USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 586 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 Set 1.1: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 57 SER OG : rot -84:sc= 0.0261 USER MOD Set 2.1: A 25 ASN : amide:sc= -0.0227 X(o=-0.023,f=-0.47) USER MOD Set 2.2: A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 7 THR OG1 : rot 119:sc= 0.599 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.387 USER MOD Set 4.1: A 6 LYS NZ :NH3+ 166:sc= 1.07 (180deg=0) USER MOD Set 4.2: A 12 THR OG1 : rot 130:sc= 0.921 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -159:sc= 2.18 (180deg=1.62) USER MOD Single : A 2 GLN : amide:sc= -0.117 X(o=-0.12,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -173:sc= 0.716 (180deg=0.612) USER MOD Single : A 14 THR OG1 : rot -67:sc= 0.299 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -153:sc= 0.944 (180deg=-0.282!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.013 X(o=-0.013,f=-0.053) USER MOD Single : A 41 GLN : amide:sc= 1.86 K(o=1.9,f=-3.5!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.093 X(o=-0.093,f=-0.24) USER MOD Single : A 59 TYR OH : rot 143:sc= 0.572 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 94:sc= 0.661 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.150 -6.744 -4.182 1.00 9.67 N ATOM 2 CA MET A 1 11.856 -6.754 -2.815 1.00 10.38 C ATOM 3 C MET A 1 10.478 -7.198 -2.565 1.00 9.62 C ATOM 4 O MET A 1 9.524 -6.831 -3.230 1.00 9.62 O ATOM 5 CB MET A 1 12.078 -5.311 -2.325 1.00 13.77 C ATOM 6 CG MET A 1 11.858 -5.019 -0.840 1.00 16.29 C ATOM 7 SD MET A 1 12.573 -3.438 -0.327 1.00 17.17 S ATOM 8 CE MET A 1 11.171 -2.426 -0.823 1.00 16.11 C ATOM 0 H1 MET A 1 13.181 -6.780 -4.316 1.00 9.67 H new ATOM 0 H2 MET A 1 11.713 -7.571 -4.637 1.00 9.67 H new ATOM 0 H3 MET A 1 11.775 -5.874 -4.611 1.00 9.67 H new ATOM 0 HA MET A 1 12.495 -7.457 -2.280 1.00 10.38 H new ATOM 0 HB2 MET A 1 13.100 -5.027 -2.574 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.417 -4.658 -2.896 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.789 -5.015 -0.629 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.297 -5.821 -0.247 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.381 -1.380 -0.600 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.999 -2.542 -1.893 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.283 -2.742 -0.276 1.00 16.11 H new ATOM 20 N GLN A 2 10.294 -8.050 -1.579 1.00 9.27 N ATOM 21 CA GLN A 2 8.979 -8.412 -1.110 1.00 9.07 C ATOM 22 C GLN A 2 8.408 -7.464 -0.117 1.00 8.72 C ATOM 23 O GLN A 2 9.118 -6.779 0.613 1.00 8.22 O ATOM 24 CB GLN A 2 9.038 -9.867 -0.389 1.00 14.46 C ATOM 25 CG GLN A 2 7.779 -10.639 -0.117 1.00 17.01 C ATOM 26 CD GLN A 2 7.955 -12.054 0.428 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.707 -12.366 1.352 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.309 -13.031 -0.269 1.00 19.49 N ATOM 0 H GLN A 2 11.056 -8.511 -1.081 1.00 9.27 H new ATOM 0 HA GLN A 2 8.344 -8.404 -1.996 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.678 -10.503 -1.001 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.544 -9.731 0.567 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.177 -10.072 0.593 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.208 -10.698 -1.043 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.684 -12.782 -1.036 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.450 -14.011 -0.024 1.00 19.49 H new ATOM 37 N ILE A 3 7.074 -7.304 0.010 1.00 5.87 N ATOM 38 CA ILE A 3 6.378 -6.477 1.041 1.00 5.07 C ATOM 39 C ILE A 3 5.035 -7.119 1.323 1.00 4.01 C ATOM 40 O ILE A 3 4.642 -7.961 0.509 1.00 4.61 O ATOM 41 CB ILE A 3 6.151 -5.009 0.779 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.187 -4.665 -0.445 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.459 -4.353 0.474 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.697 -3.262 -0.366 1.00 10.83 C ATOM 0 H ILE A 3 6.419 -7.762 -0.624 1.00 5.87 H new ATOM 0 HA ILE A 3 7.080 -6.472 1.875 1.00 5.07 H new ATOM 0 HB ILE A 3 5.671 -4.646 1.688 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.720 -4.815 -1.384 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.339 -5.350 -0.447 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.298 -3.292 0.284 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.132 -4.472 1.323 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.902 -4.816 -0.408 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.043 -3.057 -1.213 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.143 -3.122 0.562 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.546 -2.578 -0.389 1.00 10.83 H new ATOM 56 N PHE A 4 4.473 -6.821 2.500 1.00 4.55 N ATOM 57 CA PHE A 4 3.297 -7.605 2.933 1.00 4.68 C ATOM 58 C PHE A 4 2.230 -6.592 3.284 1.00 5.30 C ATOM 59 O PHE A 4 2.556 -5.560 3.870 1.00 5.58 O ATOM 60 CB PHE A 4 3.516 -8.528 4.167 1.00 4.83 C ATOM 61 CG PHE A 4 4.412 -9.623 3.812 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.983 -10.781 3.166 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.778 -9.567 4.195 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.805 -11.921 3.102 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.647 -10.615 4.011 1.00 10.61 C ATOM 66 CZ PHE A 4 6.106 -11.836 3.493 1.00 8.90 C ATOM 0 H PHE A 4 4.784 -6.090 3.140 1.00 4.55 H new ATOM 0 HA PHE A 4 3.040 -8.281 2.118 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.938 -7.954 4.992 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.560 -8.924 4.510 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.005 -10.804 2.708 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.150 -8.661 4.651 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.406 -12.859 2.744 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.697 -10.522 4.248 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.742 -12.705 3.411 1.00 8.90 H new ATOM 76 N VAL A 5 0.998 -6.699 2.880 1.00 4.44 N ATOM 77 CA VAL A 5 -0.026 -5.685 3.085 1.00 3.87 C ATOM 78 C VAL A 5 -1.148 -6.363 3.931 1.00 4.93 C ATOM 79 O VAL A 5 -1.712 -7.359 3.530 1.00 6.84 O ATOM 80 CB VAL A 5 -0.546 -5.026 1.819 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.390 -3.801 2.235 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.625 -4.607 0.892 1.00 9.13 C ATOM 0 H VAL A 5 0.654 -7.519 2.380 1.00 4.44 H new ATOM 0 HA VAL A 5 0.410 -4.836 3.611 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.161 -5.728 1.255 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.777 -3.307 1.344 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.222 -4.127 2.860 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.767 -3.103 2.795 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.227 -4.138 -0.008 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.269 -3.900 1.416 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.204 -5.488 0.616 1.00 9.13 H new ATOM 92 N LYS A 6 -1.486 -5.762 5.059 1.00 6.04 N ATOM 93 CA LYS A 6 -2.628 -6.109 5.885 1.00 6.12 C ATOM 94 C LYS A 6 -3.962 -5.438 5.623 1.00 6.57 C ATOM 95 O LYS A 6 -4.275 -4.313 6.011 1.00 5.76 O ATOM 96 CB LYS A 6 -2.119 -5.764 7.390 1.00 7.45 C ATOM 97 CG LYS A 6 -0.925 -6.575 7.895 1.00 11.12 C ATOM 98 CD LYS A 6 -1.150 -8.098 8.132 1.00 14.54 C ATOM 99 CE LYS A 6 0.249 -8.765 8.377 1.00 18.84 C ATOM 100 NZ LYS A 6 0.136 -10.208 8.583 1.00 20.55 N ATOM 0 H LYS A 6 -0.947 -4.984 5.440 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.883 -7.147 5.672 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.858 -4.706 7.431 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.952 -5.914 8.077 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.111 -6.461 7.179 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.588 -6.133 8.833 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.803 -8.257 8.990 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.641 -8.549 7.270 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.899 -8.570 7.524 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.721 -8.310 9.248 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.077 -10.645 8.505 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.255 -10.394 9.529 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.495 -10.613 7.862 1.00 20.55 H new ATOM 114 N THR A 7 -4.878 -6.147 4.977 1.00 7.41 N ATOM 115 CA THR A 7 -6.239 -5.744 4.616 1.00 7.48 C ATOM 116 C THR A 7 -7.078 -5.444 5.870 1.00 8.75 C ATOM 117 O THR A 7 -6.791 -5.915 6.975 1.00 8.58 O ATOM 118 CB THR A 7 -6.899 -6.756 3.700 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.416 -7.913 4.380 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.929 -7.262 2.653 1.00 9.17 C ATOM 0 H THR A 7 -4.676 -7.097 4.665 1.00 7.41 H new ATOM 0 HA THR A 7 -6.175 -4.816 4.048 1.00 7.48 H new ATOM 0 HB THR A 7 -7.730 -6.210 3.253 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.385 -7.967 4.243 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.431 -7.986 2.011 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.576 -6.426 2.050 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.080 -7.739 3.143 1.00 9.17 H new ATOM 128 N LEU A 8 -8.167 -4.658 5.745 1.00 9.84 N ATOM 129 CA LEU A 8 -9.122 -4.529 6.806 1.00 14.15 C ATOM 130 C LEU A 8 -9.947 -5.735 7.191 1.00 17.37 C ATOM 131 O LEU A 8 -10.417 -5.833 8.277 1.00 17.01 O ATOM 132 CB LEU A 8 -10.013 -3.356 6.450 1.00 16.63 C ATOM 133 CG LEU A 8 -10.927 -2.860 7.616 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.177 -2.530 8.921 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.791 -1.674 7.113 1.00 18.59 C ATOM 0 H LEU A 8 -8.385 -4.113 4.911 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.534 -4.385 7.712 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.387 -2.528 6.118 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.643 -3.637 5.606 1.00 16.63 H new ATOM 0 HG LEU A 8 -11.574 -3.691 7.897 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.889 -2.194 9.675 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.662 -3.421 9.280 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.449 -1.741 8.733 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.432 -1.322 7.921 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.140 -0.863 6.786 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.409 -2.003 6.277 1.00 18.59 H new ATOM 147 N THR A 9 -10.025 -6.731 6.289 1.00 18.33 N ATOM 148 CA THR A 9 -10.680 -7.994 6.615 1.00 19.24 C ATOM 149 C THR A 9 -9.816 -9.068 7.223 1.00 19.48 C ATOM 150 O THR A 9 -10.306 -10.195 7.298 1.00 23.14 O ATOM 151 CB THR A 9 -11.358 -8.429 5.281 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.380 -8.478 4.220 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.491 -7.469 4.799 1.00 19.70 C ATOM 0 H THR A 9 -9.646 -6.680 5.344 1.00 18.33 H new ATOM 0 HA THR A 9 -11.388 -7.841 7.430 1.00 19.24 H new ATOM 0 HB THR A 9 -11.796 -9.404 5.494 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.815 -8.754 3.386 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.911 -7.842 3.865 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.274 -7.421 5.556 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.080 -6.472 4.639 1.00 19.70 H new ATOM 161 N GLY A 10 -8.589 -8.760 7.689 1.00 19.43 N ATOM 162 CA GLY A 10 -7.664 -9.791 8.291 1.00 18.74 C ATOM 163 C GLY A 10 -6.759 -10.592 7.417 1.00 17.62 C ATOM 164 O GLY A 10 -5.980 -11.435 7.905 1.00 19.74 O ATOM 0 H GLY A 10 -8.201 -7.817 7.669 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.037 -9.276 9.019 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.284 -10.496 8.846 1.00 18.74 H new ATOM 168 N LYS A 11 -6.782 -10.351 6.098 1.00 13.56 N ATOM 169 CA LYS A 11 -5.964 -11.108 5.151 1.00 11.91 C ATOM 170 C LYS A 11 -4.649 -10.414 5.033 1.00 10.18 C ATOM 171 O LYS A 11 -4.410 -9.230 5.396 1.00 9.10 O ATOM 172 CB LYS A 11 -6.667 -11.194 3.768 1.00 13.43 C ATOM 173 CG LYS A 11 -8.077 -11.721 3.918 1.00 16.69 C ATOM 174 CD LYS A 11 -8.838 -11.607 2.574 1.00 17.92 C ATOM 175 CE LYS A 11 -8.442 -12.709 1.584 1.00 20.81 C ATOM 176 NZ LYS A 11 -9.041 -12.375 0.280 1.00 21.93 N ATOM 0 H LYS A 11 -7.363 -9.633 5.665 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.821 -12.129 5.505 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -6.689 -10.208 3.304 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.098 -11.846 3.105 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -8.051 -12.761 4.242 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -8.602 -11.159 4.690 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -9.911 -11.659 2.761 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.639 -10.633 2.128 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.357 -12.777 1.501 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -8.796 -13.680 1.930 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.891 -13.162 -0.383 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -10.061 -12.212 0.398 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.594 -11.515 -0.097 1.00 21.93 H new ATOM 190 N THR A 12 -3.639 -11.142 4.480 1.00 9.63 N ATOM 191 CA THR A 12 -2.294 -10.607 4.240 1.00 9.85 C ATOM 192 C THR A 12 -1.995 -10.889 2.757 1.00 11.66 C ATOM 193 O THR A 12 -1.992 -12.068 2.335 1.00 12.33 O ATOM 194 CB THR A 12 -1.206 -11.241 5.108 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.563 -11.057 6.453 1.00 10.91 O ATOM 196 CG2 THR A 12 0.145 -10.625 4.765 1.00 9.63 C ATOM 0 H THR A 12 -3.748 -12.115 4.193 1.00 9.63 H new ATOM 0 HA THR A 12 -2.282 -9.548 4.496 1.00 9.85 H new ATOM 0 HB THR A 12 -1.117 -12.311 4.921 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.506 -11.913 6.927 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.919 -11.078 5.384 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.370 -10.804 3.714 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.113 -9.551 4.951 1.00 9.63 H new ATOM 204 N ILE A 13 -1.839 -9.769 2.026 1.00 10.42 N ATOM 205 CA ILE A 13 -1.432 -9.789 0.591 1.00 11.84 C ATOM 206 C ILE A 13 0.123 -9.728 0.558 1.00 10.55 C ATOM 207 O ILE A 13 0.775 -9.108 1.407 1.00 11.92 O ATOM 208 CB ILE A 13 -2.107 -8.570 -0.134 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.659 -8.694 -0.193 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.601 -8.333 -1.551 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.406 -7.392 -0.398 1.00 16.46 C ATOM 0 H ILE A 13 -1.987 -8.831 2.399 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.754 -10.690 0.070 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.822 -7.718 0.483 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.922 -9.376 -1.002 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -4.006 -9.151 0.734 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.116 -7.475 -1.982 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.529 -8.138 -1.527 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -1.796 -9.216 -2.159 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.478 -7.588 -0.424 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.182 -6.711 0.423 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.096 -6.939 -1.340 1.00 16.46 H new ATOM 223 N THR A 14 0.799 -10.405 -0.437 1.00 9.39 N ATOM 224 CA THR A 14 2.251 -10.500 -0.600 1.00 9.63 C ATOM 225 C THR A 14 2.532 -9.900 -2.004 1.00 11.20 C ATOM 226 O THR A 14 1.915 -10.334 -2.981 1.00 11.63 O ATOM 227 CB THR A 14 2.727 -11.988 -0.639 1.00 10.38 C ATOM 228 OG1 THR A 14 2.522 -12.650 0.593 1.00 16.30 O ATOM 229 CG2 THR A 14 4.221 -11.968 -0.811 1.00 11.66 C ATOM 0 H THR A 14 0.299 -10.913 -1.166 1.00 9.39 H new ATOM 0 HA THR A 14 2.760 -9.997 0.222 1.00 9.63 H new ATOM 0 HB THR A 14 2.175 -12.492 -1.432 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.112 -12.264 1.274 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.597 -12.990 -0.843 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.473 -11.459 -1.741 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.677 -11.440 0.027 1.00 11.66 H new ATOM 237 N LEU A 15 3.539 -8.956 -2.124 1.00 8.29 N ATOM 238 CA LEU A 15 3.819 -8.279 -3.444 1.00 9.03 C ATOM 239 C LEU A 15 5.303 -8.298 -3.751 1.00 8.59 C ATOM 240 O LEU A 15 6.152 -8.468 -2.819 1.00 7.79 O ATOM 241 CB LEU A 15 3.387 -6.801 -3.369 1.00 11.08 C ATOM 242 CG LEU A 15 1.812 -6.605 -3.355 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.353 -5.163 -3.078 1.00 15.88 C ATOM 244 CD2 LEU A 15 1.269 -7.247 -4.687 1.00 15.27 C ATOM 0 H LEU A 15 4.143 -8.660 -1.357 1.00 8.29 H new ATOM 0 HA LEU A 15 3.268 -8.813 -4.218 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.810 -6.352 -2.470 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.805 -6.264 -4.221 1.00 11.08 H new ATOM 0 HG LEU A 15 1.370 -7.119 -2.502 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.264 -5.120 -3.087 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.721 -4.845 -2.103 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.748 -4.501 -3.848 1.00 15.88 H new ATOM 0 HD21 LEU A 15 0.185 -7.139 -4.728 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.716 -6.742 -5.543 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.529 -8.305 -4.713 1.00 15.27 H new ATOM 256 N GLU A 16 5.662 -8.134 -5.003 1.00 11.04 N ATOM 257 CA GLU A 16 7.018 -8.024 -5.376 1.00 11.50 C ATOM 258 C GLU A 16 7.135 -6.582 -5.925 1.00 10.13 C ATOM 259 O GLU A 16 6.448 -6.194 -6.847 1.00 9.83 O ATOM 260 CB GLU A 16 7.370 -9.007 -6.493 1.00 17.22 C ATOM 261 CG GLU A 16 8.769 -9.005 -7.044 1.00 23.33 C ATOM 262 CD GLU A 16 9.781 -9.320 -5.935 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.539 -10.294 -5.163 1.00 28.90 O ATOM 264 OE2 GLU A 16 10.866 -8.633 -5.913 1.00 28.86 O ATOM 0 H GLU A 16 5.005 -8.075 -5.781 1.00 11.04 H new ATOM 0 HA GLU A 16 7.685 -8.239 -4.541 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.161 -10.012 -6.127 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.688 -8.822 -7.323 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.853 -9.742 -7.842 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.992 -8.033 -7.483 1.00 23.33 H new ATOM 271 N VAL A 17 8.099 -5.783 -5.379 1.00 8.99 N ATOM 272 CA VAL A 17 8.236 -4.396 -5.767 1.00 8.85 C ATOM 273 C VAL A 17 9.738 -4.065 -5.843 1.00 8.04 C ATOM 274 O VAL A 17 10.569 -4.818 -5.330 1.00 8.99 O ATOM 275 CB VAL A 17 7.546 -3.473 -4.769 1.00 9.78 C ATOM 276 CG1 VAL A 17 6.033 -3.304 -5.053 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.752 -3.937 -3.252 1.00 10.54 C ATOM 0 H VAL A 17 8.772 -6.096 -4.679 1.00 8.99 H new ATOM 0 HA VAL A 17 7.761 -4.243 -6.736 1.00 8.85 H new ATOM 0 HB VAL A 17 8.032 -2.507 -4.904 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.596 -2.637 -4.310 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.895 -2.881 -6.048 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.542 -4.276 -5.001 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.239 -3.243 -2.586 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.342 -4.938 -3.119 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.816 -3.947 -3.016 1.00 10.54 H new ATOM 287 N GLU A 18 10.137 -2.917 -6.507 1.00 7.29 N ATOM 288 CA GLU A 18 11.406 -2.343 -6.279 1.00 7.08 C ATOM 289 C GLU A 18 11.199 -1.162 -5.276 1.00 6.45 C ATOM 290 O GLU A 18 10.128 -0.633 -5.068 1.00 5.28 O ATOM 291 CB GLU A 18 12.147 -1.906 -7.601 1.00 10.28 C ATOM 292 CG GLU A 18 11.450 -0.854 -8.486 1.00 12.65 C ATOM 293 CD GLU A 18 12.059 -0.736 -9.883 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.110 -1.383 -10.187 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.623 0.241 -10.569 1.00 18.17 O ATOM 0 H GLU A 18 9.562 -2.419 -7.187 1.00 7.29 H new ATOM 0 HA GLU A 18 12.076 -3.089 -5.852 1.00 7.08 H new ATOM 0 HB2 GLU A 18 13.128 -1.519 -7.326 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.314 -2.798 -8.205 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.394 -1.110 -8.578 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.501 0.116 -7.992 1.00 12.65 H new ATOM 302 N PRO A 19 12.284 -0.699 -4.663 1.00 7.24 N ATOM 303 CA PRO A 19 12.251 0.475 -3.768 1.00 7.07 C ATOM 304 C PRO A 19 11.823 1.795 -4.463 1.00 6.65 C ATOM 305 O PRO A 19 11.460 2.780 -3.796 1.00 6.37 O ATOM 306 CB PRO A 19 13.666 0.562 -3.224 1.00 7.61 C ATOM 307 CG PRO A 19 14.144 -0.862 -3.082 1.00 8.16 C ATOM 308 CD PRO A 19 13.406 -1.579 -4.214 1.00 7.49 C ATOM 0 HA PRO A 19 11.495 0.349 -2.993 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.310 1.124 -3.900 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.684 1.077 -2.264 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.226 -0.939 -3.191 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.892 -1.278 -2.107 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.085 -1.784 -5.042 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.023 -2.540 -3.871 1.00 7.49 H new ATOM 316 N SER A 20 11.880 1.894 -5.821 1.00 6.80 N ATOM 317 CA SER A 20 11.603 3.073 -6.698 1.00 6.28 C ATOM 318 C SER A 20 10.173 3.164 -6.982 1.00 8.45 C ATOM 319 O SER A 20 9.710 4.161 -7.484 1.00 7.26 O ATOM 320 CB SER A 20 12.403 3.050 -8.076 1.00 8.57 C ATOM 321 OG SER A 20 13.762 2.931 -7.707 1.00 11.13 O ATOM 0 H SER A 20 12.143 1.082 -6.380 1.00 6.80 H new ATOM 0 HA SER A 20 11.946 3.945 -6.141 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.089 2.214 -8.701 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.228 3.960 -8.650 1.00 8.57 H new ATOM 0 HG SER A 20 14.319 2.909 -8.513 1.00 11.13 H new ATOM 327 N ASP A 21 9.445 2.076 -6.758 1.00 7.50 N ATOM 328 CA ASP A 21 8.037 1.982 -7.048 1.00 7.70 C ATOM 329 C ASP A 21 7.245 2.897 -6.219 1.00 7.08 C ATOM 330 O ASP A 21 7.509 3.066 -5.032 1.00 8.11 O ATOM 331 CB ASP A 21 7.557 0.544 -6.768 1.00 11.00 C ATOM 332 CG ASP A 21 7.817 -0.392 -7.898 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.913 0.054 -9.049 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.957 -1.620 -7.699 1.00 14.36 O ATOM 0 H ASP A 21 9.835 1.221 -6.361 1.00 7.50 H new ATOM 0 HA ASP A 21 7.898 2.251 -8.095 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.054 0.170 -5.873 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.488 0.559 -6.556 1.00 11.00 H new ATOM 339 N THR A 22 6.194 3.495 -6.830 1.00 5.37 N ATOM 340 CA THR A 22 5.364 4.555 -6.247 1.00 6.01 C ATOM 341 C THR A 22 4.202 3.851 -5.611 1.00 8.01 C ATOM 342 O THR A 22 3.844 2.734 -5.922 1.00 8.11 O ATOM 343 CB THR A 22 4.772 5.599 -7.199 1.00 8.92 C ATOM 344 OG1 THR A 22 4.019 5.016 -8.252 1.00 10.22 O ATOM 345 CG2 THR A 22 5.890 6.376 -7.891 1.00 9.65 C ATOM 0 H THR A 22 5.898 3.238 -7.772 1.00 5.37 H new ATOM 0 HA THR A 22 6.023 5.120 -5.588 1.00 6.01 H new ATOM 0 HB THR A 22 4.136 6.230 -6.579 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.662 5.723 -8.829 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.456 7.115 -8.565 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.499 6.882 -7.142 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.513 5.687 -8.461 1.00 9.65 H new ATOM 353 N ILE A 23 3.474 4.487 -4.627 1.00 8.32 N ATOM 354 CA ILE A 23 2.387 3.882 -3.883 1.00 9.92 C ATOM 355 C ILE A 23 1.152 3.636 -4.739 1.00 10.01 C ATOM 356 O ILE A 23 0.393 2.672 -4.574 1.00 8.71 O ATOM 357 CB ILE A 23 2.192 4.643 -2.585 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.539 4.956 -1.843 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.156 3.984 -1.676 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.426 3.785 -1.360 1.00 12.30 C ATOM 0 H ILE A 23 3.657 5.451 -4.350 1.00 8.32 H new ATOM 0 HA ILE A 23 2.642 2.864 -3.587 1.00 9.92 H new ATOM 0 HB ILE A 23 1.783 5.614 -2.866 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.144 5.573 -2.508 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.299 5.566 -0.972 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.053 4.566 -0.760 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.196 3.942 -2.190 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.480 2.973 -1.429 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.315 4.181 -0.869 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.866 3.171 -0.655 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.723 3.177 -2.215 1.00 12.30 H new ATOM 372 N GLU A 24 1.027 4.460 -5.768 1.00 9.54 N ATOM 373 CA GLU A 24 0.006 4.336 -6.803 1.00 11.81 C ATOM 374 C GLU A 24 0.133 2.948 -7.466 1.00 11.14 C ATOM 375 O GLU A 24 -0.855 2.227 -7.715 1.00 10.62 O ATOM 376 CB GLU A 24 0.169 5.575 -7.697 1.00 19.24 C ATOM 377 CG GLU A 24 -0.973 5.719 -8.779 1.00 27.76 C ATOM 378 CD GLU A 24 -0.798 6.876 -9.722 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.255 6.903 -10.386 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.654 7.767 -9.790 1.00 34.80 O ATOM 0 H GLU A 24 1.649 5.256 -5.912 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.026 4.345 -6.452 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.181 6.467 -7.071 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.134 5.526 -8.202 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.023 4.798 -9.360 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.929 5.826 -8.267 1.00 27.76 H new ATOM 387 N ASN A 25 1.420 2.519 -7.742 1.00 9.43 N ATOM 388 CA ASN A 25 1.681 1.165 -8.335 1.00 10.96 C ATOM 389 C ASN A 25 1.415 0.019 -7.362 1.00 9.68 C ATOM 390 O ASN A 25 1.069 -1.106 -7.757 1.00 9.33 O ATOM 391 CB ASN A 25 3.045 1.230 -9.023 1.00 16.78 C ATOM 392 CG ASN A 25 3.277 0.060 -9.972 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.507 -1.057 -9.606 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.373 0.453 -11.280 1.00 24.70 N ATOM 0 H ASN A 25 2.258 3.074 -7.568 1.00 9.43 H new ATOM 0 HA ASN A 25 0.958 0.907 -9.109 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.124 2.165 -9.578 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.830 1.241 -8.266 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.652 -0.219 -11.995 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.166 1.418 -11.539 1.00 24.70 H new ATOM 401 N VAL A 26 1.582 0.295 -6.078 1.00 6.52 N ATOM 402 CA VAL A 26 1.332 -0.638 -4.998 1.00 5.53 C ATOM 403 C VAL A 26 -0.227 -0.833 -4.709 1.00 4.42 C ATOM 404 O VAL A 26 -0.754 -1.921 -4.667 1.00 3.40 O ATOM 405 CB VAL A 26 2.041 -0.340 -3.723 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.885 -1.568 -2.788 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.524 -0.177 -3.965 1.00 8.12 C ATOM 0 H VAL A 26 1.906 1.205 -5.752 1.00 6.52 H new ATOM 0 HA VAL A 26 1.754 -1.570 -5.375 1.00 5.53 H new ATOM 0 HB VAL A 26 1.624 0.572 -3.296 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.397 -1.375 -1.845 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.827 -1.748 -2.597 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.322 -2.446 -3.264 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.025 0.040 -3.022 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.927 -1.098 -4.386 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.691 0.644 -4.662 1.00 8.12 H new ATOM 417 N LYS A 27 -1.053 0.259 -4.735 1.00 2.64 N ATOM 418 CA LYS A 27 -2.484 0.172 -4.718 1.00 4.14 C ATOM 419 C LYS A 27 -3.169 -0.575 -5.887 1.00 5.58 C ATOM 420 O LYS A 27 -4.133 -1.290 -5.699 1.00 4.11 O ATOM 421 CB LYS A 27 -3.095 1.631 -4.648 1.00 3.97 C ATOM 422 CG LYS A 27 -2.882 2.284 -3.290 1.00 7.45 C ATOM 423 CD LYS A 27 -3.329 3.726 -3.385 1.00 9.02 C ATOM 424 CE LYS A 27 -3.177 4.594 -2.161 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.726 5.994 -2.316 1.00 15.47 N ATOM 0 H LYS A 27 -0.705 1.217 -4.769 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.690 -0.436 -3.837 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.640 2.250 -5.421 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.163 1.586 -4.863 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.451 1.759 -2.522 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.832 2.229 -3.002 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.775 4.195 -4.198 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.381 3.732 -3.671 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.679 4.111 -1.323 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.119 4.658 -1.905 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.215 6.640 -1.680 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.603 6.308 -3.300 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.738 5.999 -2.075 1.00 15.47 H new ATOM 439 N ALA A 28 -2.594 -0.372 -7.041 1.00 6.61 N ATOM 440 CA ALA A 28 -2.972 -1.072 -8.290 1.00 7.74 C ATOM 441 C ALA A 28 -2.800 -2.610 -8.181 1.00 9.17 C ATOM 442 O ALA A 28 -3.721 -3.362 -8.522 1.00 11.45 O ATOM 443 CB ALA A 28 -2.087 -0.437 -9.436 1.00 7.68 C ATOM 0 H ALA A 28 -1.831 0.294 -7.167 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.032 -0.938 -8.506 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.323 -0.916 -10.386 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.295 0.631 -9.507 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.032 -0.587 -9.206 1.00 7.68 H new ATOM 449 N LYS A 29 -1.656 -3.088 -7.626 1.00 8.96 N ATOM 450 CA LYS A 29 -1.472 -4.530 -7.395 1.00 7.90 C ATOM 451 C LYS A 29 -2.421 -5.102 -6.393 1.00 6.92 C ATOM 452 O LYS A 29 -2.907 -6.188 -6.491 1.00 6.87 O ATOM 453 CB LYS A 29 -0.031 -4.939 -7.016 1.00 10.28 C ATOM 454 CG LYS A 29 1.090 -4.472 -7.984 1.00 14.94 C ATOM 455 CD LYS A 29 2.511 -4.941 -7.523 1.00 19.69 C ATOM 456 CE LYS A 29 3.670 -4.071 -7.928 1.00 22.63 C ATOM 457 NZ LYS A 29 4.022 -4.302 -9.361 1.00 24.98 N ATOM 0 H LYS A 29 -0.869 -2.506 -7.339 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.694 -4.958 -8.373 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.187 -4.545 -6.023 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.009 -6.026 -6.944 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.889 -4.860 -8.983 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.075 -3.384 -8.055 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.508 -5.021 -6.436 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.683 -5.943 -7.915 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.416 -3.022 -7.774 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.532 -4.286 -7.296 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.824 -3.694 -9.624 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.284 -5.299 -9.498 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.203 -4.074 -9.961 1.00 24.98 H new ATOM 471 N ILE A 30 -2.840 -4.381 -5.295 1.00 4.57 N ATOM 472 CA ILE A 30 -3.921 -4.718 -4.343 1.00 5.58 C ATOM 473 C ILE A 30 -5.248 -4.932 -4.999 1.00 7.26 C ATOM 474 O ILE A 30 -5.948 -5.928 -4.698 1.00 9.46 O ATOM 475 CB ILE A 30 -3.935 -3.806 -3.160 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.576 -3.929 -2.360 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.184 -3.793 -2.285 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.254 -2.713 -1.366 1.00 2.00 C ATOM 0 H ILE A 30 -2.393 -3.497 -5.052 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.687 -5.700 -3.933 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.008 -2.804 -3.584 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.596 -4.853 -1.783 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.759 -4.018 -3.076 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.048 -3.085 -1.467 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.045 -3.495 -2.884 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.353 -4.790 -1.877 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.302 -2.894 -0.867 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.195 -1.785 -1.934 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.045 -2.633 -0.621 1.00 2.00 H new ATOM 490 N GLN A 31 -5.699 -4.011 -5.924 1.00 7.06 N ATOM 491 CA GLN A 31 -6.896 -4.238 -6.690 1.00 8.67 C ATOM 492 C GLN A 31 -6.793 -5.526 -7.487 1.00 10.90 C ATOM 493 O GLN A 31 -7.824 -6.254 -7.529 1.00 9.63 O ATOM 494 CB GLN A 31 -7.052 -3.028 -7.611 1.00 9.12 C ATOM 495 CG GLN A 31 -8.255 -3.102 -8.614 1.00 10.76 C ATOM 496 CD GLN A 31 -8.370 -1.829 -9.430 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.339 -1.074 -9.357 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.320 -1.648 -10.255 1.00 14.76 N ATOM 0 H GLN A 31 -5.230 -3.128 -6.126 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.765 -4.348 -6.041 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -7.167 -2.136 -6.996 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.131 -2.905 -8.181 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.123 -3.954 -9.281 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.181 -3.269 -8.063 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.552 -2.319 -10.258 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.293 -0.840 -10.876 1.00 14.76 H new ATOM 507 N ASP A 32 -5.687 -5.834 -8.140 1.00 10.93 N ATOM 508 CA ASP A 32 -5.559 -7.124 -8.787 1.00 14.01 C ATOM 509 C ASP A 32 -5.661 -8.378 -7.894 1.00 14.04 C ATOM 510 O ASP A 32 -6.112 -9.456 -8.284 1.00 13.39 O ATOM 511 CB ASP A 32 -4.278 -7.360 -9.592 1.00 18.01 C ATOM 512 CG ASP A 32 -3.993 -6.252 -10.627 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.915 -5.998 -11.416 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.845 -5.667 -10.599 1.00 25.17 O ATOM 0 H ASP A 32 -4.878 -5.220 -8.235 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.435 -7.026 -9.428 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.434 -7.432 -8.906 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -4.352 -8.318 -10.107 1.00 18.01 H new ATOM 519 N LYS A 33 -5.062 -8.300 -6.653 1.00 14.22 N ATOM 520 CA LYS A 33 -5.087 -9.400 -5.689 1.00 14.00 C ATOM 521 C LYS A 33 -6.423 -9.549 -4.972 1.00 12.37 C ATOM 522 O LYS A 33 -6.813 -10.645 -4.541 1.00 12.17 O ATOM 523 CB LYS A 33 -3.991 -9.172 -4.661 1.00 18.62 C ATOM 524 CG LYS A 33 -2.605 -9.234 -5.235 1.00 24.00 C ATOM 525 CD LYS A 33 -2.057 -10.686 -5.470 1.00 27.61 C ATOM 526 CE LYS A 33 -0.636 -10.645 -5.972 1.00 27.64 C ATOM 527 NZ LYS A 33 0.012 -11.935 -5.959 1.00 30.06 N ATOM 0 H LYS A 33 -4.563 -7.474 -6.323 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.928 -10.322 -6.248 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.139 -8.198 -4.195 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.083 -9.920 -3.873 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.595 -8.699 -6.184 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.925 -8.708 -4.565 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.103 -11.252 -4.540 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.688 -11.206 -6.191 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.629 -10.253 -6.989 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.061 -9.951 -5.358 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.984 -11.839 -6.315 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.034 -12.302 -4.986 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.515 -12.594 -6.566 1.00 30.06 H new ATOM 541 N GLU A 34 -7.117 -8.425 -4.778 1.00 10.11 N ATOM 542 CA GLU A 34 -8.062 -8.465 -3.675 1.00 10.07 C ATOM 543 C GLU A 34 -9.336 -7.609 -4.121 1.00 9.32 C ATOM 544 O GLU A 34 -10.450 -7.870 -3.647 1.00 11.61 O ATOM 545 CB GLU A 34 -7.519 -7.709 -2.472 1.00 14.77 C ATOM 546 CG GLU A 34 -8.519 -7.616 -1.272 1.00 18.75 C ATOM 547 CD GLU A 34 -8.802 -8.998 -0.698 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.812 -9.790 -0.502 1.00 25.19 O ATOM 549 OE2 GLU A 34 -10.012 -9.391 -0.509 1.00 21.95 O ATOM 0 H GLU A 34 -7.054 -7.559 -5.313 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.269 -9.507 -3.432 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.605 -8.196 -2.132 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -7.246 -6.701 -2.783 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -8.105 -6.972 -0.496 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -9.450 -7.157 -1.603 1.00 18.75 H new ATOM 556 N GLY A 35 -9.303 -6.604 -4.980 1.00 7.22 N ATOM 557 CA GLY A 35 -10.457 -6.074 -5.589 1.00 6.29 C ATOM 558 C GLY A 35 -10.955 -4.803 -4.960 1.00 6.93 C ATOM 559 O GLY A 35 -12.055 -4.323 -5.239 1.00 7.41 O ATOM 0 H GLY A 35 -8.440 -6.140 -5.264 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.246 -5.887 -6.642 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.250 -6.821 -5.551 1.00 6.29 H new ATOM 563 N ILE A 36 -10.170 -4.109 -4.041 1.00 5.86 N ATOM 564 CA ILE A 36 -10.416 -2.784 -3.500 1.00 6.07 C ATOM 565 C ILE A 36 -10.040 -1.665 -4.494 1.00 6.36 C ATOM 566 O ILE A 36 -8.820 -1.600 -4.863 1.00 6.18 O ATOM 567 CB ILE A 36 -9.700 -2.573 -2.105 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.162 -3.645 -1.082 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.974 -1.164 -1.488 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.166 -3.848 0.004 1.00 9.49 C ATOM 0 H ILE A 36 -9.314 -4.518 -3.665 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.491 -2.717 -3.332 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.632 -2.663 -2.304 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.115 -3.344 -0.647 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.332 -4.590 -1.599 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.457 -1.079 -0.532 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.611 -0.393 -2.167 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.045 -1.037 -1.334 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.532 -4.607 0.696 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.220 -4.176 -0.427 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.016 -2.911 0.540 1.00 9.49 H new ATOM 582 N PRO A 37 -10.903 -0.784 -4.994 1.00 8.65 N ATOM 583 CA PRO A 37 -10.512 0.325 -5.773 1.00 9.18 C ATOM 584 C PRO A 37 -9.373 1.161 -5.194 1.00 9.85 C ATOM 585 O PRO A 37 -9.569 1.588 -4.048 1.00 8.51 O ATOM 586 CB PRO A 37 -11.865 1.148 -5.825 1.00 11.42 C ATOM 587 CG PRO A 37 -12.886 0.073 -5.912 1.00 9.27 C ATOM 588 CD PRO A 37 -12.365 -0.993 -4.917 1.00 8.33 C ATOM 0 HA PRO A 37 -10.099 0.024 -6.736 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.000 1.766 -4.937 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.902 1.815 -6.686 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.876 0.434 -5.633 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.966 -0.325 -6.923 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.749 -0.835 -3.909 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.650 -2.003 -5.212 1.00 8.33 H new ATOM 596 N PRO A 38 -8.287 1.560 -5.857 1.00 8.71 N ATOM 597 CA PRO A 38 -7.270 2.502 -5.424 1.00 9.08 C ATOM 598 C PRO A 38 -7.825 3.647 -4.569 1.00 9.28 C ATOM 599 O PRO A 38 -7.182 3.939 -3.573 1.00 6.50 O ATOM 600 CB PRO A 38 -6.643 3.086 -6.690 1.00 10.31 C ATOM 601 CG PRO A 38 -6.709 1.900 -7.640 1.00 10.81 C ATOM 602 CD PRO A 38 -8.012 1.154 -7.221 1.00 12.00 C ATOM 0 HA PRO A 38 -6.552 1.973 -4.798 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -7.201 3.943 -7.066 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.619 3.421 -6.523 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.751 2.223 -8.680 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.833 1.260 -7.541 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.840 1.416 -7.880 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.881 0.074 -7.287 1.00 12.00 H new ATOM 610 N ASP A 39 -8.916 4.268 -4.996 1.00 11.20 N ATOM 611 CA ASP A 39 -9.533 5.427 -4.317 1.00 14.96 C ATOM 612 C ASP A 39 -10.271 5.026 -2.998 1.00 13.99 C ATOM 613 O ASP A 39 -10.590 5.877 -2.156 1.00 13.75 O ATOM 614 CB ASP A 39 -10.668 5.988 -5.177 1.00 24.16 C ATOM 615 CG ASP A 39 -10.036 6.363 -6.510 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.326 7.416 -6.554 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.278 5.618 -7.484 1.00 35.55 O ATOM 0 H ASP A 39 -9.415 3.984 -5.839 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.713 6.121 -4.134 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.457 5.248 -5.313 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.124 6.857 -4.703 1.00 24.16 H new ATOM 622 N GLN A 40 -10.493 3.714 -2.780 1.00 11.60 N ATOM 623 CA GLN A 40 -10.903 3.157 -1.529 1.00 10.76 C ATOM 624 C GLN A 40 -9.740 2.507 -0.722 1.00 8.01 C ATOM 625 O GLN A 40 -9.916 1.764 0.296 1.00 8.96 O ATOM 626 CB GLN A 40 -12.083 2.122 -1.787 1.00 11.14 C ATOM 627 CG GLN A 40 -13.286 2.649 -2.558 1.00 14.85 C ATOM 628 CD GLN A 40 -14.540 1.752 -2.903 1.00 16.11 C ATOM 629 OE1 GLN A 40 -15.203 1.963 -3.925 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.790 0.721 -2.011 1.00 18.16 N ATOM 0 H GLN A 40 -10.381 3.012 -3.511 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.255 3.976 -0.902 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.677 1.268 -2.329 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.430 1.752 -0.822 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.662 3.506 -1.999 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.905 3.028 -3.506 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.201 0.606 -1.186 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.563 0.077 -2.179 1.00 18.16 H new ATOM 639 N GLN A 41 -8.447 2.779 -1.074 1.00 6.52 N ATOM 640 CA GLN A 41 -7.310 2.338 -0.270 1.00 3.87 C ATOM 641 C GLN A 41 -6.539 3.559 0.220 1.00 4.79 C ATOM 642 O GLN A 41 -6.187 4.422 -0.566 1.00 6.34 O ATOM 643 CB GLN A 41 -6.361 1.439 -1.079 1.00 4.20 C ATOM 644 CG GLN A 41 -7.015 0.266 -1.820 1.00 3.20 C ATOM 645 CD GLN A 41 -5.928 -0.298 -2.830 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.750 -0.386 -2.432 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.346 -0.683 -4.088 1.00 7.13 N ATOM 0 H GLN A 41 -8.188 3.302 -1.911 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.694 1.761 0.571 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.840 2.059 -1.809 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.606 1.040 -0.402 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.330 -0.507 -1.119 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.906 0.594 -2.354 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.326 -0.585 -4.352 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.675 -1.066 -4.754 1.00 7.13 H new ATOM 656 N ARG A 42 -6.305 3.610 1.523 1.00 5.73 N ATOM 657 CA ARG A 42 -5.226 4.317 2.168 1.00 6.97 C ATOM 658 C ARG A 42 -4.282 3.251 2.621 1.00 7.15 C ATOM 659 O ARG A 42 -4.691 2.308 3.334 1.00 7.33 O ATOM 660 CB ARG A 42 -5.717 5.323 3.203 1.00 13.23 C ATOM 661 CG ARG A 42 -4.535 5.966 3.950 1.00 21.27 C ATOM 662 CD ARG A 42 -5.102 7.174 4.760 1.00 26.14 C ATOM 663 NE ARG A 42 -5.276 8.387 3.879 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.478 8.875 3.498 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.646 8.410 3.987 1.00 35.30 N ATOM 666 NH2 ARG A 42 -6.510 9.764 2.513 1.00 36.39 N ATOM 0 H ARG A 42 -6.904 3.127 2.192 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.683 4.991 1.505 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.306 6.097 2.712 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.375 4.826 3.916 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.063 5.244 4.616 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -3.771 6.299 3.247 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.060 6.901 5.202 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -4.428 7.412 5.583 1.00 26.14 H new ATOM 0 HE ARG A 42 -4.438 8.867 3.552 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.647 7.657 4.676 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.528 8.811 3.668 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -5.643 10.061 2.066 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -7.402 10.150 2.203 1.00 36.39 H new ATOM 680 N LEU A 43 -2.980 3.474 2.313 1.00 4.65 N ATOM 681 CA LEU A 43 -1.918 2.588 2.715 1.00 3.51 C ATOM 682 C LEU A 43 -1.079 3.300 3.750 1.00 5.56 C ATOM 683 O LEU A 43 -0.847 4.503 3.696 1.00 4.19 O ATOM 684 CB LEU A 43 -0.998 2.263 1.506 1.00 3.74 C ATOM 685 CG LEU A 43 -1.553 1.301 0.428 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.527 0.898 -0.639 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.204 0.048 1.087 1.00 6.41 C ATOM 0 H LEU A 43 -2.662 4.281 1.777 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.349 1.666 3.106 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.739 3.202 1.018 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.072 1.838 1.892 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.320 1.862 -0.106 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.994 0.224 -1.357 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.171 1.789 -1.157 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.315 0.395 -0.163 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.587 -0.614 0.310 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.457 -0.481 1.679 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.024 0.361 1.733 1.00 6.41 H new ATOM 699 N ILE A 44 -0.733 2.500 4.836 1.00 4.58 N ATOM 700 CA ILE A 44 -0.107 2.984 6.067 1.00 5.55 C ATOM 701 C ILE A 44 1.151 2.213 6.251 1.00 5.46 C ATOM 702 O ILE A 44 1.135 0.980 6.149 1.00 6.04 O ATOM 703 CB ILE A 44 -1.089 3.002 7.223 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.121 4.186 7.093 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.367 3.165 8.584 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.211 4.255 8.245 1.00 13.90 C ATOM 0 H ILE A 44 -0.898 1.494 4.845 1.00 4.58 H new ATOM 0 HA ILE A 44 0.180 4.034 6.011 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.609 2.045 7.185 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.571 5.127 7.077 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.632 4.099 6.134 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.103 3.174 9.388 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.322 2.334 8.732 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.189 4.103 8.591 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.874 5.102 8.068 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.793 3.333 8.251 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.715 4.378 9.208 1.00 13.90 H new ATOM 718 N PHE A 45 2.233 2.841 6.665 1.00 6.75 N ATOM 719 CA PHE A 45 3.345 2.152 7.191 1.00 4.70 C ATOM 720 C PHE A 45 3.734 2.646 8.588 1.00 6.34 C ATOM 721 O PHE A 45 4.061 3.803 8.727 1.00 5.45 O ATOM 722 CB PHE A 45 4.565 2.347 6.251 1.00 5.51 C ATOM 723 CG PHE A 45 5.801 1.575 6.745 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.846 0.211 6.988 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.006 2.307 6.898 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.995 -0.387 7.459 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.191 1.697 7.401 1.00 6.64 C ATOM 728 CZ PHE A 45 8.136 0.338 7.679 1.00 6.84 C ATOM 0 H PHE A 45 2.345 3.854 6.636 1.00 6.75 H new ATOM 0 HA PHE A 45 3.063 1.102 7.266 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.306 2.013 5.246 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.804 3.408 6.182 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.968 -0.392 6.806 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.026 3.352 6.627 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.996 -1.448 7.659 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.094 2.268 7.559 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.010 -0.157 8.076 1.00 6.84 H new ATOM 738 N ALA A 46 3.625 1.837 9.663 1.00 6.53 N ATOM 739 CA ALA A 46 4.151 2.121 11.024 1.00 7.15 C ATOM 740 C ALA A 46 3.519 3.396 11.590 1.00 9.00 C ATOM 741 O ALA A 46 4.167 4.360 12.067 1.00 11.15 O ATOM 742 CB ALA A 46 5.679 2.041 11.184 1.00 8.99 C ATOM 0 H ALA A 46 3.152 0.935 9.610 1.00 6.53 H new ATOM 0 HA ALA A 46 3.830 1.287 11.649 1.00 7.15 H new ATOM 0 HB1 ALA A 46 5.949 2.266 12.216 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.019 1.037 10.931 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.153 2.763 10.519 1.00 8.99 H new ATOM 748 N GLY A 47 2.176 3.465 11.517 1.00 9.35 N ATOM 749 CA GLY A 47 1.426 4.618 12.054 1.00 11.68 C ATOM 750 C GLY A 47 1.388 5.854 11.105 1.00 11.14 C ATOM 751 O GLY A 47 0.946 6.924 11.520 1.00 13.93 O ATOM 0 H GLY A 47 1.592 2.743 11.095 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.404 4.305 12.266 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.871 4.916 13.003 1.00 11.68 H new ATOM 755 N LYS A 48 1.944 5.756 9.902 1.00 10.47 N ATOM 756 CA LYS A 48 2.124 6.883 9.001 1.00 8.82 C ATOM 757 C LYS A 48 1.535 6.555 7.655 1.00 7.68 C ATOM 758 O LYS A 48 1.823 5.512 7.076 1.00 6.47 O ATOM 759 CB LYS A 48 3.582 7.148 8.862 1.00 9.74 C ATOM 760 CG LYS A 48 3.941 8.230 7.834 1.00 14.14 C ATOM 761 CD LYS A 48 5.390 8.759 8.093 1.00 16.32 C ATOM 762 CE LYS A 48 5.768 9.831 7.079 1.00 20.04 C ATOM 763 NZ LYS A 48 6.933 10.564 7.476 1.00 23.92 N ATOM 0 H LYS A 48 2.287 4.874 9.521 1.00 10.47 H new ATOM 0 HA LYS A 48 1.621 7.765 9.399 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.978 7.443 9.834 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.081 6.220 8.583 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.869 7.822 6.826 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.229 9.053 7.897 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.457 9.167 9.101 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.099 7.933 8.036 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.947 9.365 6.110 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.933 10.520 6.953 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.153 11.282 6.757 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.755 11.031 8.388 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.738 9.912 7.572 1.00 23.92 H new ATOM 777 N GLN A 49 0.623 7.444 7.199 1.00 8.89 N ATOM 778 CA GLN A 49 0.082 7.307 5.892 1.00 7.18 C ATOM 779 C GLN A 49 1.129 7.518 4.758 1.00 8.23 C ATOM 780 O GLN A 49 2.081 8.288 4.883 1.00 9.70 O ATOM 781 CB GLN A 49 -1.171 8.153 5.651 1.00 11.67 C ATOM 782 CG GLN A 49 -1.132 9.740 5.738 1.00 15.82 C ATOM 783 CD GLN A 49 -0.784 10.349 4.363 1.00 20.21 C ATOM 784 OE1 GLN A 49 -1.507 10.080 3.382 1.00 23.23 O ATOM 785 NE2 GLN A 49 0.190 11.269 4.242 1.00 20.67 N ATOM 0 H GLN A 49 0.272 8.240 7.731 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.230 6.264 5.846 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.538 7.899 4.656 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.923 7.815 6.364 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.098 10.115 6.074 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -0.394 10.051 6.477 1.00 15.82 H new ATOM 0 HE21 GLN A 49 0.783 11.492 5.041 1.00 20.67 H new ATOM 0 HE22 GLN A 49 0.335 11.744 3.351 1.00 20.67 H new ATOM 794 N LEU A 50 0.951 6.791 3.615 1.00 6.51 N ATOM 795 CA LEU A 50 1.799 6.841 2.452 1.00 7.41 C ATOM 796 C LEU A 50 1.082 7.425 1.264 1.00 8.27 C ATOM 797 O LEU A 50 0.073 6.929 0.753 1.00 8.34 O ATOM 798 CB LEU A 50 2.200 5.386 2.011 1.00 7.13 C ATOM 799 CG LEU A 50 2.916 4.618 3.132 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.256 3.248 2.615 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.169 5.307 3.657 1.00 9.11 C ATOM 0 H LEU A 50 0.175 6.139 3.506 1.00 6.51 H new ATOM 0 HA LEU A 50 2.660 7.449 2.730 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.306 4.839 1.712 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.849 5.439 1.137 1.00 7.13 H new ATOM 0 HG LEU A 50 2.236 4.570 3.983 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.766 2.681 3.394 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.341 2.729 2.330 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.908 3.338 1.746 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.614 4.700 4.445 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.885 5.428 2.844 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.905 6.286 4.057 1.00 9.11 H new ATOM 813 N GLU A 51 1.652 8.486 0.724 1.00 9.43 N ATOM 814 CA GLU A 51 1.111 9.169 -0.444 1.00 11.90 C ATOM 815 C GLU A 51 1.525 8.548 -1.803 1.00 11.49 C ATOM 816 O GLU A 51 2.696 8.181 -2.027 1.00 9.88 O ATOM 817 CB GLU A 51 1.379 10.705 -0.441 1.00 16.56 C ATOM 818 CG GLU A 51 1.268 11.472 0.893 1.00 26.06 C ATOM 819 CD GLU A 51 1.578 12.959 0.670 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.708 13.630 0.015 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.605 13.498 1.153 1.00 33.44 O ATOM 0 H GLU A 51 2.510 8.904 1.084 1.00 9.43 H new ATOM 0 HA GLU A 51 0.036 9.015 -0.347 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.383 10.866 -0.833 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.685 11.163 -1.145 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.265 11.359 1.305 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.961 11.053 1.622 1.00 26.06 H new ATOM 828 N ASP A 52 0.515 8.450 -2.710 1.00 12.71 N ATOM 829 CA ASP A 52 0.506 7.944 -4.032 1.00 16.56 C ATOM 830 C ASP A 52 1.729 8.158 -4.822 1.00 15.83 C ATOM 831 O ASP A 52 2.301 7.234 -5.398 1.00 17.21 O ATOM 832 CB ASP A 52 -0.706 8.539 -4.705 1.00 21.05 C ATOM 833 CG ASP A 52 -1.936 7.889 -4.200 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.298 6.724 -4.497 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.599 8.522 -3.329 1.00 25.82 O ATOM 0 H ASP A 52 -0.416 8.779 -2.455 1.00 12.71 H new ATOM 0 HA ASP A 52 0.465 6.856 -3.973 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.748 9.612 -4.515 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.633 8.409 -5.785 1.00 21.05 H new ATOM 840 N GLY A 53 2.186 9.397 -4.952 1.00 15.00 N ATOM 841 CA GLY A 53 3.236 9.862 -5.836 1.00 11.77 C ATOM 842 C GLY A 53 4.638 9.663 -5.338 1.00 11.10 C ATOM 843 O GLY A 53 5.648 9.781 -6.060 1.00 11.25 O ATOM 0 H GLY A 53 1.798 10.159 -4.396 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.133 9.351 -6.793 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.084 10.925 -6.024 1.00 11.77 H new ATOM 847 N ARG A 54 4.769 9.273 -4.055 1.00 8.53 N ATOM 848 CA ARG A 54 6.121 9.056 -3.585 1.00 9.05 C ATOM 849 C ARG A 54 6.452 7.610 -3.715 1.00 8.96 C ATOM 850 O ARG A 54 5.569 6.776 -3.922 1.00 11.60 O ATOM 851 CB ARG A 54 6.119 9.476 -2.124 1.00 7.97 C ATOM 852 CG ARG A 54 5.886 10.947 -1.883 1.00 9.62 C ATOM 853 CD ARG A 54 6.847 11.906 -2.530 1.00 12.20 C ATOM 854 NE ARG A 54 6.628 13.248 -1.895 1.00 18.23 N ATOM 855 CZ ARG A 54 6.978 14.400 -2.490 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.121 14.412 -3.794 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.944 15.580 -1.770 1.00 23.38 N ATOM 0 H ARG A 54 4.016 9.116 -3.385 1.00 8.53 H new ATOM 0 HA ARG A 54 6.860 9.621 -4.154 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.348 8.911 -1.600 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.075 9.198 -1.680 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.881 11.191 -2.227 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.906 11.121 -0.807 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.876 11.576 -2.387 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.675 11.956 -3.605 1.00 12.20 H new ATOM 0 HE ARG A 54 6.195 13.287 -0.972 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.967 13.559 -4.332 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.386 15.274 -4.270 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.654 15.573 -0.792 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.209 16.458 -2.217 1.00 23.38 H new ATOM 871 N THR A 55 7.740 7.331 -3.534 1.00 9.05 N ATOM 872 CA THR A 55 8.277 6.005 -3.696 1.00 9.03 C ATOM 873 C THR A 55 8.550 5.285 -2.386 1.00 8.15 C ATOM 874 O THR A 55 8.566 5.944 -1.319 1.00 5.91 O ATOM 875 CB THR A 55 9.579 5.988 -4.476 1.00 11.15 C ATOM 876 OG1 THR A 55 10.639 6.731 -3.921 1.00 11.95 O ATOM 877 CG2 THR A 55 9.403 6.748 -5.756 1.00 11.71 C ATOM 0 H THR A 55 8.435 8.030 -3.270 1.00 9.05 H new ATOM 0 HA THR A 55 7.489 5.488 -4.243 1.00 9.03 H new ATOM 0 HB THR A 55 9.806 4.923 -4.531 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.429 6.654 -4.496 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.337 6.737 -6.317 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.617 6.282 -6.350 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.127 7.778 -5.532 1.00 11.71 H new ATOM 885 N LEU A 56 8.751 3.978 -2.359 1.00 6.91 N ATOM 886 CA LEU A 56 8.994 3.276 -1.152 1.00 8.29 C ATOM 887 C LEU A 56 10.289 3.691 -0.514 1.00 8.05 C ATOM 888 O LEU A 56 10.450 3.529 0.693 1.00 10.17 O ATOM 889 CB LEU A 56 8.943 1.811 -1.397 1.00 6.60 C ATOM 890 CG LEU A 56 7.541 1.348 -1.873 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.546 0.000 -2.717 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.527 1.280 -0.698 1.00 8.64 C ATOM 0 H LEU A 56 8.746 3.388 -3.191 1.00 6.91 H new ATOM 0 HA LEU A 56 8.207 3.533 -0.443 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.687 1.543 -2.147 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.208 1.281 -0.482 1.00 6.60 H new ATOM 0 HG LEU A 56 7.210 2.121 -2.567 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.526 -0.250 -3.009 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.157 0.132 -3.610 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.958 -0.807 -2.111 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.557 0.952 -1.073 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.885 0.573 0.051 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.426 2.267 -0.247 1.00 8.64 H new ATOM 904 N SER A 57 11.233 4.240 -1.220 1.00 8.92 N ATOM 905 CA SER A 57 12.618 4.474 -0.672 1.00 9.00 C ATOM 906 C SER A 57 12.760 5.869 -0.111 1.00 9.44 C ATOM 907 O SER A 57 13.643 6.073 0.742 1.00 10.91 O ATOM 908 CB SER A 57 13.687 4.238 -1.769 1.00 10.32 C ATOM 909 OG SER A 57 13.438 5.078 -2.876 1.00 13.59 O ATOM 0 H SER A 57 11.109 4.549 -2.184 1.00 8.92 H new ATOM 0 HA SER A 57 12.774 3.761 0.138 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.681 4.436 -1.368 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.673 3.194 -2.084 1.00 10.32 H new ATOM 0 HG SER A 57 12.775 4.658 -3.463 1.00 13.59 H new ATOM 915 N ASP A 58 11.899 6.786 -0.530 1.00 9.11 N ATOM 916 CA ASP A 58 11.726 8.061 0.122 1.00 7.91 C ATOM 917 C ASP A 58 11.234 7.938 1.566 1.00 9.12 C ATOM 918 O ASP A 58 11.735 8.646 2.410 1.00 8.61 O ATOM 919 CB ASP A 58 10.672 8.803 -0.692 1.00 8.41 C ATOM 920 CG ASP A 58 10.684 10.301 -0.390 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.414 11.032 -1.133 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.907 10.808 0.496 1.00 11.70 O ATOM 0 H ASP A 58 11.297 6.656 -1.343 1.00 9.11 H new ATOM 0 HA ASP A 58 12.686 8.575 0.168 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.853 8.644 -1.755 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.686 8.394 -0.472 1.00 8.41 H new ATOM 927 N TYR A 59 10.275 7.021 1.807 1.00 7.97 N ATOM 928 CA TYR A 59 9.786 6.647 3.144 1.00 8.45 C ATOM 929 C TYR A 59 10.780 5.826 3.974 1.00 10.98 C ATOM 930 O TYR A 59 10.527 5.513 5.115 1.00 12.95 O ATOM 931 CB TYR A 59 8.501 5.805 2.981 1.00 7.94 C ATOM 932 CG TYR A 59 7.339 6.659 2.639 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.979 7.690 3.530 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.585 6.432 1.436 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.899 8.541 3.184 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.614 7.365 1.087 1.00 6.52 C ATOM 937 CZ TYR A 59 5.243 8.358 1.987 1.00 6.76 C ATOM 938 OH TYR A 59 4.308 9.343 1.735 1.00 7.63 O ATOM 0 H TYR A 59 9.810 6.509 1.057 1.00 7.97 H new ATOM 0 HA TYR A 59 9.618 7.582 3.679 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.649 5.059 2.201 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.298 5.264 3.905 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.515 7.829 4.457 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.767 5.563 0.821 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.592 9.329 3.856 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.147 7.318 0.114 1.00 6.52 H new ATOM 0 HH TYR A 59 4.303 9.552 0.778 1.00 7.63 H new ATOM 948 N ASN A 60 11.942 5.400 3.378 1.00 12.38 N ATOM 949 CA ASN A 60 12.858 4.482 4.019 1.00 13.94 C ATOM 950 C ASN A 60 12.385 3.090 4.448 1.00 14.16 C ATOM 951 O ASN A 60 12.668 2.583 5.534 1.00 14.26 O ATOM 952 CB ASN A 60 13.731 5.132 5.140 1.00 19.23 C ATOM 953 CG ASN A 60 14.534 6.335 4.719 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.386 7.476 5.162 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.590 6.017 3.904 1.00 24.09 N ATOM 0 H ASN A 60 12.239 5.698 2.449 1.00 12.38 H new ATOM 0 HA ASN A 60 13.465 4.258 3.142 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.078 5.422 5.963 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.415 4.377 5.527 1.00 19.23 H new ATOM 0 HD21 ASN A 60 16.273 6.731 3.653 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.692 5.066 3.549 1.00 24.09 H new ATOM 962 N ILE A 61 11.633 2.404 3.649 1.00 11.08 N ATOM 963 CA ILE A 61 10.899 1.134 3.899 1.00 11.78 C ATOM 964 C ILE A 61 11.818 -0.071 3.540 1.00 13.74 C ATOM 965 O ILE A 61 12.046 -0.319 2.402 1.00 14.60 O ATOM 966 CB ILE A 61 9.499 1.138 3.282 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.680 2.426 3.704 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.705 -0.156 3.649 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.251 2.567 3.130 1.00 11.42 C ATOM 0 H ILE A 61 11.480 2.726 2.693 1.00 11.08 H new ATOM 0 HA ILE A 61 10.676 1.025 4.960 1.00 11.78 H new ATOM 0 HB ILE A 61 9.631 1.159 2.200 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.612 2.443 4.792 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.253 3.304 3.407 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.716 -0.117 3.193 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.241 -1.029 3.278 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.603 -0.225 4.732 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.801 3.490 3.496 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.297 2.593 2.041 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.646 1.718 3.448 1.00 11.42 H new ATOM 981 N GLN A 62 12.342 -0.777 4.602 1.00 13.97 N ATOM 982 CA GLN A 62 13.149 -2.005 4.466 1.00 15.52 C ATOM 983 C GLN A 62 12.447 -3.201 3.849 1.00 13.94 C ATOM 984 O GLN A 62 11.217 -3.381 3.799 1.00 12.15 O ATOM 985 CB GLN A 62 13.731 -2.341 5.865 1.00 19.53 C ATOM 986 CG GLN A 62 14.672 -1.222 6.261 1.00 26.38 C ATOM 987 CD GLN A 62 15.254 -1.474 7.672 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.198 -2.260 7.737 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.705 -0.930 8.753 1.00 32.71 N ATOM 0 H GLN A 62 12.205 -0.493 5.572 1.00 13.97 H new ATOM 0 HA GLN A 62 13.934 -1.792 3.740 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.930 -2.442 6.597 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.261 -3.293 5.839 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.482 -1.147 5.536 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.141 -0.270 6.245 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.923 -0.282 8.657 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.066 -1.160 9.679 1.00 32.71 H new ATOM 998 N LYS A 63 13.287 -4.193 3.446 1.00 11.73 N ATOM 999 CA LYS A 63 12.801 -5.407 2.895 1.00 11.97 C ATOM 1000 C LYS A 63 11.866 -6.249 3.756 1.00 10.41 C ATOM 1001 O LYS A 63 12.078 -6.455 4.959 1.00 9.59 O ATOM 1002 CB LYS A 63 14.055 -6.229 2.378 1.00 13.73 C ATOM 1003 CG LYS A 63 14.983 -6.730 3.521 1.00 16.98 C ATOM 1004 CD LYS A 63 16.186 -7.660 3.055 1.00 20.19 C ATOM 1005 CE LYS A 63 17.089 -6.999 2.080 1.00 23.42 C ATOM 1006 NZ LYS A 63 18.332 -7.664 1.942 1.00 25.97 N ATOM 0 H LYS A 63 14.304 -4.137 3.509 1.00 11.73 H new ATOM 0 HA LYS A 63 12.128 -5.129 2.084 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.705 -7.086 1.803 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.634 -5.604 1.698 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.394 -5.864 4.040 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.379 -7.278 4.244 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.763 -7.962 3.929 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.783 -8.569 2.609 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.597 -6.954 1.109 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.266 -5.971 2.395 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.921 -7.159 1.249 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 18.819 -7.685 2.861 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.170 -8.638 1.614 1.00 25.97 H new ATOM 1020 N GLU A 64 10.818 -6.761 3.092 1.00 10.04 N ATOM 1021 CA GLU A 64 9.842 -7.645 3.608 1.00 10.94 C ATOM 1022 C GLU A 64 8.919 -6.968 4.602 1.00 9.74 C ATOM 1023 O GLU A 64 8.295 -7.566 5.526 1.00 9.42 O ATOM 1024 CB GLU A 64 10.420 -8.884 4.346 1.00 18.31 C ATOM 1025 CG GLU A 64 11.558 -9.486 3.552 1.00 24.16 C ATOM 1026 CD GLU A 64 12.185 -10.655 4.239 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.031 -10.451 5.141 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.821 -11.792 3.936 1.00 31.72 O ATOM 0 H GLU A 64 10.647 -6.532 2.113 1.00 10.04 H new ATOM 0 HA GLU A 64 9.311 -7.966 2.712 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.772 -8.594 5.336 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.636 -9.627 4.491 1.00 18.31 H new ATOM 0 HG2 GLU A 64 11.189 -9.799 2.575 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.317 -8.723 3.376 1.00 24.16 H new ATOM 1035 N SER A 65 8.799 -5.650 4.560 1.00 6.85 N ATOM 1036 CA SER A 65 8.019 -4.830 5.520 1.00 6.90 C ATOM 1037 C SER A 65 6.548 -4.959 5.382 1.00 4.72 C ATOM 1038 O SER A 65 5.939 -5.300 4.379 1.00 3.91 O ATOM 1039 CB SER A 65 8.467 -3.319 5.474 1.00 7.28 C ATOM 1040 OG SER A 65 9.686 -3.084 6.194 1.00 10.56 O ATOM 0 H SER A 65 9.251 -5.088 3.839 1.00 6.85 H new ATOM 0 HA SER A 65 8.252 -5.238 6.504 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.598 -3.014 4.436 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.676 -2.696 5.892 1.00 7.28 H new ATOM 0 HG SER A 65 10.445 -3.131 5.576 1.00 10.56 H new ATOM 1046 N THR A 66 5.852 -4.685 6.535 1.00 4.48 N ATOM 1047 CA THR A 66 4.426 -4.899 6.807 1.00 3.80 C ATOM 1048 C THR A 66 3.739 -3.582 6.644 1.00 4.60 C ATOM 1049 O THR A 66 3.697 -2.680 7.525 1.00 5.33 O ATOM 1050 CB THR A 66 4.030 -5.570 8.097 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.609 -6.846 8.217 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.493 -5.747 8.271 1.00 3.40 C ATOM 0 H THR A 66 6.326 -4.281 7.343 1.00 4.48 H new ATOM 0 HA THR A 66 4.105 -5.649 6.084 1.00 3.80 H new ATOM 0 HB THR A 66 4.397 -4.895 8.870 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.333 -7.252 9.065 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.289 -6.237 9.223 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.010 -4.770 8.255 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.103 -6.358 7.457 1.00 3.40 H new ATOM 1060 N LEU A 67 2.959 -3.391 5.541 1.00 4.17 N ATOM 1061 CA LEU A 67 2.096 -2.237 5.303 1.00 3.85 C ATOM 1062 C LEU A 67 0.692 -2.592 5.831 1.00 3.80 C ATOM 1063 O LEU A 67 0.205 -3.718 5.997 1.00 5.54 O ATOM 1064 CB LEU A 67 1.992 -1.794 3.767 1.00 7.18 C ATOM 1065 CG LEU A 67 3.131 -0.869 3.230 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.601 -1.324 3.453 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.886 -0.530 1.790 1.00 11.66 C ATOM 0 H LEU A 67 2.926 -4.069 4.779 1.00 4.17 H new ATOM 0 HA LEU A 67 2.536 -1.386 5.822 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.966 -2.694 3.153 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.040 -1.282 3.623 1.00 7.18 H new ATOM 0 HG LEU A 67 3.060 0.014 3.865 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.279 -0.584 3.028 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.794 -1.422 4.521 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.762 -2.286 2.966 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.686 0.115 1.427 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.862 -1.446 1.200 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.931 -0.012 1.695 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.006 -1.530 6.138 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.389 -1.539 6.622 1.00 4.17 C ATOM 1081 C HIS A 68 -2.319 -0.924 5.462 1.00 5.32 C ATOM 1082 O HIS A 68 -1.910 -0.016 4.777 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.597 -0.795 7.938 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.293 -1.796 9.037 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -2.300 -2.416 9.747 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.177 -2.322 9.537 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -1.757 -3.252 10.616 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.431 -3.214 10.584 1.00 16.30 N ATOM 0 H HIS A 68 0.377 -0.588 6.059 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.659 -2.571 6.845 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.938 0.070 8.005 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.619 -0.424 8.019 1.00 5.57 H new ATOM 0 HD2 HIS A 68 0.813 -2.087 9.175 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -2.326 -3.891 11.275 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.236 -3.711 11.175 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.473 -1.498 5.251 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.506 -1.140 4.274 1.00 3.97 C ATOM 1098 C LEU A 69 -5.778 -0.883 5.073 1.00 5.07 C ATOM 1099 O LEU A 69 -6.256 -1.645 5.900 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.577 -2.289 3.236 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.787 -2.238 2.228 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.931 -0.902 1.463 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.718 -3.441 1.275 1.00 9.96 C ATOM 0 H LEU A 69 -3.755 -2.307 5.804 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.311 -0.236 3.697 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.651 -2.290 2.661 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.619 -3.236 3.774 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.695 -2.299 2.828 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.789 -0.957 0.793 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -6.078 -0.089 2.174 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.028 -0.716 0.882 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.556 -3.403 0.579 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.782 -3.410 0.717 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.767 -4.365 1.851 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.270 0.368 4.920 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.334 0.992 5.737 1.00 6.26 C ATOM 1117 C VAL A 70 -8.254 1.653 4.768 1.00 9.22 C ATOM 1118 O VAL A 70 -8.013 1.807 3.577 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.841 1.908 6.874 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.067 1.198 8.027 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.009 3.057 6.239 1.00 8.54 C ATOM 0 H VAL A 70 -5.922 0.995 4.194 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.857 0.228 6.313 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.726 2.294 7.380 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -5.767 1.935 8.772 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.712 0.453 8.493 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.181 0.709 7.623 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.647 3.721 7.024 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.160 2.637 5.700 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.635 3.620 5.547 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.453 2.084 5.208 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.405 2.820 4.512 1.00 16.06 C ATOM 1133 C LEU A 71 -9.817 4.090 4.002 1.00 18.09 C ATOM 1134 O LEU A 71 -8.906 4.696 4.613 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.625 3.253 5.444 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.606 2.128 5.792 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.594 2.570 6.849 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -13.347 1.678 4.592 1.00 19.57 C ATOM 0 H LEU A 71 -9.762 1.880 6.158 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.747 2.173 3.704 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.226 3.666 6.370 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.175 4.053 4.949 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.016 1.298 6.181 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -14.276 1.751 7.075 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.056 2.854 7.754 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -14.162 3.425 6.481 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -14.036 0.879 4.868 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -13.909 2.514 4.176 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -12.643 1.308 3.847 1.00 19.57 H new