA TYR A 106 0.657 7.498 -12.495 1.00 63.21 H new ATOM 0 HB2 TYR A 106 0.128 9.101 -10.719 1.00 62.54 H new ATOM 0 HB3 TYR A 106 1.839 8.731 -10.797 1.00 62.54 H new ATOM 0 HD1 TYR A 106 3.454 10.437 -11.563 1.00 20.21 H new ATOM 0 HD2 TYR A 106 -0.693 11.347 -11.202 1.00 14.04 H new ATOM 0 HE1 TYR A 106 3.971 12.831 -11.651 1.00 44.01 H new ATOM 0 HE2 TYR A 106 -0.176 13.745 -11.295 1.00 0.31 H new ATOM 0 HH TYR A 106 1.396 15.293 -11.470 1.00 32.44 H new ATOM 1480 N GLY A 107 -1.566 8.641 -12.994 1.00 73.13 N ATOM 1481 CA GLY A 107 -2.781 9.058 -13.643 1.00 74.52 C ATOM 1482 C GLY A 107 -3.587 10.021 -12.807 1.00 50.34 C ATOM 1483 O GLY A 107 -3.989 9.697 -11.687 1.00 42.21 O ATOM 0 H GLY A 107 -1.692 7.975 -12.231 1.00 73.13 H new ATOM 0 HA2 GLY A 107 -2.536 9.527 -14.596 1.00 74.52 H new ATOM 0 HA3 GLY A 107 -3.388 8.181 -13.866 1.00 74.52 H new ATOM 1487 N HIS A 108 -3.814 11.198 -13.345 1.00 51.33 N ATOM 1488 CA HIS A 108 -4.618 12.218 -12.684 1.00 4.15 C ATOM 1489 C HIS A 108 -6.064 12.144 -13.161 1.00 2.41 C ATOM 1490 O HIS A 108 -6.299 12.251 -14.380 1.00 11.22 O ATOM 1491 CB HIS A 108 -4.024 13.627 -12.896 1.00 2.24 C ATOM 1492 CG HIS A 108 -3.807 14.000 -14.331 1.00 24.33 C ATOM 1493 ND1 HIS A 108 -2.720 13.564 -15.053 1.00 22.32 N ATOM 1494 CD2 HIS A 108 -4.545 14.749 -15.186 1.00 64.33 C ATOM 1495 CE1 HIS A 108 -2.797 14.021 -16.284 1.00 3.42 C ATOM 1496 NE2 HIS A 108 -3.892 14.742 -16.393 1.00 45.14 N ATOM 1497 OXT HIS A 108 -6.967 11.977 -12.319 1.00 2.41 O ATOM 0 H HIS A 108 -3.449 11.482 -14.254 1.00 51.33 H new ATOM 0 HA HIS A 108 -4.604 12.023 -11.612 1.00 4.15 H new ATOM 0 HB2 HIS A 108 -4.689 14.360 -12.440 1.00 2.24 H new ATOM 0 HB3 HIS A 108 -3.072 13.689 -12.370 1.00 2.24 H new ATOM 0 HD2 HIS A 108 -5.472 15.256 -14.960 1.00 64.33 H new ATOM 0 HE1 HIS A 108 -2.082 13.836 -17.072 1.00 3.42 H new ATOM 0 HE2 HIS A 108 -4.205 15.219 -17.238 1.00 45.14 H new TER 1505 HIS A 108 HETATM 1506 ZN ZN A 109 -2.567 3.011 -0.851 1.00 34.14 ZN HETATM 1507 ZN ZN A 110 -6.905 7.545 -1.217 1.00 74.21 ZN HETATM 1508 ZN ZN A 111 11.566 1.754 -5.609 1.00 43.31 ZN