USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 483 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 20 HIS : no HD1:sc= -0.877 K(o=-1.3,f=-0.78) USER MOD Set 1.2: A 21 SER OG : rot 180:sc= -0.424 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -167:sc=-0.00942 (180deg=-0.189) USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 45 GLN : amide:sc= 0.467 K(o=0.47,f=-3.5!) USER MOD Single : A 47 LYS NZ :NH3+ 175:sc=-0.00538 (180deg=-0.0869) USER MOD Single : A 56 LYS NZ :NH3+ 168:sc=-0.000629 (180deg=-0.119) USER MOD Single : A 59 HIS : no HD1:sc= -1.99 K(o=-2,f=-0.29) USER MOD Single : A 61 MET CE :methyl 168:sc= 0 (180deg=-0.238) USER MOD Single : A 67 CYS SG : rot 76:sc= 1.16 USER MOD Single : A 69 HIS : no HD1:sc= -0.0145 X(o=-0.015,f=0) USER MOD Single : A 75 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.599 -8.845 5.814 1.00 0.00 N ATOM 9 CA ILE A 13 1.167 -7.885 6.825 1.00 0.00 C ATOM 10 C ILE A 13 -0.082 -7.141 6.360 1.00 0.00 C ATOM 11 O ILE A 13 -0.438 -7.175 5.178 1.00 0.00 O ATOM 12 CB ILE A 13 2.261 -6.838 7.151 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.461 -5.860 5.992 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.582 -7.509 7.487 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.458 -4.764 6.303 1.00 0.00 C ATOM 0 HA ILE A 13 0.957 -8.463 7.725 1.00 0.00 H new ATOM 0 HB ILE A 13 1.918 -6.280 8.022 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.798 -6.411 5.114 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.502 -5.409 5.736 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.330 -6.748 7.711 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.451 -8.156 8.354 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.914 -8.105 6.637 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.554 -4.104 5.441 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.111 -4.190 7.162 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.427 -5.208 6.530 1.00 0.00 H new ATOM 27 N ASP A 14 -0.735 -6.474 7.296 1.00 0.00 N ATOM 28 CA ASP A 14 -1.883 -5.639 6.997 1.00 0.00 C ATOM 29 C ASP A 14 -1.563 -4.191 7.357 1.00 0.00 C ATOM 30 O ASP A 14 -1.084 -3.899 8.454 1.00 0.00 O ATOM 31 CB ASP A 14 -3.125 -6.136 7.748 1.00 0.00 C ATOM 32 CG ASP A 14 -2.978 -6.095 9.259 1.00 0.00 C ATOM 33 OD1 ASP A 14 -2.272 -6.965 9.817 1.00 0.00 O ATOM 34 OD2 ASP A 14 -3.575 -5.203 9.896 1.00 0.00 O ATOM 0 H ASP A 14 -0.483 -6.497 8.284 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.102 -5.695 5.931 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.982 -5.528 7.458 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.341 -7.159 7.440 1.00 0.00 H new ATOM 39 N VAL A 15 -1.792 -3.294 6.414 1.00 0.00 N ATOM 40 CA VAL A 15 -1.421 -1.896 6.579 1.00 0.00 C ATOM 41 C VAL A 15 -2.594 -0.960 6.319 1.00 0.00 C ATOM 42 O VAL A 15 -3.195 -0.979 5.246 1.00 0.00 O ATOM 43 CB VAL A 15 -0.246 -1.500 5.655 1.00 0.00 C ATOM 44 CG1 VAL A 15 1.058 -1.487 6.436 1.00 0.00 C ATOM 45 CG2 VAL A 15 -0.133 -2.450 4.472 1.00 0.00 C ATOM 0 H VAL A 15 -2.235 -3.509 5.521 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.109 -1.790 7.618 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.444 -0.499 5.272 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.876 -1.207 5.773 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.987 -0.766 7.250 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.247 -2.479 6.846 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.702 -2.147 3.840 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.036 -3.464 4.834 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.056 -2.421 3.893 1.00 0.00 H new ATOM 55 N PRO A 16 -2.931 -0.128 7.311 1.00 0.00 N ATOM 56 CA PRO A 16 -3.973 0.893 7.179 1.00 0.00 C ATOM 57 C PRO A 16 -3.595 1.961 6.166 1.00 0.00 C ATOM 58 O PRO A 16 -2.770 2.838 6.448 1.00 0.00 O ATOM 59 CB PRO A 16 -4.059 1.516 8.577 1.00 0.00 C ATOM 60 CG PRO A 16 -3.404 0.534 9.481 1.00 0.00 C ATOM 61 CD PRO A 16 -2.345 -0.142 8.654 1.00 0.00 C ATOM 0 HA PRO A 16 -4.913 0.465 6.830 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.553 2.481 8.610 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.095 1.689 8.868 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.966 1.031 10.347 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.125 -0.190 9.860 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.398 0.397 8.689 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.147 -1.157 8.999 1.00 0.00 H new ATOM 69 N VAL A 17 -4.191 1.879 4.992 1.00 0.00 N ATOM 70 CA VAL A 17 -3.933 2.839 3.944 1.00 0.00 C ATOM 71 C VAL A 17 -5.084 3.838 3.859 1.00 0.00 C ATOM 72 O VAL A 17 -6.240 3.465 3.634 1.00 0.00 O ATOM 73 CB VAL A 17 -3.710 2.144 2.575 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.915 1.311 2.168 1.00 0.00 C ATOM 75 CG2 VAL A 17 -3.370 3.167 1.500 1.00 0.00 C ATOM 0 H VAL A 17 -4.861 1.151 4.742 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.015 3.372 4.191 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.864 1.465 2.683 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.723 0.839 1.204 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.096 0.542 2.919 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.792 1.954 2.089 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.218 2.658 0.548 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.189 3.879 1.403 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.459 3.697 1.778 1.00 0.00 H new ATOM 85 N PRO A 18 -4.785 5.120 4.095 1.00 0.00 N ATOM 86 CA PRO A 18 -5.783 6.184 4.036 1.00 0.00 C ATOM 87 C PRO A 18 -6.488 6.213 2.683 1.00 0.00 C ATOM 88 O PRO A 18 -5.842 6.348 1.644 1.00 0.00 O ATOM 89 CB PRO A 18 -4.959 7.458 4.238 1.00 0.00 C ATOM 90 CG PRO A 18 -3.735 7.014 4.956 1.00 0.00 C ATOM 91 CD PRO A 18 -3.450 5.630 4.451 1.00 0.00 C ATOM 0 HA PRO A 18 -6.572 6.057 4.777 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.710 7.923 3.284 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.511 8.197 4.818 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.899 7.684 4.756 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.892 7.013 6.035 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.782 5.645 3.590 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.973 5.013 5.213 1.00 0.00 H new ATOM 99 N ARG A 19 -7.811 6.085 2.699 1.00 0.00 N ATOM 100 CA ARG A 19 -8.590 6.007 1.467 1.00 0.00 C ATOM 101 C ARG A 19 -8.475 7.273 0.636 1.00 0.00 C ATOM 102 O ARG A 19 -8.602 7.228 -0.583 1.00 0.00 O ATOM 103 CB ARG A 19 -10.056 5.711 1.762 1.00 0.00 C ATOM 104 CG ARG A 19 -10.311 4.259 2.113 1.00 0.00 C ATOM 105 CD ARG A 19 -11.795 3.958 2.232 1.00 0.00 C ATOM 106 NE ARG A 19 -12.526 4.247 0.998 1.00 0.00 N ATOM 107 CZ ARG A 19 -13.785 3.870 0.784 1.00 0.00 C ATOM 108 NH1 ARG A 19 -14.407 3.100 1.671 1.00 0.00 N ATOM 109 NH2 ARG A 19 -14.415 4.235 -0.325 1.00 0.00 N ATOM 0 H ARG A 19 -8.367 6.033 3.552 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.172 5.185 0.885 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.389 6.342 2.586 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.657 5.979 0.893 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.871 3.618 1.349 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.815 4.020 3.054 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.930 2.908 2.493 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.217 4.546 3.047 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.046 4.765 0.262 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.920 2.798 2.515 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -15.371 2.811 1.508 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.935 4.808 -1.019 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.379 3.943 -0.483 1.00 0.00 H new ATOM 123 N HIS A 20 -8.239 8.401 1.285 1.00 0.00 N ATOM 124 CA HIS A 20 -8.042 9.657 0.565 1.00 0.00 C ATOM 125 C HIS A 20 -6.672 9.674 -0.112 1.00 0.00 C ATOM 126 O HIS A 20 -6.437 10.443 -1.043 1.00 0.00 O ATOM 127 CB HIS A 20 -8.201 10.869 1.501 1.00 0.00 C ATOM 128 CG HIS A 20 -7.172 10.965 2.591 1.00 0.00 C ATOM 129 ND1 HIS A 20 -7.318 10.366 3.824 1.00 0.00 N ATOM 130 CD2 HIS A 20 -5.980 11.608 2.629 1.00 0.00 C ATOM 131 CE1 HIS A 20 -6.264 10.637 4.570 1.00 0.00 C ATOM 132 NE2 HIS A 20 -5.441 11.388 3.870 1.00 0.00 N ATOM 0 H HIS A 20 -8.179 8.478 2.300 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.811 9.729 -0.204 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -8.162 11.779 0.903 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -9.190 10.830 1.957 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.537 12.186 1.831 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.104 10.300 5.583 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -4.545 11.749 4.198 1.00 0.00 H new ATOM 141 N SER A 21 -5.782 8.800 0.346 1.00 0.00 N ATOM 142 CA SER A 21 -4.425 8.736 -0.177 1.00 0.00 C ATOM 143 C SER A 21 -4.260 7.555 -1.133 1.00 0.00 C ATOM 144 O SER A 21 -3.256 7.454 -1.839 1.00 0.00 O ATOM 145 CB SER A 21 -3.436 8.618 0.980 1.00 0.00 C ATOM 146 OG SER A 21 -3.710 9.590 1.976 1.00 0.00 O ATOM 0 H SER A 21 -5.979 8.123 1.083 1.00 0.00 H new ATOM 0 HA SER A 21 -4.225 9.651 -0.735 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.494 7.620 1.414 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.419 8.746 0.610 1.00 0.00 H new ATOM 0 HG SER A 21 -3.067 9.497 2.710 1.00 0.00 H new ATOM 152 N VAL A 22 -5.253 6.665 -1.156 1.00 0.00 N ATOM 153 CA VAL A 22 -5.228 5.493 -2.033 1.00 0.00 C ATOM 154 C VAL A 22 -5.046 5.903 -3.496 1.00 0.00 C ATOM 155 O VAL A 22 -4.360 5.226 -4.259 1.00 0.00 O ATOM 156 CB VAL A 22 -6.514 4.643 -1.869 1.00 0.00 C ATOM 157 CG1 VAL A 22 -6.684 3.660 -3.018 1.00 0.00 C ATOM 158 CG2 VAL A 22 -6.476 3.897 -0.544 1.00 0.00 C ATOM 0 H VAL A 22 -6.088 6.734 -0.575 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.374 4.883 -1.738 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.369 5.320 -1.881 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.596 3.081 -2.870 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.751 4.207 -3.958 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.828 2.986 -3.050 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.383 3.302 -0.435 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.606 3.241 -0.521 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.412 4.613 0.275 1.00 0.00 H new ATOM 168 N GLY A 23 -5.632 7.037 -3.869 1.00 0.00 N ATOM 169 CA GLY A 23 -5.508 7.535 -5.227 1.00 0.00 C ATOM 170 C GLY A 23 -4.074 7.846 -5.614 1.00 0.00 C ATOM 171 O GLY A 23 -3.732 7.858 -6.798 1.00 0.00 O ATOM 0 H GLY A 23 -6.194 7.623 -3.251 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.913 6.796 -5.918 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.112 8.436 -5.335 1.00 0.00 H new ATOM 175 N VAL A 24 -3.233 8.096 -4.619 1.00 0.00 N ATOM 176 CA VAL A 24 -1.822 8.369 -4.860 1.00 0.00 C ATOM 177 C VAL A 24 -1.027 7.066 -4.859 1.00 0.00 C ATOM 178 O VAL A 24 -0.058 6.912 -5.602 1.00 0.00 O ATOM 179 CB VAL A 24 -1.242 9.331 -3.798 1.00 0.00 C ATOM 180 CG1 VAL A 24 0.189 9.720 -4.135 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.117 10.569 -3.664 1.00 0.00 C ATOM 0 H VAL A 24 -3.504 8.115 -3.636 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.739 8.848 -5.836 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.231 8.810 -2.841 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.571 10.397 -3.371 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.810 8.825 -4.171 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.212 10.217 -5.105 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.693 11.235 -2.912 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.164 11.087 -4.622 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.122 10.273 -3.362 1.00 0.00 H new ATOM 191 N VAL A 25 -1.458 6.126 -4.021 1.00 0.00 N ATOM 192 CA VAL A 25 -0.812 4.819 -3.926 1.00 0.00 C ATOM 193 C VAL A 25 -1.113 3.985 -5.168 1.00 0.00 C ATOM 194 O VAL A 25 -0.254 3.273 -5.685 1.00 0.00 O ATOM 195 CB VAL A 25 -1.281 4.046 -2.670 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.530 2.730 -2.530 1.00 0.00 C ATOM 197 CG2 VAL A 25 -1.112 4.895 -1.420 1.00 0.00 C ATOM 0 H VAL A 25 -2.255 6.246 -3.396 1.00 0.00 H new ATOM 0 HA VAL A 25 0.262 4.991 -3.849 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.341 3.821 -2.790 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.878 2.206 -1.640 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.712 2.112 -3.409 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.538 2.928 -2.440 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.448 4.332 -0.549 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -0.061 5.158 -1.298 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.705 5.804 -1.515 1.00 0.00 H new ATOM 207 N ILE A 26 -2.346 4.088 -5.635 1.00 0.00 N ATOM 208 CA ILE A 26 -2.797 3.353 -6.805 1.00 0.00 C ATOM 209 C ILE A 26 -2.480 4.118 -8.086 1.00 0.00 C ATOM 210 O ILE A 26 -1.784 3.614 -8.971 1.00 0.00 O ATOM 211 CB ILE A 26 -4.322 3.081 -6.732 1.00 0.00 C ATOM 212 CG1 ILE A 26 -4.646 2.158 -5.555 1.00 0.00 C ATOM 213 CG2 ILE A 26 -4.843 2.484 -8.031 1.00 0.00 C ATOM 214 CD1 ILE A 26 -3.965 0.808 -5.634 1.00 0.00 C ATOM 0 H ILE A 26 -3.061 4.682 -5.215 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.265 2.402 -6.819 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.822 4.037 -6.578 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.352 2.650 -4.628 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.725 2.009 -5.508 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.915 2.306 -7.945 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.655 3.177 -8.851 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.333 1.541 -8.228 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.242 0.209 -4.766 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.278 0.295 -6.543 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.884 0.946 -5.649 1.00 0.00 H new ATOM 226 N GLY A 27 -2.971 5.342 -8.166 1.00 0.00 N ATOM 227 CA GLY A 27 -2.866 6.107 -9.388 1.00 0.00 C ATOM 228 C GLY A 27 -4.217 6.227 -10.057 1.00 0.00 C ATOM 229 O GLY A 27 -5.188 6.638 -9.421 1.00 0.00 O ATOM 0 H GLY A 27 -3.444 5.823 -7.401 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.473 7.100 -9.170 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.160 5.626 -10.065 1.00 0.00 H new ATOM 233 N ARG A 28 -4.292 5.872 -11.329 1.00 0.00 N ATOM 234 CA ARG A 28 -5.571 5.824 -12.025 1.00 0.00 C ATOM 235 C ARG A 28 -5.920 4.389 -12.392 1.00 0.00 C ATOM 236 O ARG A 28 -7.044 3.939 -12.174 1.00 0.00 O ATOM 237 CB ARG A 28 -5.559 6.720 -13.266 1.00 0.00 C ATOM 238 CG ARG A 28 -6.192 8.082 -13.024 1.00 0.00 C ATOM 239 CD ARG A 28 -5.546 8.798 -11.850 1.00 0.00 C ATOM 240 NE ARG A 28 -6.342 9.934 -11.388 1.00 0.00 N ATOM 241 CZ ARG A 28 -6.373 10.352 -10.120 1.00 0.00 C ATOM 242 NH1 ARG A 28 -5.698 9.696 -9.183 1.00 0.00 N ATOM 243 NH2 ARG A 28 -7.104 11.409 -9.787 1.00 0.00 N ATOM 0 H ARG A 28 -3.487 5.614 -11.900 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.340 6.204 -11.352 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.530 6.858 -13.597 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.090 6.218 -14.075 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.096 8.693 -13.921 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.258 7.960 -12.834 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.409 8.095 -11.029 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.554 9.146 -12.140 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.906 10.436 -12.074 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.153 8.870 -9.431 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.724 10.018 -8.216 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.642 11.902 -10.500 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.128 11.728 -8.818 1.00 0.00 H new ATOM 257 N SER A 29 -4.953 3.666 -12.934 1.00 0.00 N ATOM 258 CA SER A 29 -5.133 2.250 -13.219 1.00 0.00 C ATOM 259 C SER A 29 -4.581 1.419 -12.073 1.00 0.00 C ATOM 260 O SER A 29 -5.133 0.379 -11.709 1.00 0.00 O ATOM 261 CB SER A 29 -4.431 1.877 -14.522 1.00 0.00 C ATOM 262 OG SER A 29 -4.998 2.580 -15.613 1.00 0.00 O ATOM 0 H SER A 29 -4.036 4.035 -13.185 1.00 0.00 H new ATOM 0 HA SER A 29 -6.198 2.046 -13.327 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.368 2.107 -14.447 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.514 0.803 -14.692 1.00 0.00 H new ATOM 0 HG SER A 29 -4.535 2.330 -16.440 1.00 0.00 H new ATOM 268 N GLY A 30 -3.495 1.905 -11.504 1.00 0.00 N ATOM 269 CA GLY A 30 -2.841 1.209 -10.422 1.00 0.00 C ATOM 270 C GLY A 30 -1.368 1.029 -10.688 1.00 0.00 C ATOM 271 O GLY A 30 -0.691 0.288 -9.982 1.00 0.00 O ATOM 0 H GLY A 30 -3.049 2.781 -11.776 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.979 1.765 -9.495 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.308 0.234 -10.281 1.00 0.00 H new ATOM 275 N GLU A 31 -0.870 1.738 -11.695 1.00 0.00 N ATOM 276 CA GLU A 31 0.506 1.583 -12.152 1.00 0.00 C ATOM 277 C GLU A 31 1.491 1.938 -11.047 1.00 0.00 C ATOM 278 O GLU A 31 2.608 1.419 -11.008 1.00 0.00 O ATOM 279 CB GLU A 31 0.779 2.464 -13.378 1.00 0.00 C ATOM 280 CG GLU A 31 -0.407 2.619 -14.316 1.00 0.00 C ATOM 281 CD GLU A 31 -1.283 3.797 -13.942 1.00 0.00 C ATOM 282 OE1 GLU A 31 -2.162 3.643 -13.068 1.00 0.00 O ATOM 283 OE2 GLU A 31 -1.084 4.889 -14.509 1.00 0.00 O ATOM 0 H GLU A 31 -1.406 2.433 -12.215 1.00 0.00 H new ATOM 0 HA GLU A 31 0.642 0.537 -12.427 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.090 3.452 -13.038 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.615 2.041 -13.935 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -0.046 2.746 -15.337 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.002 1.706 -14.300 1.00 0.00 H new ATOM 290 N MET A 32 1.074 2.822 -10.150 1.00 0.00 N ATOM 291 CA MET A 32 1.920 3.225 -9.040 1.00 0.00 C ATOM 292 C MET A 32 2.122 2.062 -8.078 1.00 0.00 C ATOM 293 O MET A 32 3.239 1.804 -7.632 1.00 0.00 O ATOM 294 CB MET A 32 1.324 4.421 -8.295 1.00 0.00 C ATOM 295 CG MET A 32 2.169 4.870 -7.113 1.00 0.00 C ATOM 296 SD MET A 32 3.824 5.394 -7.605 1.00 0.00 S ATOM 297 CE MET A 32 4.588 5.658 -6.005 1.00 0.00 C ATOM 0 H MET A 32 0.158 3.271 -10.171 1.00 0.00 H new ATOM 0 HA MET A 32 2.886 3.523 -9.448 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.210 5.254 -8.989 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.326 4.161 -7.942 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.667 5.693 -6.604 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.248 4.053 -6.396 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.618 5.986 -6.143 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.034 6.422 -5.459 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.577 4.727 -5.438 1.00 0.00 H new ATOM 307 N ILE A 33 1.048 1.343 -7.775 1.00 0.00 N ATOM 308 CA ILE A 33 1.150 0.222 -6.857 1.00 0.00 C ATOM 309 C ILE A 33 1.703 -1.005 -7.575 1.00 0.00 C ATOM 310 O ILE A 33 2.295 -1.881 -6.950 1.00 0.00 O ATOM 311 CB ILE A 33 -0.193 -0.108 -6.165 1.00 0.00 C ATOM 312 CG1 ILE A 33 0.071 -0.885 -4.877 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.111 -0.905 -7.081 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.173 -1.154 -4.068 1.00 0.00 C ATOM 0 H ILE A 33 0.113 1.514 -8.145 1.00 0.00 H new ATOM 0 HA ILE A 33 1.843 0.518 -6.069 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.695 0.830 -5.929 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.545 -1.835 -5.126 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.779 -0.327 -4.264 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.045 -1.119 -6.563 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.320 -0.326 -7.980 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.626 -1.841 -7.357 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.909 -1.709 -3.168 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.636 -0.208 -3.788 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.874 -1.739 -4.663 1.00 0.00 H new ATOM 326 N LYS A 34 1.523 -1.061 -8.893 1.00 0.00 N ATOM 327 CA LYS A 34 2.179 -2.086 -9.698 1.00 0.00 C ATOM 328 C LYS A 34 3.683 -1.891 -9.589 1.00 0.00 C ATOM 329 O LYS A 34 4.442 -2.851 -9.473 1.00 0.00 O ATOM 330 CB LYS A 34 1.762 -2.004 -11.174 1.00 0.00 C ATOM 331 CG LYS A 34 0.266 -2.139 -11.433 1.00 0.00 C ATOM 332 CD LYS A 34 -0.301 -3.441 -10.886 1.00 0.00 C ATOM 333 CE LYS A 34 -1.797 -3.540 -11.151 1.00 0.00 C ATOM 334 NZ LYS A 34 -2.368 -4.837 -10.700 1.00 0.00 N ATOM 0 H LYS A 34 0.935 -0.416 -9.421 1.00 0.00 H new ATOM 0 HA LYS A 34 1.882 -3.066 -9.324 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.100 -1.050 -11.578 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.282 -2.786 -11.726 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.256 -1.298 -10.977 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.079 -2.087 -12.506 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.210 -4.286 -11.347 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -0.113 -3.501 -9.814 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -2.308 -2.724 -10.641 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.983 -3.415 -12.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.388 -4.856 -10.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.900 -5.617 -11.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.215 -4.947 -9.677 1.00 0.00 H new ATOM 348 N LYS A 35 4.092 -0.628 -9.613 1.00 0.00 N ATOM 349 CA LYS A 35 5.482 -0.263 -9.409 1.00 0.00 C ATOM 350 C LYS A 35 5.962 -0.731 -8.044 1.00 0.00 C ATOM 351 O LYS A 35 7.040 -1.293 -7.928 1.00 0.00 O ATOM 352 CB LYS A 35 5.661 1.251 -9.521 1.00 0.00 C ATOM 353 CG LYS A 35 7.066 1.714 -9.176 1.00 0.00 C ATOM 354 CD LYS A 35 7.165 3.228 -9.095 1.00 0.00 C ATOM 355 CE LYS A 35 8.577 3.669 -8.742 1.00 0.00 C ATOM 356 NZ LYS A 35 9.000 3.181 -7.404 1.00 0.00 N ATOM 0 H LYS A 35 3.471 0.165 -9.774 1.00 0.00 H new ATOM 0 HA LYS A 35 6.076 -0.751 -10.182 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.421 1.565 -10.537 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.950 1.745 -8.859 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.366 1.280 -8.222 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.764 1.345 -9.928 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.872 3.666 -10.049 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.467 3.601 -8.346 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.271 3.300 -9.497 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.632 4.757 -8.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.865 3.678 -7.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.245 3.364 -6.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.187 2.159 -7.450 1.00 0.00 H new ATOM 370 N ILE A 36 5.157 -0.488 -7.016 1.00 0.00 N ATOM 371 CA ILE A 36 5.487 -0.916 -5.659 1.00 0.00 C ATOM 372 C ILE A 36 5.622 -2.434 -5.594 1.00 0.00 C ATOM 373 O ILE A 36 6.610 -2.958 -5.078 1.00 0.00 O ATOM 374 CB ILE A 36 4.413 -0.460 -4.648 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.264 1.062 -4.678 1.00 0.00 C ATOM 376 CG2 ILE A 36 4.767 -0.933 -3.243 1.00 0.00 C ATOM 377 CD1 ILE A 36 3.092 1.568 -3.866 1.00 0.00 C ATOM 0 H ILE A 36 4.268 0.005 -7.096 1.00 0.00 H new ATOM 0 HA ILE A 36 6.437 -0.452 -5.395 1.00 0.00 H new ATOM 0 HB ILE A 36 3.460 -0.907 -4.932 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.180 1.517 -4.302 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.148 1.388 -5.712 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.999 -0.603 -2.544 1.00 0.00 H new ATOM 0 HG22 ILE A 36 4.826 -2.021 -3.230 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.729 -0.514 -2.950 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.046 2.655 -3.932 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.168 1.142 -4.256 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.216 1.272 -2.824 1.00 0.00 H new ATOM 389 N GLN A 37 4.627 -3.127 -6.140 1.00 0.00 N ATOM 390 CA GLN A 37 4.612 -4.577 -6.169 1.00 0.00 C ATOM 391 C GLN A 37 5.819 -5.131 -6.920 1.00 0.00 C ATOM 392 O GLN A 37 6.412 -6.122 -6.508 1.00 0.00 O ATOM 393 CB GLN A 37 3.314 -5.056 -6.817 1.00 0.00 C ATOM 394 CG GLN A 37 2.087 -4.870 -5.938 1.00 0.00 C ATOM 395 CD GLN A 37 0.818 -5.379 -6.595 1.00 0.00 C ATOM 396 OE1 GLN A 37 0.845 -6.334 -7.371 1.00 0.00 O ATOM 397 NE2 GLN A 37 -0.301 -4.737 -6.299 1.00 0.00 N ATOM 0 H GLN A 37 3.811 -2.695 -6.573 1.00 0.00 H new ATOM 0 HA GLN A 37 4.667 -4.946 -5.145 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.165 -4.517 -7.753 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.412 -6.112 -7.070 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.238 -5.393 -4.994 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.971 -3.812 -5.702 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.281 -3.950 -5.651 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.183 -5.029 -6.719 1.00 0.00 H new ATOM 406 N ASN A 38 6.183 -4.476 -8.012 1.00 0.00 N ATOM 407 CA ASN A 38 7.329 -4.892 -8.813 1.00 0.00 C ATOM 408 C ASN A 38 8.643 -4.593 -8.096 1.00 0.00 C ATOM 409 O ASN A 38 9.508 -5.463 -7.973 1.00 0.00 O ATOM 410 CB ASN A 38 7.308 -4.180 -10.169 1.00 0.00 C ATOM 411 CG ASN A 38 8.556 -4.450 -10.989 1.00 0.00 C ATOM 412 OD1 ASN A 38 9.542 -3.716 -10.907 1.00 0.00 O ATOM 413 ND2 ASN A 38 8.516 -5.494 -11.799 1.00 0.00 N ATOM 0 H ASN A 38 5.700 -3.650 -8.367 1.00 0.00 H new ATOM 0 HA ASN A 38 7.259 -5.969 -8.965 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.432 -4.503 -10.731 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.207 -3.106 -10.010 1.00 0.00 H new ATOM 0 HD21 ASN A 38 9.321 -5.716 -12.385 1.00 0.00 H new ATOM 0 HD22 ASN A 38 7.680 -6.078 -11.838 1.00 0.00 H new ATOM 420 N ASP A 39 8.767 -3.361 -7.613 1.00 0.00 N ATOM 421 CA ASP A 39 9.999 -2.859 -7.016 1.00 0.00 C ATOM 422 C ASP A 39 10.368 -3.639 -5.765 1.00 0.00 C ATOM 423 O ASP A 39 11.515 -4.052 -5.593 1.00 0.00 O ATOM 424 CB ASP A 39 9.837 -1.372 -6.684 1.00 0.00 C ATOM 425 CG ASP A 39 11.010 -0.799 -5.920 1.00 0.00 C ATOM 426 OD1 ASP A 39 11.974 -0.333 -6.561 1.00 0.00 O ATOM 427 OD2 ASP A 39 10.962 -0.783 -4.676 1.00 0.00 O ATOM 0 H ASP A 39 8.010 -2.678 -7.625 1.00 0.00 H new ATOM 0 HA ASP A 39 10.807 -2.988 -7.736 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.707 -0.812 -7.610 1.00 0.00 H new ATOM 0 HB3 ASP A 39 8.928 -1.234 -6.098 1.00 0.00 H new ATOM 432 N ALA A 40 9.392 -3.849 -4.902 1.00 0.00 N ATOM 433 CA ALA A 40 9.622 -4.594 -3.682 1.00 0.00 C ATOM 434 C ALA A 40 9.589 -6.090 -3.955 1.00 0.00 C ATOM 435 O ALA A 40 10.253 -6.866 -3.281 1.00 0.00 O ATOM 436 CB ALA A 40 8.595 -4.222 -2.625 1.00 0.00 C ATOM 0 H ALA A 40 8.436 -3.515 -5.024 1.00 0.00 H new ATOM 0 HA ALA A 40 10.611 -4.335 -3.305 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.785 -4.793 -1.716 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.667 -3.157 -2.406 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.595 -4.450 -2.994 1.00 0.00 H new ATOM 442 N GLY A 41 8.835 -6.482 -4.972 1.00 0.00 N ATOM 443 CA GLY A 41 8.658 -7.890 -5.260 1.00 0.00 C ATOM 444 C GLY A 41 7.584 -8.489 -4.382 1.00 0.00 C ATOM 445 O GLY A 41 7.746 -9.576 -3.834 1.00 0.00 O ATOM 0 H GLY A 41 8.343 -5.850 -5.603 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.390 -8.020 -6.309 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.598 -8.418 -5.103 1.00 0.00 H new ATOM 449 N VAL A 42 6.483 -7.764 -4.248 1.00 0.00 N ATOM 450 CA VAL A 42 5.415 -8.142 -3.335 1.00 0.00 C ATOM 451 C VAL A 42 4.066 -8.138 -4.033 1.00 0.00 C ATOM 452 O VAL A 42 3.945 -7.730 -5.188 1.00 0.00 O ATOM 453 CB VAL A 42 5.327 -7.171 -2.135 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.613 -7.180 -1.330 1.00 0.00 C ATOM 455 CG2 VAL A 42 5.000 -5.759 -2.605 1.00 0.00 C ATOM 0 H VAL A 42 6.306 -6.903 -4.765 1.00 0.00 H new ATOM 0 HA VAL A 42 5.653 -9.146 -2.984 1.00 0.00 H new ATOM 0 HB VAL A 42 4.520 -7.513 -1.487 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.523 -6.488 -0.493 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.799 -8.185 -0.952 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.443 -6.873 -1.967 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.943 -5.093 -1.744 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.780 -5.411 -3.282 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.042 -5.761 -3.126 1.00 0.00 H new ATOM 465 N ARG A 43 3.064 -8.608 -3.317 1.00 0.00 N ATOM 466 CA ARG A 43 1.682 -8.469 -3.733 1.00 0.00 C ATOM 467 C ARG A 43 0.945 -7.637 -2.701 1.00 0.00 C ATOM 468 O ARG A 43 1.156 -7.810 -1.503 1.00 0.00 O ATOM 469 CB ARG A 43 1.016 -9.843 -3.875 1.00 0.00 C ATOM 470 CG ARG A 43 -0.510 -9.795 -3.924 1.00 0.00 C ATOM 471 CD ARG A 43 -1.092 -11.189 -4.107 1.00 0.00 C ATOM 472 NE ARG A 43 -2.496 -11.273 -3.699 1.00 0.00 N ATOM 473 CZ ARG A 43 -3.289 -12.314 -3.972 1.00 0.00 C ATOM 474 NH1 ARG A 43 -2.854 -13.291 -4.761 1.00 0.00 N ATOM 475 NH2 ARG A 43 -4.518 -12.367 -3.470 1.00 0.00 N ATOM 0 H ARG A 43 3.185 -9.097 -2.430 1.00 0.00 H new ATOM 0 HA ARG A 43 1.645 -7.977 -4.705 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.383 -10.320 -4.784 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.322 -10.471 -3.039 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.894 -9.354 -3.004 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.831 -9.152 -4.743 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.004 -11.481 -5.154 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.506 -11.902 -3.527 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.892 -10.492 -3.176 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.915 -13.246 -5.158 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.459 -14.086 -4.970 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.859 -11.612 -2.875 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.121 -13.163 -3.680 1.00 0.00 H new ATOM 489 N ILE A 44 0.115 -6.721 -3.161 1.00 0.00 N ATOM 490 CA ILE A 44 -0.691 -5.920 -2.264 1.00 0.00 C ATOM 491 C ILE A 44 -2.164 -6.080 -2.623 1.00 0.00 C ATOM 492 O ILE A 44 -2.627 -5.552 -3.636 1.00 0.00 O ATOM 493 CB ILE A 44 -0.296 -4.425 -2.351 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.146 -4.213 -1.868 1.00 0.00 C ATOM 495 CG2 ILE A 44 -1.257 -3.566 -1.542 1.00 0.00 C ATOM 496 CD1 ILE A 44 1.818 -3.008 -2.487 1.00 0.00 C ATOM 0 H ILE A 44 -0.018 -6.514 -4.151 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.518 -6.264 -1.244 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.357 -4.121 -3.396 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.145 -4.102 -0.784 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.732 -5.103 -2.096 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.961 -2.520 -1.617 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -2.268 -3.686 -1.931 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.231 -3.876 -0.497 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.833 -2.919 -2.101 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.851 -3.126 -3.570 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.255 -2.109 -2.237 1.00 0.00 H new ATOM 508 N GLN A 45 -2.894 -6.820 -1.801 1.00 0.00 N ATOM 509 CA GLN A 45 -4.329 -6.955 -1.987 1.00 0.00 C ATOM 510 C GLN A 45 -5.070 -6.138 -0.940 1.00 0.00 C ATOM 511 O GLN A 45 -4.910 -6.359 0.257 1.00 0.00 O ATOM 512 CB GLN A 45 -4.746 -8.426 -1.912 1.00 0.00 C ATOM 513 CG GLN A 45 -6.242 -8.649 -2.084 1.00 0.00 C ATOM 514 CD GLN A 45 -6.616 -10.117 -2.094 1.00 0.00 C ATOM 515 OE1 GLN A 45 -5.948 -10.944 -1.474 1.00 0.00 O ATOM 516 NE2 GLN A 45 -7.683 -10.454 -2.801 1.00 0.00 N ATOM 0 H GLN A 45 -2.518 -7.333 -1.004 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.589 -6.577 -2.976 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.214 -8.985 -2.682 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.435 -8.834 -0.950 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -6.775 -8.148 -1.276 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -6.569 -8.188 -3.016 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -8.210 -9.738 -3.301 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -7.978 -11.429 -2.846 1.00 0.00 H new ATOM 525 N PHE A 46 -5.854 -5.173 -1.392 1.00 0.00 N ATOM 526 CA PHE A 46 -6.652 -4.361 -0.490 1.00 0.00 C ATOM 527 C PHE A 46 -7.819 -5.175 0.043 1.00 0.00 C ATOM 528 O PHE A 46 -8.580 -5.761 -0.727 1.00 0.00 O ATOM 529 CB PHE A 46 -7.184 -3.115 -1.205 1.00 0.00 C ATOM 530 CG PHE A 46 -6.131 -2.100 -1.544 1.00 0.00 C ATOM 531 CD1 PHE A 46 -5.283 -2.298 -2.618 1.00 0.00 C ATOM 532 CD2 PHE A 46 -5.993 -0.945 -0.788 1.00 0.00 C ATOM 533 CE1 PHE A 46 -4.317 -1.366 -2.933 1.00 0.00 C ATOM 534 CE2 PHE A 46 -5.028 -0.009 -1.100 1.00 0.00 C ATOM 535 CZ PHE A 46 -4.187 -0.220 -2.173 1.00 0.00 C ATOM 0 H PHE A 46 -5.954 -4.933 -2.378 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.017 -4.045 0.337 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.684 -3.423 -2.123 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.938 -2.643 -0.575 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.378 -3.192 -3.216 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.648 -0.776 0.054 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.661 -1.532 -3.775 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.931 0.887 -0.505 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.429 0.509 -2.418 1.00 0.00 H new ATOM 545 N LYS A 47 -7.942 -5.227 1.361 1.00 0.00 N ATOM 546 CA LYS A 47 -9.078 -5.878 1.990 1.00 0.00 C ATOM 547 C LYS A 47 -10.372 -5.231 1.531 1.00 0.00 C ATOM 548 O LYS A 47 -10.431 -4.018 1.331 1.00 0.00 O ATOM 549 CB LYS A 47 -8.990 -5.797 3.513 1.00 0.00 C ATOM 550 CG LYS A 47 -8.124 -6.872 4.142 1.00 0.00 C ATOM 551 CD LYS A 47 -8.153 -6.794 5.665 1.00 0.00 C ATOM 552 CE LYS A 47 -9.571 -6.884 6.221 1.00 0.00 C ATOM 553 NZ LYS A 47 -10.269 -8.126 5.794 1.00 0.00 N ATOM 0 H LYS A 47 -7.269 -4.826 2.014 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.063 -6.927 1.694 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.597 -4.819 3.792 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.995 -5.866 3.928 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -8.471 -7.854 3.820 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.098 -6.765 3.791 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -7.550 -7.602 6.080 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.697 -5.858 5.988 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -9.535 -6.847 7.310 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -10.143 -6.017 5.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -11.195 -8.183 6.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -10.404 -8.111 4.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -9.696 -8.954 6.056 1.00 0.00 H new ATOM 650 N GLU A 55 -10.588 3.976 6.551 1.00 0.00 N ATOM 651 CA GLU A 55 -9.380 3.582 5.826 1.00 0.00 C ATOM 652 C GLU A 55 -9.454 2.127 5.381 1.00 0.00 C ATOM 653 O GLU A 55 -10.125 1.303 6.008 1.00 0.00 O ATOM 654 CB GLU A 55 -8.137 3.767 6.701 1.00 0.00 C ATOM 655 CG GLU A 55 -7.986 5.153 7.308 1.00 0.00 C ATOM 656 CD GLU A 55 -7.921 6.287 6.303 1.00 0.00 C ATOM 657 OE1 GLU A 55 -8.625 6.251 5.274 1.00 0.00 O ATOM 658 OE2 GLU A 55 -7.144 7.234 6.544 1.00 0.00 O ATOM 0 HA GLU A 55 -9.309 4.223 4.947 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.165 3.034 7.507 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.253 3.549 6.102 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -8.824 5.332 7.982 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.080 5.172 7.914 1.00 0.00 H new ATOM 665 N LYS A 56 -8.745 1.816 4.306 1.00 0.00 N ATOM 666 CA LYS A 56 -8.674 0.453 3.804 1.00 0.00 C ATOM 667 C LYS A 56 -7.471 -0.251 4.405 1.00 0.00 C ATOM 668 O LYS A 56 -6.544 0.395 4.886 1.00 0.00 O ATOM 669 CB LYS A 56 -8.534 0.434 2.281 1.00 0.00 C ATOM 670 CG LYS A 56 -9.672 1.105 1.539 1.00 0.00 C ATOM 671 CD LYS A 56 -9.439 1.080 0.038 1.00 0.00 C ATOM 672 CE LYS A 56 -9.633 -0.314 -0.535 1.00 0.00 C ATOM 673 NZ LYS A 56 -11.064 -0.712 -0.541 1.00 0.00 N ATOM 0 H LYS A 56 -8.209 2.493 3.763 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.596 -0.056 4.085 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.600 0.924 2.008 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -8.460 -0.601 1.948 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.610 0.601 1.773 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.772 2.136 1.877 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -10.125 1.773 -0.449 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.429 1.426 -0.180 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -9.242 -0.347 -1.552 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -9.058 -1.031 0.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -11.183 -1.570 -1.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -11.376 -0.902 0.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -11.637 0.057 -0.944 1.00 0.00 H new ATOM 687 N ILE A 57 -7.478 -1.567 4.373 1.00 0.00 N ATOM 688 CA ILE A 57 -6.319 -2.321 4.813 1.00 0.00 C ATOM 689 C ILE A 57 -5.623 -2.944 3.616 1.00 0.00 C ATOM 690 O ILE A 57 -6.142 -3.874 2.997 1.00 0.00 O ATOM 691 CB ILE A 57 -6.684 -3.430 5.824 1.00 0.00 C ATOM 692 CG1 ILE A 57 -7.426 -2.844 7.030 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.429 -4.168 6.280 1.00 0.00 C ATOM 694 CD1 ILE A 57 -6.625 -1.820 7.808 1.00 0.00 C ATOM 0 H ILE A 57 -8.263 -2.133 4.051 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.654 -1.619 5.317 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.346 -4.140 5.328 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -8.351 -2.381 6.685 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.707 -3.656 7.700 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.703 -4.946 6.992 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -4.940 -4.621 5.418 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.746 -3.465 6.756 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -7.219 -1.453 8.645 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.713 -2.282 8.185 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -6.366 -0.987 7.154 1.00 0.00 H new ATOM 706 N ALA A 58 -4.468 -2.404 3.277 1.00 0.00 N ATOM 707 CA ALA A 58 -3.646 -2.973 2.233 1.00 0.00 C ATOM 708 C ALA A 58 -2.979 -4.223 2.785 1.00 0.00 C ATOM 709 O ALA A 58 -2.579 -4.239 3.947 1.00 0.00 O ATOM 710 CB ALA A 58 -2.604 -1.961 1.776 1.00 0.00 C ATOM 0 H ALA A 58 -4.079 -1.568 3.713 1.00 0.00 H new ATOM 0 HA ALA A 58 -4.256 -3.233 1.368 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.990 -2.400 0.989 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.104 -1.072 1.392 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.970 -1.685 2.619 1.00 0.00 H new ATOM 716 N HIS A 59 -2.874 -5.279 2.005 1.00 0.00 N ATOM 717 CA HIS A 59 -2.247 -6.474 2.519 1.00 0.00 C ATOM 718 C HIS A 59 -1.009 -6.789 1.704 1.00 0.00 C ATOM 719 O HIS A 59 -1.100 -7.198 0.547 1.00 0.00 O ATOM 720 CB HIS A 59 -3.226 -7.652 2.524 1.00 0.00 C ATOM 721 CG HIS A 59 -2.788 -8.779 3.407 1.00 0.00 C ATOM 722 ND1 HIS A 59 -3.524 -9.230 4.481 1.00 0.00 N ATOM 723 CD2 HIS A 59 -1.684 -9.555 3.364 1.00 0.00 C ATOM 724 CE1 HIS A 59 -2.890 -10.235 5.053 1.00 0.00 C ATOM 725 NE2 HIS A 59 -1.771 -10.454 4.392 1.00 0.00 N ATOM 0 H HIS A 59 -3.204 -5.334 1.042 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.949 -6.300 3.553 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.205 -7.301 2.852 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.345 -8.022 1.506 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -0.879 -9.480 2.648 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -3.230 -10.786 5.917 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -1.083 -11.175 4.611 1.00 0.00 H new ATOM 734 N ILE A 60 0.140 -6.579 2.321 1.00 0.00 N ATOM 735 CA ILE A 60 1.417 -6.823 1.675 1.00 0.00 C ATOM 736 C ILE A 60 1.811 -8.268 1.919 1.00 0.00 C ATOM 737 O ILE A 60 1.746 -8.744 3.046 1.00 0.00 O ATOM 738 CB ILE A 60 2.500 -5.883 2.222 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.997 -4.440 2.160 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.791 -6.043 1.431 1.00 0.00 C ATOM 741 CD1 ILE A 60 2.866 -3.462 2.909 1.00 0.00 C ATOM 0 H ILE A 60 0.214 -6.236 3.279 1.00 0.00 H new ATOM 0 HA ILE A 60 1.322 -6.632 0.606 1.00 0.00 H new ATOM 0 HB ILE A 60 2.711 -6.139 3.260 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.934 -4.131 1.117 1.00 0.00 H new ATOM 0 HG13 ILE A 60 0.986 -4.399 2.566 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.549 -5.370 1.831 1.00 0.00 H new ATOM 0 HG22 ILE A 60 4.141 -7.072 1.511 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.608 -5.802 0.384 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.446 -2.460 2.820 1.00 0.00 H new ATOM 0 HD12 ILE A 60 2.909 -3.745 3.961 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.872 -3.473 2.489 1.00 0.00 H new ATOM 753 N MET A 61 2.202 -8.964 0.870 1.00 0.00 N ATOM 754 CA MET A 61 2.235 -10.416 0.905 1.00 0.00 C ATOM 755 C MET A 61 3.560 -10.960 0.398 1.00 0.00 C ATOM 756 O MET A 61 4.025 -10.589 -0.684 1.00 0.00 O ATOM 757 CB MET A 61 1.063 -10.937 0.068 1.00 0.00 C ATOM 758 CG MET A 61 -0.248 -10.302 0.489 1.00 0.00 C ATOM 759 SD MET A 61 -1.563 -10.432 -0.732 1.00 0.00 S ATOM 760 CE MET A 61 -1.967 -12.164 -0.601 1.00 0.00 C ATOM 0 H MET A 61 2.500 -8.552 -0.014 1.00 0.00 H new ATOM 0 HA MET A 61 2.139 -10.759 1.935 1.00 0.00 H new ATOM 0 HB2 MET A 61 1.247 -10.729 -0.986 1.00 0.00 H new ATOM 0 HB3 MET A 61 0.994 -12.020 0.172 1.00 0.00 H new ATOM 0 HG2 MET A 61 -0.582 -10.768 1.416 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.074 -9.248 0.707 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.898 -12.361 -1.132 1.00 0.00 H new ATOM 0 HE2 MET A 61 -1.166 -12.759 -1.040 1.00 0.00 H new ATOM 0 HE3 MET A 61 -2.084 -12.432 0.449 1.00 0.00 H new ATOM 770 N GLY A 62 4.167 -11.827 1.197 1.00 0.00 N ATOM 771 CA GLY A 62 5.430 -12.424 0.834 1.00 0.00 C ATOM 772 C GLY A 62 6.347 -12.577 2.032 1.00 0.00 C ATOM 773 O GLY A 62 5.903 -12.989 3.105 1.00 0.00 O ATOM 0 H GLY A 62 3.799 -12.128 2.100 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.254 -13.401 0.384 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.919 -11.809 0.079 1.00 0.00 H new ATOM 777 N PRO A 63 7.631 -12.223 1.879 1.00 0.00 N ATOM 778 CA PRO A 63 8.638 -12.358 2.938 1.00 0.00 C ATOM 779 C PRO A 63 8.400 -11.382 4.090 1.00 0.00 C ATOM 780 O PRO A 63 7.878 -10.288 3.872 1.00 0.00 O ATOM 781 CB PRO A 63 9.964 -12.026 2.236 1.00 0.00 C ATOM 782 CG PRO A 63 9.654 -11.982 0.773 1.00 0.00 C ATOM 783 CD PRO A 63 8.198 -11.648 0.657 1.00 0.00 C ATOM 0 HA PRO A 63 8.616 -13.352 3.384 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.360 -11.070 2.580 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.720 -12.781 2.452 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.265 -11.233 0.269 1.00 0.00 H new ATOM 0 HG3 PRO A 63 9.871 -12.940 0.301 1.00 0.00 H new ATOM 0 HD2 PRO A 63 8.034 -10.572 0.603 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.754 -12.084 -0.238 1.00 0.00 H new ATOM 791 N PRO A 64 8.788 -11.746 5.322 1.00 0.00 N ATOM 792 CA PRO A 64 8.541 -10.913 6.510 1.00 0.00 C ATOM 793 C PRO A 64 9.194 -9.535 6.415 1.00 0.00 C ATOM 794 O PRO A 64 8.535 -8.507 6.610 1.00 0.00 O ATOM 795 CB PRO A 64 9.174 -11.718 7.652 1.00 0.00 C ATOM 796 CG PRO A 64 9.266 -13.114 7.138 1.00 0.00 C ATOM 797 CD PRO A 64 9.485 -12.996 5.659 1.00 0.00 C ATOM 0 HA PRO A 64 7.477 -10.714 6.642 1.00 0.00 H new ATOM 0 HB2 PRO A 64 10.158 -11.328 7.911 1.00 0.00 H new ATOM 0 HB3 PRO A 64 8.564 -11.669 8.554 1.00 0.00 H new ATOM 0 HG2 PRO A 64 10.087 -13.651 7.612 1.00 0.00 H new ATOM 0 HG3 PRO A 64 8.354 -13.670 7.354 1.00 0.00 H new ATOM 0 HD2 PRO A 64 10.545 -12.947 5.410 1.00 0.00 H new ATOM 0 HD3 PRO A 64 9.070 -13.848 5.120 1.00 0.00 H new ATOM 805 N ASP A 65 10.479 -9.515 6.077 1.00 0.00 N ATOM 806 CA ASP A 65 11.221 -8.264 5.953 1.00 0.00 C ATOM 807 C ASP A 65 10.772 -7.517 4.707 1.00 0.00 C ATOM 808 O ASP A 65 10.783 -6.285 4.662 1.00 0.00 O ATOM 809 CB ASP A 65 12.728 -8.536 5.882 1.00 0.00 C ATOM 810 CG ASP A 65 13.121 -9.303 4.635 1.00 0.00 C ATOM 811 OD1 ASP A 65 12.899 -10.533 4.596 1.00 0.00 O ATOM 812 OD2 ASP A 65 13.638 -8.679 3.685 1.00 0.00 O ATOM 0 H ASP A 65 11.029 -10.352 5.884 1.00 0.00 H new ATOM 0 HA ASP A 65 11.019 -7.652 6.832 1.00 0.00 H new ATOM 0 HB2 ASP A 65 13.267 -7.589 5.907 1.00 0.00 H new ATOM 0 HB3 ASP A 65 13.034 -9.100 6.763 1.00 0.00 H new ATOM 817 N ARG A 66 10.363 -8.280 3.703 1.00 0.00 N ATOM 818 CA ARG A 66 9.888 -7.722 2.449 1.00 0.00 C ATOM 819 C ARG A 66 8.591 -6.962 2.660 1.00 0.00 C ATOM 820 O ARG A 66 8.408 -5.877 2.117 1.00 0.00 O ATOM 821 CB ARG A 66 9.665 -8.850 1.457 1.00 0.00 C ATOM 822 CG ARG A 66 9.411 -8.405 0.033 1.00 0.00 C ATOM 823 CD ARG A 66 10.631 -7.724 -0.547 1.00 0.00 C ATOM 824 NE ARG A 66 11.826 -8.567 -0.462 1.00 0.00 N ATOM 825 CZ ARG A 66 12.770 -8.631 -1.399 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.643 -7.947 -2.531 1.00 0.00 N ATOM 827 NH2 ARG A 66 13.839 -9.394 -1.203 1.00 0.00 N ATOM 0 H ARG A 66 10.352 -9.299 3.736 1.00 0.00 H new ATOM 0 HA ARG A 66 10.635 -7.028 2.062 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.538 -9.502 1.468 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.817 -9.447 1.792 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.145 -9.267 -0.579 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.562 -7.722 0.007 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.442 -7.469 -1.590 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.810 -6.788 -0.017 1.00 0.00 H new ATOM 0 HE ARG A 66 11.943 -9.144 0.371 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.818 -7.368 -2.687 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.370 -8.001 -3.244 1.00 0.00 H new ATOM 0 HH21 ARG A 66 13.934 -9.927 -0.338 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.565 -9.447 -1.917 1.00 0.00 H new ATOM 841 N CYS A 67 7.699 -7.543 3.451 1.00 0.00 N ATOM 842 CA CYS A 67 6.424 -6.915 3.762 1.00 0.00 C ATOM 843 C CYS A 67 6.635 -5.571 4.444 1.00 0.00 C ATOM 844 O CYS A 67 5.940 -4.610 4.143 1.00 0.00 O ATOM 845 CB CYS A 67 5.572 -7.824 4.645 1.00 0.00 C ATOM 846 SG CYS A 67 5.097 -9.377 3.858 1.00 0.00 S ATOM 0 H CYS A 67 7.837 -8.453 3.891 1.00 0.00 H new ATOM 0 HA CYS A 67 5.896 -6.749 2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.123 -8.045 5.559 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.670 -7.287 4.939 1.00 0.00 H new ATOM 0 HG CYS A 67 6.118 -10.182 3.835 1.00 0.00 H new ATOM 852 N GLU A 68 7.607 -5.502 5.343 1.00 0.00 N ATOM 853 CA GLU A 68 7.892 -4.263 6.057 1.00 0.00 C ATOM 854 C GLU A 68 8.596 -3.247 5.162 1.00 0.00 C ATOM 855 O GLU A 68 8.364 -2.043 5.279 1.00 0.00 O ATOM 856 CB GLU A 68 8.721 -4.542 7.305 1.00 0.00 C ATOM 857 CG GLU A 68 7.877 -4.927 8.507 1.00 0.00 C ATOM 858 CD GLU A 68 6.920 -3.823 8.905 1.00 0.00 C ATOM 859 OE1 GLU A 68 7.376 -2.673 9.088 1.00 0.00 O ATOM 860 OE2 GLU A 68 5.708 -4.096 9.022 1.00 0.00 O ATOM 0 H GLU A 68 8.210 -6.285 5.595 1.00 0.00 H new ATOM 0 HA GLU A 68 6.938 -3.831 6.360 1.00 0.00 H new ATOM 0 HB2 GLU A 68 9.428 -5.344 7.093 1.00 0.00 H new ATOM 0 HB3 GLU A 68 9.308 -3.657 7.549 1.00 0.00 H new ATOM 0 HG2 GLU A 68 7.313 -5.831 8.279 1.00 0.00 H new ATOM 0 HG3 GLU A 68 8.530 -5.162 9.348 1.00 0.00 H new ATOM 867 N HIS A 69 9.452 -3.723 4.268 1.00 0.00 N ATOM 868 CA HIS A 69 10.125 -2.834 3.327 1.00 0.00 C ATOM 869 C HIS A 69 9.112 -2.279 2.336 1.00 0.00 C ATOM 870 O HIS A 69 9.131 -1.096 2.006 1.00 0.00 O ATOM 871 CB HIS A 69 11.252 -3.563 2.583 1.00 0.00 C ATOM 872 CG HIS A 69 12.113 -2.649 1.761 1.00 0.00 C ATOM 873 ND1 HIS A 69 12.816 -3.064 0.650 1.00 0.00 N ATOM 874 CD2 HIS A 69 12.387 -1.330 1.900 1.00 0.00 C ATOM 875 CE1 HIS A 69 13.482 -2.042 0.146 1.00 0.00 C ATOM 876 NE2 HIS A 69 13.238 -0.983 0.885 1.00 0.00 N ATOM 0 H HIS A 69 9.696 -4.709 4.173 1.00 0.00 H new ATOM 0 HA HIS A 69 10.573 -2.013 3.887 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.877 -4.085 3.307 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.817 -4.322 1.933 1.00 0.00 H new ATOM 0 HD2 HIS A 69 12.005 -0.674 2.668 1.00 0.00 H new ATOM 0 HE1 HIS A 69 14.119 -2.071 -0.726 1.00 0.00 H new ATOM 0 HE2 HIS A 69 13.621 -0.051 0.728 1.00 0.00 H new ATOM 885 N ALA A 70 8.217 -3.144 1.886 1.00 0.00 N ATOM 886 CA ALA A 70 7.145 -2.747 0.989 1.00 0.00 C ATOM 887 C ALA A 70 6.158 -1.835 1.713 1.00 0.00 C ATOM 888 O ALA A 70 5.602 -0.906 1.126 1.00 0.00 O ATOM 889 CB ALA A 70 6.449 -3.981 0.439 1.00 0.00 C ATOM 0 H ALA A 70 8.213 -4.134 2.130 1.00 0.00 H new ATOM 0 HA ALA A 70 7.565 -2.188 0.153 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.646 -3.677 -0.233 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.168 -4.591 -0.108 1.00 0.00 H new ATOM 0 HB3 ALA A 70 6.033 -4.561 1.262 1.00 0.00 H new ATOM 895 N ALA A 71 5.965 -2.100 3.004 1.00 0.00 N ATOM 896 CA ALA A 71 5.138 -1.261 3.855 1.00 0.00 C ATOM 897 C ALA A 71 5.717 0.136 3.913 1.00 0.00 C ATOM 898 O ALA A 71 4.996 1.126 3.916 1.00 0.00 O ATOM 899 CB ALA A 71 5.058 -1.835 5.259 1.00 0.00 C ATOM 0 H ALA A 71 6.378 -2.900 3.483 1.00 0.00 H new ATOM 0 HA ALA A 71 4.133 -1.225 3.434 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.434 -1.192 5.880 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.623 -2.834 5.220 1.00 0.00 H new ATOM 0 HB3 ALA A 71 6.059 -1.892 5.686 1.00 0.00 H new ATOM 905 N ARG A 72 7.038 0.190 3.940 1.00 0.00 N ATOM 906 CA ARG A 72 7.758 1.440 4.067 1.00 0.00 C ATOM 907 C ARG A 72 7.717 2.215 2.755 1.00 0.00 C ATOM 908 O ARG A 72 7.714 3.444 2.752 1.00 0.00 O ATOM 909 CB ARG A 72 9.197 1.153 4.487 1.00 0.00 C ATOM 910 CG ARG A 72 9.836 2.253 5.314 1.00 0.00 C ATOM 911 CD ARG A 72 10.957 1.687 6.166 1.00 0.00 C ATOM 912 NE ARG A 72 10.482 0.575 6.992 1.00 0.00 N ATOM 913 CZ ARG A 72 11.261 -0.380 7.492 1.00 0.00 C ATOM 914 NH1 ARG A 72 12.577 -0.346 7.311 1.00 0.00 N ATOM 915 NH2 ARG A 72 10.714 -1.367 8.192 1.00 0.00 N ATOM 0 H ARG A 72 7.638 -0.632 3.874 1.00 0.00 H new ATOM 0 HA ARG A 72 7.283 2.056 4.831 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.218 0.225 5.059 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.799 0.990 3.593 1.00 0.00 H new ATOM 0 HG2 ARG A 72 10.226 3.031 4.658 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.086 2.721 5.952 1.00 0.00 H new ATOM 0 HD2 ARG A 72 11.769 1.346 5.524 1.00 0.00 H new ATOM 0 HD3 ARG A 72 11.363 2.471 6.805 1.00 0.00 H new ATOM 0 HE ARG A 72 9.484 0.530 7.198 1.00 0.00 H new ATOM 0 HH11 ARG A 72 13.000 0.418 6.784 1.00 0.00 H new ATOM 0 HH12 ARG A 72 13.164 -1.084 7.699 1.00 0.00 H new ATOM 0 HH21 ARG A 72 9.705 -1.388 8.342 1.00 0.00 H new ATOM 0 HH22 ARG A 72 11.303 -2.104 8.580 1.00 0.00 H new ATOM 929 N ILE A 73 7.683 1.483 1.644 1.00 0.00 N ATOM 930 CA ILE A 73 7.513 2.083 0.322 1.00 0.00 C ATOM 931 C ILE A 73 6.180 2.834 0.257 1.00 0.00 C ATOM 932 O ILE A 73 6.120 4.009 -0.125 1.00 0.00 O ATOM 933 CB ILE A 73 7.561 0.999 -0.786 1.00 0.00 C ATOM 934 CG1 ILE A 73 8.954 0.363 -0.851 1.00 0.00 C ATOM 935 CG2 ILE A 73 7.178 1.576 -2.143 1.00 0.00 C ATOM 936 CD1 ILE A 73 9.070 -0.754 -1.868 1.00 0.00 C ATOM 0 H ILE A 73 7.772 0.467 1.633 1.00 0.00 H new ATOM 0 HA ILE A 73 8.331 2.783 0.155 1.00 0.00 H new ATOM 0 HB ILE A 73 6.833 0.229 -0.532 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.685 1.136 -1.089 1.00 0.00 H new ATOM 0 HG13 ILE A 73 9.211 -0.027 0.134 1.00 0.00 H new ATOM 0 HG21 ILE A 73 7.222 0.791 -2.898 1.00 0.00 H new ATOM 0 HG22 ILE A 73 6.166 1.977 -2.095 1.00 0.00 H new ATOM 0 HG23 ILE A 73 7.872 2.373 -2.408 1.00 0.00 H new ATOM 0 HD11 ILE A 73 10.084 -1.154 -1.855 1.00 0.00 H new ATOM 0 HD12 ILE A 73 8.364 -1.547 -1.620 1.00 0.00 H new ATOM 0 HD13 ILE A 73 8.845 -0.366 -2.862 1.00 0.00 H new ATOM 948 N ILE A 74 5.122 2.144 0.660 1.00 0.00 N ATOM 949 CA ILE A 74 3.783 2.716 0.691 1.00 0.00 C ATOM 950 C ILE A 74 3.689 3.820 1.752 1.00 0.00 C ATOM 951 O ILE A 74 3.072 4.863 1.528 1.00 0.00 O ATOM 952 CB ILE A 74 2.730 1.615 0.973 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.783 0.545 -0.117 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.331 2.209 1.065 1.00 0.00 C ATOM 955 CD1 ILE A 74 2.034 -0.720 0.244 1.00 0.00 C ATOM 0 H ILE A 74 5.167 1.175 0.974 1.00 0.00 H new ATOM 0 HA ILE A 74 3.579 3.156 -0.285 1.00 0.00 H new ATOM 0 HB ILE A 74 2.965 1.154 1.933 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.367 0.954 -1.038 1.00 0.00 H new ATOM 0 HG13 ILE A 74 3.824 0.296 -0.321 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.611 1.415 1.263 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.298 2.939 1.874 1.00 0.00 H new ATOM 0 HG23 ILE A 74 1.081 2.699 0.124 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.113 -1.436 -0.574 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.464 -1.152 1.147 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.984 -0.484 0.419 1.00 0.00 H new ATOM 967 N ASN A 75 4.330 3.588 2.894 1.00 0.00 N ATOM 968 CA ASN A 75 4.308 4.534 4.011 1.00 0.00 C ATOM 969 C ASN A 75 4.989 5.841 3.637 1.00 0.00 C ATOM 970 O ASN A 75 4.471 6.923 3.915 1.00 0.00 O ATOM 971 CB ASN A 75 5.007 3.929 5.230 1.00 0.00 C ATOM 972 CG ASN A 75 4.795 4.741 6.494 1.00 0.00 C ATOM 973 OD1 ASN A 75 5.562 5.655 6.799 1.00 0.00 O ATOM 974 ND2 ASN A 75 3.760 4.402 7.249 1.00 0.00 N ATOM 0 H ASN A 75 4.876 2.746 3.073 1.00 0.00 H new ATOM 0 HA ASN A 75 3.265 4.740 4.252 1.00 0.00 H new ATOM 0 HB2 ASN A 75 4.638 2.916 5.389 1.00 0.00 H new ATOM 0 HB3 ASN A 75 6.075 3.851 5.029 1.00 0.00 H new ATOM 0 HD21 ASN A 75 3.576 4.904 8.117 1.00 0.00 H new ATOM 0 HD22 ASN A 75 3.147 3.639 6.962 1.00 0.00 H new ATOM 981 N ASP A 76 6.157 5.733 3.014 1.00 0.00 N ATOM 982 CA ASP A 76 6.910 6.910 2.578 1.00 0.00 C ATOM 983 C ASP A 76 6.078 7.765 1.634 1.00 0.00 C ATOM 984 O ASP A 76 6.093 8.994 1.713 1.00 0.00 O ATOM 985 CB ASP A 76 8.206 6.499 1.884 1.00 0.00 C ATOM 986 CG ASP A 76 8.978 7.689 1.347 1.00 0.00 C ATOM 987 OD1 ASP A 76 9.668 8.362 2.138 1.00 0.00 O ATOM 988 OD2 ASP A 76 8.906 7.953 0.131 1.00 0.00 O ATOM 0 H ASP A 76 6.606 4.843 2.798 1.00 0.00 H new ATOM 0 HA ASP A 76 7.153 7.494 3.466 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.833 5.950 2.587 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.976 5.819 1.064 1.00 0.00 H new ATOM 993 N LEU A 77 5.342 7.101 0.751 1.00 0.00 N ATOM 994 CA LEU A 77 4.455 7.790 -0.177 1.00 0.00 C ATOM 995 C LEU A 77 3.414 8.612 0.584 1.00 0.00 C ATOM 996 O LEU A 77 3.124 9.753 0.223 1.00 0.00 O ATOM 997 CB LEU A 77 3.767 6.777 -1.096 1.00 0.00 C ATOM 998 CG LEU A 77 2.890 7.378 -2.195 1.00 0.00 C ATOM 999 CD1 LEU A 77 3.705 8.286 -3.105 1.00 0.00 C ATOM 1000 CD2 LEU A 77 2.228 6.274 -3.001 1.00 0.00 C ATOM 0 H LEU A 77 5.342 6.085 0.658 1.00 0.00 H new ATOM 0 HA LEU A 77 5.049 8.471 -0.786 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.533 6.158 -1.564 1.00 0.00 H new ATOM 0 HB3 LEU A 77 3.152 6.116 -0.485 1.00 0.00 H new ATOM 0 HG LEU A 77 2.114 7.981 -1.723 1.00 0.00 H new ATOM 0 HD11 LEU A 77 3.059 8.701 -3.878 1.00 0.00 H new ATOM 0 HD12 LEU A 77 4.136 9.097 -2.518 1.00 0.00 H new ATOM 0 HD13 LEU A 77 4.505 7.711 -3.571 1.00 0.00 H new ATOM 0 HD21 LEU A 77 1.606 6.715 -3.780 1.00 0.00 H new ATOM 0 HD22 LEU A 77 2.994 5.648 -3.459 1.00 0.00 H new ATOM 0 HD23 LEU A 77 1.608 5.665 -2.343 1.00 0.00 H new ATOM 1012 N LEU A 78 2.873 8.032 1.651 1.00 0.00 N ATOM 1013 CA LEU A 78 1.880 8.708 2.481 1.00 0.00 C ATOM 1014 C LEU A 78 2.521 9.851 3.267 1.00 0.00 C ATOM 1015 O LEU A 78 1.894 10.883 3.511 1.00 0.00 O ATOM 1016 CB LEU A 78 1.238 7.712 3.450 1.00 0.00 C ATOM 1017 CG LEU A 78 0.627 6.469 2.800 1.00 0.00 C ATOM 1018 CD1 LEU A 78 0.096 5.523 3.860 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.475 6.856 1.826 1.00 0.00 C ATOM 0 H LEU A 78 3.107 7.090 1.963 1.00 0.00 H new ATOM 0 HA LEU A 78 1.112 9.121 1.827 1.00 0.00 H new ATOM 0 HB2 LEU A 78 1.992 7.392 4.169 1.00 0.00 H new ATOM 0 HB3 LEU A 78 0.460 8.228 4.012 1.00 0.00 H new ATOM 0 HG LEU A 78 1.409 5.956 2.240 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.335 4.644 3.380 1.00 0.00 H new ATOM 0 HD12 LEU A 78 0.911 5.216 4.515 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -0.670 6.028 4.448 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -0.895 5.957 1.376 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.259 7.395 2.359 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.062 7.494 1.045 1.00 0.00 H new