USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=9 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 59 HIS : no HE2:sc= 0.484 K(o=0.25,f=-5.5!) USER MOD Set 1.2: A 61 MET CE :methyl -172:sc= -0.233 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.839 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+ -174:sc= 0 (180deg=-0.0245) USER MOD Single : A 35 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0343) USER MOD Single : A 37 GLN : amide:sc= -1.51 K(o=-1.5,f=-0.33) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 45 GLN : amide:sc= -0.231 X(o=-0.23,f=-0.14) USER MOD Single : A 47 LYS NZ :NH3+ 178:sc= 0.0376! (180deg=-0.0574!) USER MOD Single : A 56 LYS NZ :NH3+ 167:sc= -0.737 (180deg=-0.92!) USER MOD Single : A 67 CYS SG : rot 64:sc= 0.419 USER MOD Single : A 69 HIS : no HD1:sc= -0.229 X(o=-0.23,f=-0.011) USER MOD Single : A 75 ASN : amide:sc=-0.00206 K(o=-0.0021,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.049 -8.902 5.559 1.00 0.00 N ATOM 9 CA ILE A 13 0.848 -7.880 6.581 1.00 0.00 C ATOM 10 C ILE A 13 -0.382 -7.035 6.278 1.00 0.00 C ATOM 11 O ILE A 13 -0.866 -7.010 5.145 1.00 0.00 O ATOM 12 CB ILE A 13 2.054 -6.925 6.691 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.253 -6.167 5.379 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.319 -7.673 7.073 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.372 -5.152 5.441 1.00 0.00 C ATOM 0 HA ILE A 13 0.721 -8.418 7.521 1.00 0.00 H new ATOM 0 HB ILE A 13 1.842 -6.206 7.483 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.463 -6.881 4.583 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.325 -5.659 5.116 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.150 -6.971 7.142 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.176 -8.162 8.037 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.541 -8.424 6.315 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.461 -4.649 4.478 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.154 -4.417 6.216 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.309 -5.657 5.674 1.00 0.00 H new ATOM 27 N ASP A 14 -0.868 -6.337 7.295 1.00 0.00 N ATOM 28 CA ASP A 14 -1.981 -5.413 7.143 1.00 0.00 C ATOM 29 C ASP A 14 -1.478 -3.990 7.336 1.00 0.00 C ATOM 30 O ASP A 14 -0.881 -3.671 8.364 1.00 0.00 O ATOM 31 CB ASP A 14 -3.088 -5.718 8.154 1.00 0.00 C ATOM 32 CG ASP A 14 -3.735 -7.070 7.924 1.00 0.00 C ATOM 33 OD1 ASP A 14 -4.165 -7.345 6.782 1.00 0.00 O ATOM 34 OD2 ASP A 14 -3.836 -7.860 8.887 1.00 0.00 O ATOM 0 H ASP A 14 -0.503 -6.396 8.245 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.398 -5.526 6.142 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.673 -5.685 9.161 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.850 -4.941 8.097 1.00 0.00 H new ATOM 39 N VAL A 15 -1.701 -3.147 6.340 1.00 0.00 N ATOM 40 CA VAL A 15 -1.147 -1.800 6.347 1.00 0.00 C ATOM 41 C VAL A 15 -2.243 -0.750 6.233 1.00 0.00 C ATOM 42 O VAL A 15 -3.036 -0.772 5.291 1.00 0.00 O ATOM 43 CB VAL A 15 -0.163 -1.592 5.179 1.00 0.00 C ATOM 44 CG1 VAL A 15 1.020 -0.747 5.615 1.00 0.00 C ATOM 45 CG2 VAL A 15 0.293 -2.923 4.616 1.00 0.00 C ATOM 0 H VAL A 15 -2.261 -3.370 5.517 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.623 -1.687 7.296 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.683 -1.055 4.386 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.701 -0.613 4.775 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.666 0.227 5.954 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.543 -1.247 6.430 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.987 -2.751 3.793 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.792 -3.497 5.397 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.571 -3.479 4.252 1.00 0.00 H new ATOM 55 N PRO A 16 -2.302 0.178 7.196 1.00 0.00 N ATOM 56 CA PRO A 16 -3.240 1.300 7.157 1.00 0.00 C ATOM 57 C PRO A 16 -2.897 2.287 6.045 1.00 0.00 C ATOM 58 O PRO A 16 -1.933 3.049 6.146 1.00 0.00 O ATOM 59 CB PRO A 16 -3.083 1.970 8.528 1.00 0.00 C ATOM 60 CG PRO A 16 -2.292 1.013 9.361 1.00 0.00 C ATOM 61 CD PRO A 16 -1.471 0.203 8.403 1.00 0.00 C ATOM 0 HA PRO A 16 -4.258 0.967 6.955 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.570 2.927 8.439 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.055 2.170 8.979 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.654 1.546 10.066 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.950 0.372 9.948 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.500 0.662 8.215 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.281 -0.801 8.783 1.00 0.00 H new ATOM 69 N VAL A 17 -3.682 2.255 4.982 1.00 0.00 N ATOM 70 CA VAL A 17 -3.491 3.146 3.853 1.00 0.00 C ATOM 71 C VAL A 17 -4.710 4.059 3.682 1.00 0.00 C ATOM 72 O VAL A 17 -5.797 3.609 3.328 1.00 0.00 O ATOM 73 CB VAL A 17 -3.221 2.354 2.548 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.339 1.370 2.252 1.00 0.00 C ATOM 75 CG2 VAL A 17 -3.015 3.299 1.374 1.00 0.00 C ATOM 0 H VAL A 17 -4.467 1.612 4.878 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.615 3.762 4.057 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.305 1.782 2.696 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.116 0.833 1.330 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.426 0.660 3.074 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.279 1.910 2.139 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.827 2.720 0.470 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.908 3.908 1.236 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.162 3.947 1.574 1.00 0.00 H new ATOM 85 N PRO A 18 -4.539 5.356 3.971 1.00 0.00 N ATOM 86 CA PRO A 18 -5.614 6.350 3.874 1.00 0.00 C ATOM 87 C PRO A 18 -6.376 6.244 2.561 1.00 0.00 C ATOM 88 O PRO A 18 -5.778 6.218 1.487 1.00 0.00 O ATOM 89 CB PRO A 18 -4.866 7.675 3.946 1.00 0.00 C ATOM 90 CG PRO A 18 -3.639 7.377 4.733 1.00 0.00 C ATOM 91 CD PRO A 18 -3.273 5.955 4.414 1.00 0.00 C ATOM 0 HA PRO A 18 -6.366 6.222 4.653 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.618 8.044 2.951 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.469 8.444 4.429 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.830 8.057 4.465 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.821 7.502 5.800 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.512 5.903 3.635 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.871 5.440 5.287 1.00 0.00 H new ATOM 99 N ARG A 19 -7.699 6.195 2.661 1.00 0.00 N ATOM 100 CA ARG A 19 -8.559 6.004 1.500 1.00 0.00 C ATOM 101 C ARG A 19 -8.416 7.165 0.522 1.00 0.00 C ATOM 102 O ARG A 19 -8.594 6.998 -0.684 1.00 0.00 O ATOM 103 CB ARG A 19 -10.016 5.856 1.941 1.00 0.00 C ATOM 104 CG ARG A 19 -10.230 4.732 2.944 1.00 0.00 C ATOM 105 CD ARG A 19 -11.682 4.642 3.382 1.00 0.00 C ATOM 106 NE ARG A 19 -11.869 3.722 4.506 1.00 0.00 N ATOM 107 CZ ARG A 19 -12.834 2.807 4.570 1.00 0.00 C ATOM 108 NH1 ARG A 19 -13.679 2.651 3.553 1.00 0.00 N ATOM 109 NH2 ARG A 19 -12.956 2.046 5.653 1.00 0.00 N ATOM 0 H ARG A 19 -8.203 6.286 3.543 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.251 5.091 0.991 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.352 6.795 2.381 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.637 5.674 1.064 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.924 3.785 2.500 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.596 4.896 3.815 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.036 5.634 3.665 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.293 4.313 2.541 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.219 3.786 5.289 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.588 3.234 2.721 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.417 1.949 3.606 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.311 2.163 6.434 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.695 1.345 5.703 1.00 0.00 H new ATOM 123 N HIS A 20 -8.076 8.337 1.046 1.00 0.00 N ATOM 124 CA HIS A 20 -7.839 9.507 0.209 1.00 0.00 C ATOM 125 C HIS A 20 -6.484 9.403 -0.481 1.00 0.00 C ATOM 126 O HIS A 20 -6.263 9.994 -1.537 1.00 0.00 O ATOM 127 CB HIS A 20 -7.892 10.794 1.038 1.00 0.00 C ATOM 128 CG HIS A 20 -9.262 11.171 1.518 1.00 0.00 C ATOM 129 ND1 HIS A 20 -9.962 12.238 1.010 1.00 0.00 N ATOM 130 CD2 HIS A 20 -10.048 10.636 2.482 1.00 0.00 C ATOM 131 CE1 HIS A 20 -11.114 12.349 1.641 1.00 0.00 C ATOM 132 NE2 HIS A 20 -11.194 11.387 2.541 1.00 0.00 N ATOM 0 H HIS A 20 -7.958 8.502 2.046 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.626 9.542 -0.545 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -7.237 10.682 1.902 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -7.493 11.613 0.440 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -9.815 9.776 3.092 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -11.866 13.101 1.453 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -11.977 11.229 3.175 1.00 0.00 H new ATOM 141 N SER A 21 -5.581 8.643 0.121 1.00 0.00 N ATOM 142 CA SER A 21 -4.233 8.488 -0.401 1.00 0.00 C ATOM 143 C SER A 21 -4.141 7.278 -1.328 1.00 0.00 C ATOM 144 O SER A 21 -3.181 7.137 -2.084 1.00 0.00 O ATOM 145 CB SER A 21 -3.250 8.344 0.759 1.00 0.00 C ATOM 146 OG SER A 21 -3.387 9.419 1.675 1.00 0.00 O ATOM 0 H SER A 21 -5.761 8.120 0.978 1.00 0.00 H new ATOM 0 HA SER A 21 -3.979 9.374 -0.982 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.424 7.399 1.273 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.230 8.316 0.375 1.00 0.00 H new ATOM 0 HG SER A 21 -2.749 9.305 2.410 1.00 0.00 H new ATOM 152 N VAL A 22 -5.154 6.415 -1.273 1.00 0.00 N ATOM 153 CA VAL A 22 -5.224 5.241 -2.140 1.00 0.00 C ATOM 154 C VAL A 22 -5.187 5.653 -3.611 1.00 0.00 C ATOM 155 O VAL A 22 -4.608 4.960 -4.445 1.00 0.00 O ATOM 156 CB VAL A 22 -6.493 4.398 -1.847 1.00 0.00 C ATOM 157 CG1 VAL A 22 -6.743 3.350 -2.922 1.00 0.00 C ATOM 158 CG2 VAL A 22 -6.356 3.717 -0.499 1.00 0.00 C ATOM 0 H VAL A 22 -5.942 6.508 -0.632 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.352 4.622 -1.929 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.345 5.078 -1.840 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.641 2.783 -2.676 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.877 3.842 -3.885 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.890 2.673 -2.976 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.249 3.126 -0.297 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.483 3.064 -0.508 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.236 4.471 0.279 1.00 0.00 H new ATOM 168 N GLY A 23 -5.775 6.805 -3.917 1.00 0.00 N ATOM 169 CA GLY A 23 -5.751 7.318 -5.277 1.00 0.00 C ATOM 170 C GLY A 23 -4.344 7.613 -5.765 1.00 0.00 C ATOM 171 O GLY A 23 -4.078 7.578 -6.967 1.00 0.00 O ATOM 0 H GLY A 23 -6.269 7.394 -3.247 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.218 6.593 -5.943 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.348 8.229 -5.328 1.00 0.00 H new ATOM 175 N VAL A 24 -3.441 7.901 -4.834 1.00 0.00 N ATOM 176 CA VAL A 24 -2.048 8.155 -5.171 1.00 0.00 C ATOM 177 C VAL A 24 -1.293 6.837 -5.292 1.00 0.00 C ATOM 178 O VAL A 24 -0.517 6.635 -6.224 1.00 0.00 O ATOM 179 CB VAL A 24 -1.352 9.034 -4.107 1.00 0.00 C ATOM 180 CG1 VAL A 24 0.059 9.394 -4.549 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.159 10.289 -3.820 1.00 0.00 C ATOM 0 H VAL A 24 -3.651 7.964 -3.838 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.035 8.688 -6.122 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.289 8.457 -3.184 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.532 10.013 -3.787 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.640 8.483 -4.689 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.017 9.945 -5.489 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.645 10.888 -3.068 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.266 10.870 -4.736 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.146 10.010 -3.450 1.00 0.00 H new ATOM 191 N VAL A 25 -1.543 5.938 -4.342 1.00 0.00 N ATOM 192 CA VAL A 25 -0.899 4.630 -4.324 1.00 0.00 C ATOM 193 C VAL A 25 -1.282 3.826 -5.560 1.00 0.00 C ATOM 194 O VAL A 25 -0.447 3.161 -6.165 1.00 0.00 O ATOM 195 CB VAL A 25 -1.289 3.824 -3.065 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.522 2.511 -2.999 1.00 0.00 C ATOM 197 CG2 VAL A 25 -1.052 4.641 -1.805 1.00 0.00 C ATOM 0 H VAL A 25 -2.192 6.095 -3.571 1.00 0.00 H new ATOM 0 HA VAL A 25 0.177 4.803 -4.314 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.353 3.595 -3.132 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.815 1.963 -2.103 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.749 1.912 -3.881 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.548 2.716 -2.965 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.334 4.053 -0.932 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.003 4.908 -1.738 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.655 5.549 -1.841 1.00 0.00 H new ATOM 207 N ILE A 26 -2.551 3.901 -5.929 1.00 0.00 N ATOM 208 CA ILE A 26 -3.051 3.184 -7.086 1.00 0.00 C ATOM 209 C ILE A 26 -2.707 3.930 -8.374 1.00 0.00 C ATOM 210 O ILE A 26 -1.887 3.467 -9.169 1.00 0.00 O ATOM 211 CB ILE A 26 -4.583 2.982 -6.987 1.00 0.00 C ATOM 212 CG1 ILE A 26 -4.941 2.147 -5.754 1.00 0.00 C ATOM 213 CG2 ILE A 26 -5.134 2.320 -8.240 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.308 0.772 -5.744 1.00 0.00 C ATOM 0 H ILE A 26 -3.254 4.454 -5.440 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.570 2.206 -7.107 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.039 3.967 -6.891 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.631 2.686 -4.859 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.024 2.039 -5.702 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.212 2.192 -8.140 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.922 2.947 -9.106 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.664 1.346 -8.374 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.607 0.240 -4.841 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.638 0.213 -6.620 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.223 0.871 -5.764 1.00 0.00 H new ATOM 226 N GLY A 27 -3.302 5.098 -8.567 1.00 0.00 N ATOM 227 CA GLY A 27 -3.099 5.827 -9.802 1.00 0.00 C ATOM 228 C GLY A 27 -3.883 5.225 -10.956 1.00 0.00 C ATOM 229 O GLY A 27 -4.726 4.347 -10.751 1.00 0.00 O ATOM 0 H GLY A 27 -3.919 5.552 -7.894 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.399 6.866 -9.663 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.037 5.832 -10.049 1.00 0.00 H new ATOM 233 N ARG A 28 -3.609 5.687 -12.170 1.00 0.00 N ATOM 234 CA ARG A 28 -4.293 5.183 -13.357 1.00 0.00 C ATOM 235 C ARG A 28 -3.957 3.712 -13.585 1.00 0.00 C ATOM 236 O ARG A 28 -2.794 3.361 -13.788 1.00 0.00 O ATOM 237 CB ARG A 28 -3.903 6.013 -14.585 1.00 0.00 C ATOM 238 CG ARG A 28 -4.573 5.567 -15.881 1.00 0.00 C ATOM 239 CD ARG A 28 -6.082 5.746 -15.822 1.00 0.00 C ATOM 240 NE ARG A 28 -6.738 5.366 -17.074 1.00 0.00 N ATOM 241 CZ ARG A 28 -8.059 5.369 -17.251 1.00 0.00 C ATOM 242 NH1 ARG A 28 -8.864 5.722 -16.259 1.00 0.00 N ATOM 243 NH2 ARG A 28 -8.574 5.023 -18.424 1.00 0.00 N ATOM 0 H ARG A 28 -2.916 6.411 -12.360 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.368 5.271 -13.200 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.156 7.057 -14.399 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.822 5.965 -14.713 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.170 6.141 -16.716 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.337 4.520 -16.071 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.485 5.145 -15.007 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.313 6.787 -15.595 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.149 5.082 -17.857 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.473 5.993 -15.357 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.874 5.723 -16.398 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.959 4.754 -19.192 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.585 5.026 -18.558 1.00 0.00 H new ATOM 257 N SER A 29 -4.981 2.858 -13.520 1.00 0.00 N ATOM 258 CA SER A 29 -4.822 1.414 -13.721 1.00 0.00 C ATOM 259 C SER A 29 -3.914 0.792 -12.658 1.00 0.00 C ATOM 260 O SER A 29 -3.433 -0.332 -12.811 1.00 0.00 O ATOM 261 CB SER A 29 -4.273 1.125 -15.122 1.00 0.00 C ATOM 262 OG SER A 29 -5.139 1.646 -16.117 1.00 0.00 O ATOM 0 H SER A 29 -5.941 3.145 -13.327 1.00 0.00 H new ATOM 0 HA SER A 29 -5.808 0.959 -13.624 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.282 1.566 -15.228 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.159 0.050 -15.259 1.00 0.00 H new ATOM 0 HG SER A 29 -4.771 1.453 -17.005 1.00 0.00 H new ATOM 268 N GLY A 30 -3.696 1.521 -11.572 1.00 0.00 N ATOM 269 CA GLY A 30 -2.827 1.030 -10.526 1.00 0.00 C ATOM 270 C GLY A 30 -1.369 1.047 -10.939 1.00 0.00 C ATOM 271 O GLY A 30 -0.575 0.269 -10.425 1.00 0.00 O ATOM 0 H GLY A 30 -4.104 2.440 -11.399 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.957 1.640 -9.632 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.117 0.013 -10.263 1.00 0.00 H new ATOM 275 N GLU A 31 -1.018 1.943 -11.862 1.00 0.00 N ATOM 276 CA GLU A 31 0.346 2.025 -12.382 1.00 0.00 C ATOM 277 C GLU A 31 1.364 2.253 -11.263 1.00 0.00 C ATOM 278 O GLU A 31 2.444 1.661 -11.265 1.00 0.00 O ATOM 279 CB GLU A 31 0.457 3.146 -13.423 1.00 0.00 C ATOM 280 CG GLU A 31 0.054 4.514 -12.898 1.00 0.00 C ATOM 281 CD GLU A 31 0.338 5.625 -13.884 1.00 0.00 C ATOM 282 OE1 GLU A 31 1.526 5.938 -14.108 1.00 0.00 O ATOM 283 OE2 GLU A 31 -0.621 6.214 -14.421 1.00 0.00 O ATOM 0 H GLU A 31 -1.662 2.624 -12.265 1.00 0.00 H new ATOM 0 HA GLU A 31 0.572 1.070 -12.856 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.485 3.194 -13.783 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -0.170 2.897 -14.279 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.010 4.508 -12.660 1.00 0.00 H new ATOM 0 HG3 GLU A 31 0.588 4.713 -11.969 1.00 0.00 H new ATOM 290 N MET A 32 1.001 3.088 -10.296 1.00 0.00 N ATOM 291 CA MET A 32 1.906 3.429 -9.211 1.00 0.00 C ATOM 292 C MET A 32 2.097 2.240 -8.281 1.00 0.00 C ATOM 293 O MET A 32 3.206 1.970 -7.816 1.00 0.00 O ATOM 294 CB MET A 32 1.384 4.640 -8.428 1.00 0.00 C ATOM 295 CG MET A 32 2.303 5.068 -7.294 1.00 0.00 C ATOM 296 SD MET A 32 3.922 5.608 -7.880 1.00 0.00 S ATOM 297 CE MET A 32 4.736 5.964 -6.327 1.00 0.00 C ATOM 0 H MET A 32 0.088 3.539 -10.243 1.00 0.00 H new ATOM 0 HA MET A 32 2.872 3.690 -9.644 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.251 5.477 -9.114 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.401 4.403 -8.020 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.833 5.879 -6.737 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.430 4.237 -6.601 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.751 6.311 -6.519 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.183 6.738 -5.795 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.770 5.060 -5.719 1.00 0.00 H new ATOM 307 N ILE A 33 1.019 1.510 -8.028 1.00 0.00 N ATOM 308 CA ILE A 33 1.095 0.361 -7.145 1.00 0.00 C ATOM 309 C ILE A 33 1.751 -0.812 -7.867 1.00 0.00 C ATOM 310 O ILE A 33 2.362 -1.673 -7.237 1.00 0.00 O ATOM 311 CB ILE A 33 -0.290 -0.045 -6.577 1.00 0.00 C ATOM 312 CG1 ILE A 33 -0.116 -0.735 -5.227 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.044 -0.959 -7.532 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.423 -1.064 -4.544 1.00 0.00 C ATOM 0 H ILE A 33 0.094 1.692 -8.417 1.00 0.00 H new ATOM 0 HA ILE A 33 1.710 0.646 -6.291 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.878 0.864 -6.452 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.452 -1.654 -5.369 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.475 -0.093 -4.573 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.009 -1.221 -7.099 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.200 -0.445 -8.481 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.464 -1.866 -7.702 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.222 -1.553 -3.590 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.984 -0.146 -4.370 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.007 -1.731 -5.178 1.00 0.00 H new ATOM 326 N LYS A 34 1.637 -0.833 -9.198 1.00 0.00 N ATOM 327 CA LYS A 34 2.366 -1.796 -10.010 1.00 0.00 C ATOM 328 C LYS A 34 3.857 -1.576 -9.819 1.00 0.00 C ATOM 329 O LYS A 34 4.620 -2.523 -9.663 1.00 0.00 O ATOM 330 CB LYS A 34 2.027 -1.650 -11.501 1.00 0.00 C ATOM 331 CG LYS A 34 0.623 -2.085 -11.896 1.00 0.00 C ATOM 332 CD LYS A 34 0.384 -3.555 -11.606 1.00 0.00 C ATOM 333 CE LYS A 34 -0.904 -4.042 -12.253 1.00 0.00 C ATOM 334 NZ LYS A 34 -2.098 -3.309 -11.751 1.00 0.00 N ATOM 0 H LYS A 34 1.047 -0.193 -9.730 1.00 0.00 H new ATOM 0 HA LYS A 34 2.077 -2.798 -9.691 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.160 -0.606 -11.786 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.745 -2.232 -12.078 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.109 -1.485 -11.355 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.469 -1.895 -12.958 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.224 -4.142 -11.976 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.335 -3.712 -10.529 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.834 -3.921 -13.334 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.026 -5.108 -12.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.960 -3.741 -12.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.125 -3.360 -10.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.044 -2.314 -12.048 1.00 0.00 H new ATOM 348 N LYS A 35 4.254 -0.305 -9.818 1.00 0.00 N ATOM 349 CA LYS A 35 5.643 0.073 -9.598 1.00 0.00 C ATOM 350 C LYS A 35 6.132 -0.434 -8.246 1.00 0.00 C ATOM 351 O LYS A 35 7.245 -0.930 -8.135 1.00 0.00 O ATOM 352 CB LYS A 35 5.802 1.595 -9.680 1.00 0.00 C ATOM 353 CG LYS A 35 7.210 2.089 -9.373 1.00 0.00 C ATOM 354 CD LYS A 35 7.313 3.593 -9.549 1.00 0.00 C ATOM 355 CE LYS A 35 8.697 4.120 -9.206 1.00 0.00 C ATOM 356 NZ LYS A 35 8.987 4.032 -7.748 1.00 0.00 N ATOM 0 H LYS A 35 3.625 0.484 -9.969 1.00 0.00 H new ATOM 0 HA LYS A 35 6.249 -0.386 -10.379 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.522 1.926 -10.680 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.105 2.061 -8.984 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.478 1.820 -8.351 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.924 1.593 -10.031 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.073 3.853 -10.580 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.573 4.082 -8.916 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.447 3.554 -9.759 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.779 5.158 -9.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.905 4.479 -7.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.240 4.522 -7.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.019 3.033 -7.460 1.00 0.00 H new ATOM 370 N ILE A 36 5.289 -0.315 -7.228 1.00 0.00 N ATOM 371 CA ILE A 36 5.624 -0.801 -5.889 1.00 0.00 C ATOM 372 C ILE A 36 5.728 -2.321 -5.874 1.00 0.00 C ATOM 373 O ILE A 36 6.710 -2.885 -5.390 1.00 0.00 O ATOM 374 CB ILE A 36 4.571 -0.366 -4.853 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.468 1.157 -4.825 1.00 0.00 C ATOM 376 CG2 ILE A 36 4.921 -0.910 -3.470 1.00 0.00 C ATOM 377 CD1 ILE A 36 3.406 1.674 -3.884 1.00 0.00 C ATOM 0 H ILE A 36 4.366 0.114 -7.301 1.00 0.00 H new ATOM 0 HA ILE A 36 6.587 -0.364 -5.624 1.00 0.00 H new ATOM 0 HB ILE A 36 3.603 -0.777 -5.141 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.433 1.573 -4.534 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.256 1.517 -5.832 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.165 -0.592 -2.752 1.00 0.00 H new ATOM 0 HG22 ILE A 36 4.953 -1.999 -3.505 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.895 -0.528 -3.165 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.390 2.763 -3.916 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.433 1.288 -4.186 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.628 1.344 -2.869 1.00 0.00 H new ATOM 389 N GLN A 37 4.710 -2.970 -6.416 1.00 0.00 N ATOM 390 CA GLN A 37 4.647 -4.417 -6.466 1.00 0.00 C ATOM 391 C GLN A 37 5.799 -5.002 -7.286 1.00 0.00 C ATOM 392 O GLN A 37 6.241 -6.123 -7.044 1.00 0.00 O ATOM 393 CB GLN A 37 3.292 -4.823 -7.043 1.00 0.00 C ATOM 394 CG GLN A 37 2.143 -4.604 -6.073 1.00 0.00 C ATOM 395 CD GLN A 37 0.787 -4.854 -6.697 1.00 0.00 C ATOM 396 OE1 GLN A 37 0.642 -5.676 -7.598 1.00 0.00 O ATOM 397 NE2 GLN A 37 -0.219 -4.140 -6.225 1.00 0.00 N ATOM 0 H GLN A 37 3.904 -2.505 -6.834 1.00 0.00 H new ATOM 0 HA GLN A 37 4.751 -4.819 -5.458 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.105 -4.253 -7.953 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.325 -5.875 -7.327 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.269 -5.263 -5.214 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.181 -3.581 -5.698 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.059 -3.467 -5.476 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.156 -4.262 -6.610 1.00 0.00 H new ATOM 406 N ASN A 38 6.284 -4.230 -8.244 1.00 0.00 N ATOM 407 CA ASN A 38 7.439 -4.623 -9.040 1.00 0.00 C ATOM 408 C ASN A 38 8.737 -4.340 -8.285 1.00 0.00 C ATOM 409 O ASN A 38 9.590 -5.215 -8.139 1.00 0.00 O ATOM 410 CB ASN A 38 7.435 -3.870 -10.374 1.00 0.00 C ATOM 411 CG ASN A 38 8.675 -4.138 -11.209 1.00 0.00 C ATOM 412 OD1 ASN A 38 9.242 -5.230 -11.178 1.00 0.00 O ATOM 413 ND2 ASN A 38 9.104 -3.138 -11.963 1.00 0.00 N ATOM 0 H ASN A 38 5.894 -3.321 -8.492 1.00 0.00 H new ATOM 0 HA ASN A 38 7.378 -5.694 -9.232 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.551 -4.156 -10.944 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.358 -2.800 -10.181 1.00 0.00 H new ATOM 0 HD21 ASN A 38 9.932 -3.258 -12.546 1.00 0.00 H new ATOM 0 HD22 ASN A 38 8.606 -2.248 -11.961 1.00 0.00 H new ATOM 420 N ASP A 39 8.866 -3.110 -7.797 1.00 0.00 N ATOM 421 CA ASP A 39 10.077 -2.665 -7.111 1.00 0.00 C ATOM 422 C ASP A 39 10.358 -3.521 -5.887 1.00 0.00 C ATOM 423 O ASP A 39 11.451 -4.069 -5.742 1.00 0.00 O ATOM 424 CB ASP A 39 9.945 -1.196 -6.691 1.00 0.00 C ATOM 425 CG ASP A 39 11.147 -0.697 -5.913 1.00 0.00 C ATOM 426 OD1 ASP A 39 12.114 -0.231 -6.544 1.00 0.00 O ATOM 427 OD2 ASP A 39 11.119 -0.749 -4.664 1.00 0.00 O ATOM 0 H ASP A 39 8.140 -2.397 -7.865 1.00 0.00 H new ATOM 0 HA ASP A 39 10.910 -2.768 -7.807 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.812 -0.579 -7.580 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.049 -1.076 -6.082 1.00 0.00 H new ATOM 432 N ALA A 40 9.368 -3.649 -5.017 1.00 0.00 N ATOM 433 CA ALA A 40 9.533 -4.428 -3.803 1.00 0.00 C ATOM 434 C ALA A 40 9.402 -5.920 -4.078 1.00 0.00 C ATOM 435 O ALA A 40 9.850 -6.747 -3.283 1.00 0.00 O ATOM 436 CB ALA A 40 8.530 -3.995 -2.746 1.00 0.00 C ATOM 0 H ALA A 40 8.447 -3.225 -5.129 1.00 0.00 H new ATOM 0 HA ALA A 40 10.539 -4.243 -3.427 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.671 -4.591 -1.845 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.681 -2.941 -2.511 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.518 -4.141 -3.123 1.00 0.00 H new ATOM 442 N GLY A 41 8.802 -6.254 -5.217 1.00 0.00 N ATOM 443 CA GLY A 41 8.578 -7.644 -5.566 1.00 0.00 C ATOM 444 C GLY A 41 7.502 -8.269 -4.704 1.00 0.00 C ATOM 445 O GLY A 41 7.621 -9.418 -4.281 1.00 0.00 O ATOM 0 H GLY A 41 8.466 -5.582 -5.907 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.291 -7.715 -6.615 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.507 -8.203 -5.451 1.00 0.00 H new ATOM 449 N VAL A 42 6.450 -7.503 -4.450 1.00 0.00 N ATOM 450 CA VAL A 42 5.394 -7.917 -3.535 1.00 0.00 C ATOM 451 C VAL A 42 4.029 -7.824 -4.195 1.00 0.00 C ATOM 452 O VAL A 42 3.878 -7.217 -5.251 1.00 0.00 O ATOM 453 CB VAL A 42 5.363 -7.027 -2.273 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.656 -7.145 -1.483 1.00 0.00 C ATOM 455 CG2 VAL A 42 5.084 -5.576 -2.647 1.00 0.00 C ATOM 0 H VAL A 42 6.304 -6.584 -4.868 1.00 0.00 H new ATOM 0 HA VAL A 42 5.611 -8.949 -3.260 1.00 0.00 H new ATOM 0 HB VAL A 42 4.553 -7.378 -1.634 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.603 -6.507 -0.601 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.800 -8.180 -1.174 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.493 -6.833 -2.107 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.066 -4.965 -1.745 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.867 -5.215 -3.314 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.119 -5.509 -3.150 1.00 0.00 H new ATOM 465 N ARG A 43 3.048 -8.444 -3.570 1.00 0.00 N ATOM 466 CA ARG A 43 1.658 -8.227 -3.924 1.00 0.00 C ATOM 467 C ARG A 43 0.997 -7.353 -2.872 1.00 0.00 C ATOM 468 O ARG A 43 1.188 -7.562 -1.673 1.00 0.00 O ATOM 469 CB ARG A 43 0.904 -9.556 -4.039 1.00 0.00 C ATOM 470 CG ARG A 43 -0.614 -9.397 -4.082 1.00 0.00 C ATOM 471 CD ARG A 43 -1.321 -10.743 -4.160 1.00 0.00 C ATOM 472 NE ARG A 43 -1.029 -11.446 -5.410 1.00 0.00 N ATOM 473 CZ ARG A 43 -1.968 -11.889 -6.249 1.00 0.00 C ATOM 474 NH1 ARG A 43 -3.252 -11.739 -5.954 1.00 0.00 N ATOM 475 NH2 ARG A 43 -1.616 -12.510 -7.368 1.00 0.00 N ATOM 0 H ARG A 43 3.189 -9.107 -2.808 1.00 0.00 H new ATOM 0 HA ARG A 43 1.623 -7.730 -4.894 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.232 -10.073 -4.941 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.171 -10.190 -3.193 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.949 -8.861 -3.194 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.892 -8.790 -4.944 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.015 -11.362 -3.316 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.397 -10.593 -4.072 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.052 -11.607 -5.654 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.525 -11.284 -5.083 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.966 -12.079 -6.598 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.629 -12.648 -7.586 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.332 -12.849 -8.010 1.00 0.00 H new ATOM 489 N ILE A 44 0.235 -6.377 -3.328 1.00 0.00 N ATOM 490 CA ILE A 44 -0.533 -5.527 -2.440 1.00 0.00 C ATOM 491 C ILE A 44 -2.017 -5.731 -2.713 1.00 0.00 C ATOM 492 O ILE A 44 -2.527 -5.322 -3.755 1.00 0.00 O ATOM 493 CB ILE A 44 -0.165 -4.039 -2.631 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.294 -3.798 -2.237 1.00 0.00 C ATOM 495 CG2 ILE A 44 -1.090 -3.144 -1.816 1.00 0.00 C ATOM 496 CD1 ILE A 44 1.835 -2.463 -2.699 1.00 0.00 C ATOM 0 H ILE A 44 0.132 -6.152 -4.318 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.301 -5.800 -1.411 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.289 -3.788 -3.684 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.384 -3.861 -1.153 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.910 -4.594 -2.654 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.812 -2.101 -1.966 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -2.120 -3.295 -2.139 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.001 -3.395 -0.759 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.874 -2.363 -2.384 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.778 -2.404 -3.786 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.243 -1.659 -2.261 1.00 0.00 H new ATOM 508 N GLN A 45 -2.697 -6.381 -1.785 1.00 0.00 N ATOM 509 CA GLN A 45 -4.105 -6.698 -1.957 1.00 0.00 C ATOM 510 C GLN A 45 -4.929 -6.021 -0.868 1.00 0.00 C ATOM 511 O GLN A 45 -4.879 -6.414 0.291 1.00 0.00 O ATOM 512 CB GLN A 45 -4.303 -8.216 -1.921 1.00 0.00 C ATOM 513 CG GLN A 45 -5.691 -8.679 -2.345 1.00 0.00 C ATOM 514 CD GLN A 45 -6.041 -8.270 -3.764 1.00 0.00 C ATOM 515 OE1 GLN A 45 -5.728 -8.975 -4.726 1.00 0.00 O ATOM 516 NE2 GLN A 45 -6.721 -7.143 -3.905 1.00 0.00 N ATOM 0 H GLN A 45 -2.297 -6.700 -0.903 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.443 -6.326 -2.924 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.563 -8.682 -2.572 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.108 -8.572 -0.909 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.748 -9.764 -2.260 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -6.431 -8.266 -1.660 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.962 -6.586 -3.085 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -7.004 -6.831 -4.834 1.00 0.00 H new ATOM 525 N PHE A 46 -5.656 -4.978 -1.245 1.00 0.00 N ATOM 526 CA PHE A 46 -6.492 -4.245 -0.300 1.00 0.00 C ATOM 527 C PHE A 46 -7.616 -5.126 0.222 1.00 0.00 C ATOM 528 O PHE A 46 -8.251 -5.855 -0.541 1.00 0.00 O ATOM 529 CB PHE A 46 -7.090 -3.000 -0.958 1.00 0.00 C ATOM 530 CG PHE A 46 -6.072 -1.969 -1.348 1.00 0.00 C ATOM 531 CD1 PHE A 46 -5.375 -2.082 -2.539 1.00 0.00 C ATOM 532 CD2 PHE A 46 -5.813 -0.887 -0.523 1.00 0.00 C ATOM 533 CE1 PHE A 46 -4.440 -1.133 -2.898 1.00 0.00 C ATOM 534 CE2 PHE A 46 -4.879 0.064 -0.878 1.00 0.00 C ATOM 535 CZ PHE A 46 -4.192 -0.059 -2.067 1.00 0.00 C ATOM 0 H PHE A 46 -5.685 -4.619 -2.199 1.00 0.00 H new ATOM 0 HA PHE A 46 -5.859 -3.941 0.534 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.645 -3.302 -1.846 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.806 -2.548 -0.272 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.565 -2.920 -3.193 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.349 -0.787 0.409 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.902 -1.230 -3.829 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.686 0.903 -0.226 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.461 0.684 -2.348 1.00 0.00 H new ATOM 545 N LYS A 47 -7.849 -5.056 1.523 1.00 0.00 N ATOM 546 CA LYS A 47 -8.929 -5.798 2.151 1.00 0.00 C ATOM 547 C LYS A 47 -10.249 -5.061 2.007 1.00 0.00 C ATOM 548 O LYS A 47 -10.282 -3.827 1.919 1.00 0.00 O ATOM 549 CB LYS A 47 -8.634 -6.031 3.632 1.00 0.00 C ATOM 550 CG LYS A 47 -7.669 -7.173 3.889 1.00 0.00 C ATOM 551 CD LYS A 47 -7.416 -7.354 5.373 1.00 0.00 C ATOM 552 CE LYS A 47 -6.738 -8.680 5.665 1.00 0.00 C ATOM 553 NZ LYS A 47 -6.377 -8.809 7.100 1.00 0.00 N ATOM 0 H LYS A 47 -7.300 -4.488 2.168 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.006 -6.761 1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.223 -5.117 4.060 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.570 -6.234 4.152 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -8.073 -8.095 3.471 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.726 -6.978 3.378 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.793 -6.538 5.739 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -8.361 -7.301 5.913 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.401 -9.498 5.382 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.840 -8.772 5.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.947 -9.741 7.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.698 -8.064 7.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.233 -8.713 7.683 1.00 0.00 H new ATOM 650 N GLU A 55 -8.890 5.169 6.861 1.00 0.00 N ATOM 651 CA GLU A 55 -7.797 4.431 6.261 1.00 0.00 C ATOM 652 C GLU A 55 -8.226 3.002 5.950 1.00 0.00 C ATOM 653 O GLU A 55 -8.950 2.370 6.716 1.00 0.00 O ATOM 654 CB GLU A 55 -6.573 4.460 7.180 1.00 0.00 C ATOM 655 CG GLU A 55 -6.004 5.861 7.347 1.00 0.00 C ATOM 656 CD GLU A 55 -4.841 5.932 8.314 1.00 0.00 C ATOM 657 OE1 GLU A 55 -3.701 5.615 7.911 1.00 0.00 O ATOM 658 OE2 GLU A 55 -5.054 6.351 9.469 1.00 0.00 O ATOM 0 HA GLU A 55 -7.522 4.907 5.319 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -6.847 4.064 8.158 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.803 3.804 6.775 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -5.680 6.231 6.374 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.795 6.526 7.693 1.00 0.00 H new ATOM 665 N LYS A 56 -7.800 2.528 4.795 1.00 0.00 N ATOM 666 CA LYS A 56 -8.085 1.179 4.341 1.00 0.00 C ATOM 667 C LYS A 56 -6.948 0.274 4.781 1.00 0.00 C ATOM 668 O LYS A 56 -5.944 0.754 5.298 1.00 0.00 O ATOM 669 CB LYS A 56 -8.186 1.174 2.809 1.00 0.00 C ATOM 670 CG LYS A 56 -9.237 0.229 2.245 1.00 0.00 C ATOM 671 CD LYS A 56 -9.424 0.442 0.750 1.00 0.00 C ATOM 672 CE LYS A 56 -10.548 -0.420 0.193 1.00 0.00 C ATOM 673 NZ LYS A 56 -10.125 -1.828 -0.020 1.00 0.00 N ATOM 0 H LYS A 56 -7.241 3.073 4.139 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.026 0.826 4.764 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -8.407 2.186 2.470 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -7.214 0.904 2.395 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -8.941 -0.803 2.434 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -10.185 0.387 2.759 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -9.642 1.492 0.557 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.495 0.208 0.230 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -11.395 -0.397 0.879 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -10.892 0.001 -0.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -10.963 -2.421 -0.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -9.495 -1.880 -0.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -9.620 -2.170 0.823 1.00 0.00 H new ATOM 687 N ILE A 57 -7.092 -1.021 4.593 1.00 0.00 N ATOM 688 CA ILE A 57 -6.000 -1.928 4.888 1.00 0.00 C ATOM 689 C ILE A 57 -5.490 -2.573 3.616 1.00 0.00 C ATOM 690 O ILE A 57 -6.213 -3.310 2.941 1.00 0.00 O ATOM 691 CB ILE A 57 -6.397 -3.030 5.889 1.00 0.00 C ATOM 692 CG1 ILE A 57 -6.897 -2.414 7.204 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.217 -3.955 6.154 1.00 0.00 C ATOM 694 CD1 ILE A 57 -5.862 -1.563 7.916 1.00 0.00 C ATOM 0 H ILE A 57 -7.941 -1.466 4.243 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.215 -1.327 5.347 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.208 -3.613 5.453 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.775 -1.803 6.997 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.216 -3.215 7.871 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.513 -4.728 6.863 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -4.903 -4.420 5.220 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.390 -3.380 6.569 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.290 -1.163 8.835 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -4.992 -2.174 8.156 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.560 -0.740 7.268 1.00 0.00 H new ATOM 706 N ALA A 58 -4.255 -2.260 3.272 1.00 0.00 N ATOM 707 CA ALA A 58 -3.574 -2.943 2.195 1.00 0.00 C ATOM 708 C ALA A 58 -2.928 -4.195 2.761 1.00 0.00 C ATOM 709 O ALA A 58 -2.429 -4.172 3.883 1.00 0.00 O ATOM 710 CB ALA A 58 -2.535 -2.034 1.552 1.00 0.00 C ATOM 0 H ALA A 58 -3.703 -1.533 3.727 1.00 0.00 H new ATOM 0 HA ALA A 58 -4.286 -3.217 1.417 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.035 -2.568 0.744 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.026 -1.147 1.151 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.800 -1.736 2.300 1.00 0.00 H new ATOM 716 N HIS A 59 -2.957 -5.295 2.039 1.00 0.00 N ATOM 717 CA HIS A 59 -2.354 -6.507 2.551 1.00 0.00 C ATOM 718 C HIS A 59 -1.195 -6.910 1.661 1.00 0.00 C ATOM 719 O HIS A 59 -1.390 -7.336 0.522 1.00 0.00 O ATOM 720 CB HIS A 59 -3.387 -7.634 2.660 1.00 0.00 C ATOM 721 CG HIS A 59 -2.937 -8.792 3.503 1.00 0.00 C ATOM 722 ND1 HIS A 59 -3.148 -8.866 4.866 1.00 0.00 N ATOM 723 CD2 HIS A 59 -2.301 -9.937 3.167 1.00 0.00 C ATOM 724 CE1 HIS A 59 -2.662 -10.003 5.324 1.00 0.00 C ATOM 725 NE2 HIS A 59 -2.145 -10.675 4.314 1.00 0.00 N ATOM 0 H HIS A 59 -3.382 -5.376 1.115 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.977 -6.318 3.556 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.309 -7.229 3.078 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.623 -7.996 1.659 1.00 0.00 H new ATOM 0 HD1 HIS A 59 -3.608 -8.152 5.431 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.975 -10.219 2.177 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -2.684 -10.329 6.353 1.00 0.00 H new ATOM 734 N ILE A 60 0.006 -6.751 2.186 1.00 0.00 N ATOM 735 CA ILE A 60 1.217 -7.059 1.445 1.00 0.00 C ATOM 736 C ILE A 60 1.564 -8.520 1.657 1.00 0.00 C ATOM 737 O ILE A 60 1.268 -9.075 2.710 1.00 0.00 O ATOM 738 CB ILE A 60 2.388 -6.161 1.894 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.980 -4.688 1.798 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.629 -6.431 1.055 1.00 0.00 C ATOM 741 CD1 ILE A 60 3.048 -3.729 2.271 1.00 0.00 C ATOM 0 H ILE A 60 0.170 -6.407 3.132 1.00 0.00 H new ATOM 0 HA ILE A 60 1.043 -6.869 0.386 1.00 0.00 H new ATOM 0 HB ILE A 60 2.629 -6.393 2.931 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.729 -4.457 0.763 1.00 0.00 H new ATOM 0 HG13 ILE A 60 1.077 -4.531 2.388 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.442 -5.786 1.390 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.924 -7.474 1.167 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.411 -6.226 0.007 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.687 -2.705 2.173 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.283 -3.933 3.316 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.945 -3.857 1.666 1.00 0.00 H new ATOM 753 N MET A 61 2.173 -9.139 0.663 1.00 0.00 N ATOM 754 CA MET A 61 2.344 -10.580 0.670 1.00 0.00 C ATOM 755 C MET A 61 3.808 -10.957 0.569 1.00 0.00 C ATOM 756 O MET A 61 4.600 -10.254 -0.062 1.00 0.00 O ATOM 757 CB MET A 61 1.575 -11.189 -0.500 1.00 0.00 C ATOM 758 CG MET A 61 0.094 -10.864 -0.487 1.00 0.00 C ATOM 759 SD MET A 61 -0.859 -11.952 0.587 1.00 0.00 S ATOM 760 CE MET A 61 -2.524 -11.524 0.086 1.00 0.00 C ATOM 0 H MET A 61 2.556 -8.669 -0.157 1.00 0.00 H new ATOM 0 HA MET A 61 1.956 -10.968 1.612 1.00 0.00 H new ATOM 0 HB2 MET A 61 2.009 -10.832 -1.434 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.701 -12.272 -0.483 1.00 0.00 H new ATOM 0 HG2 MET A 61 -0.043 -9.832 -0.163 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.296 -10.933 -1.503 1.00 0.00 H new ATOM 0 HE1 MET A 61 -3.240 -12.004 0.753 1.00 0.00 H new ATOM 0 HE2 MET A 61 -2.652 -10.443 0.134 1.00 0.00 H new ATOM 0 HE3 MET A 61 -2.695 -11.864 -0.935 1.00 0.00 H new ATOM 770 N GLY A 62 4.161 -12.061 1.201 1.00 0.00 N ATOM 771 CA GLY A 62 5.498 -12.585 1.086 1.00 0.00 C ATOM 772 C GLY A 62 6.172 -12.749 2.427 1.00 0.00 C ATOM 773 O GLY A 62 5.552 -13.194 3.393 1.00 0.00 O ATOM 0 H GLY A 62 3.538 -12.607 1.796 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.464 -13.550 0.579 1.00 0.00 H new ATOM 0 HA3 GLY A 62 6.094 -11.918 0.463 1.00 0.00 H new ATOM 777 N PRO A 63 7.450 -12.381 2.513 1.00 0.00 N ATOM 778 CA PRO A 63 8.252 -12.544 3.716 1.00 0.00 C ATOM 779 C PRO A 63 8.198 -11.320 4.626 1.00 0.00 C ATOM 780 O PRO A 63 8.080 -10.204 4.130 1.00 0.00 O ATOM 781 CB PRO A 63 9.656 -12.728 3.149 1.00 0.00 C ATOM 782 CG PRO A 63 9.658 -12.038 1.816 1.00 0.00 C ATOM 783 CD PRO A 63 8.225 -11.760 1.434 1.00 0.00 C ATOM 0 HA PRO A 63 7.906 -13.367 4.341 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.405 -12.296 3.813 1.00 0.00 H new ATOM 0 HB3 PRO A 63 9.898 -13.785 3.041 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.226 -11.109 1.868 1.00 0.00 H new ATOM 0 HG3 PRO A 63 10.139 -12.663 1.064 1.00 0.00 H new ATOM 0 HD2 PRO A 63 8.029 -10.690 1.365 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.978 -12.192 0.464 1.00 0.00 H new ATOM 791 N PRO A 64 8.284 -11.497 5.952 1.00 0.00 N ATOM 792 CA PRO A 64 8.081 -10.405 6.916 1.00 0.00 C ATOM 793 C PRO A 64 8.938 -9.171 6.623 1.00 0.00 C ATOM 794 O PRO A 64 8.420 -8.051 6.560 1.00 0.00 O ATOM 795 CB PRO A 64 8.471 -11.018 8.269 1.00 0.00 C ATOM 796 CG PRO A 64 9.138 -12.317 7.951 1.00 0.00 C ATOM 797 CD PRO A 64 8.594 -12.762 6.622 1.00 0.00 C ATOM 0 HA PRO A 64 7.054 -10.043 6.879 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.142 -10.358 8.818 1.00 0.00 H new ATOM 0 HB3 PRO A 64 7.593 -11.173 8.896 1.00 0.00 H new ATOM 0 HG2 PRO A 64 10.220 -12.197 7.906 1.00 0.00 H new ATOM 0 HG3 PRO A 64 8.931 -13.058 8.723 1.00 0.00 H new ATOM 0 HD2 PRO A 64 9.324 -13.347 6.062 1.00 0.00 H new ATOM 0 HD3 PRO A 64 7.707 -13.385 6.737 1.00 0.00 H new ATOM 805 N ASP A 65 10.233 -9.382 6.400 1.00 0.00 N ATOM 806 CA ASP A 65 11.159 -8.281 6.136 1.00 0.00 C ATOM 807 C ASP A 65 10.794 -7.573 4.839 1.00 0.00 C ATOM 808 O ASP A 65 10.787 -6.342 4.766 1.00 0.00 O ATOM 809 CB ASP A 65 12.600 -8.791 6.057 1.00 0.00 C ATOM 810 CG ASP A 65 13.586 -7.700 5.670 1.00 0.00 C ATOM 811 OD1 ASP A 65 13.754 -7.442 4.462 1.00 0.00 O ATOM 812 OD2 ASP A 65 14.206 -7.100 6.572 1.00 0.00 O ATOM 0 H ASP A 65 10.666 -10.305 6.397 1.00 0.00 H new ATOM 0 HA ASP A 65 11.081 -7.573 6.961 1.00 0.00 H new ATOM 0 HB2 ASP A 65 12.887 -9.209 7.022 1.00 0.00 H new ATOM 0 HB3 ASP A 65 12.656 -9.601 5.329 1.00 0.00 H new ATOM 817 N ARG A 66 10.478 -8.364 3.824 1.00 0.00 N ATOM 818 CA ARG A 66 10.100 -7.834 2.522 1.00 0.00 C ATOM 819 C ARG A 66 8.757 -7.132 2.613 1.00 0.00 C ATOM 820 O ARG A 66 8.536 -6.107 1.968 1.00 0.00 O ATOM 821 CB ARG A 66 10.039 -8.968 1.505 1.00 0.00 C ATOM 822 CG ARG A 66 9.635 -8.552 0.102 1.00 0.00 C ATOM 823 CD ARG A 66 10.613 -7.545 -0.470 1.00 0.00 C ATOM 824 NE ARG A 66 11.998 -8.016 -0.404 1.00 0.00 N ATOM 825 CZ ARG A 66 12.864 -7.933 -1.413 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.476 -7.451 -2.590 1.00 0.00 N ATOM 827 NH2 ARG A 66 14.110 -8.360 -1.250 1.00 0.00 N ATOM 0 H ARG A 66 10.476 -9.383 3.878 1.00 0.00 H new ATOM 0 HA ARG A 66 10.847 -7.109 2.199 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.017 -9.447 1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.334 -9.718 1.862 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.593 -9.430 -0.543 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.634 -8.121 0.121 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.351 -7.337 -1.507 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.525 -6.606 0.076 1.00 0.00 H new ATOM 0 HE ARG A 66 12.320 -8.434 0.469 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.513 -7.143 -2.723 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.142 -7.389 -3.360 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.402 -8.750 -0.354 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.775 -8.298 -2.021 1.00 0.00 H new ATOM 841 N CYS A 67 7.866 -7.691 3.417 1.00 0.00 N ATOM 842 CA CYS A 67 6.586 -7.064 3.686 1.00 0.00 C ATOM 843 C CYS A 67 6.795 -5.686 4.298 1.00 0.00 C ATOM 844 O CYS A 67 6.128 -4.735 3.918 1.00 0.00 O ATOM 845 CB CYS A 67 5.734 -7.934 4.610 1.00 0.00 C ATOM 846 SG CYS A 67 5.221 -9.508 3.880 1.00 0.00 S ATOM 0 H CYS A 67 8.009 -8.581 3.895 1.00 0.00 H new ATOM 0 HA CYS A 67 6.054 -6.953 2.741 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.296 -8.135 5.522 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.845 -7.374 4.901 1.00 0.00 H new ATOM 0 HG CYS A 67 6.270 -10.237 3.638 1.00 0.00 H new ATOM 852 N GLU A 68 7.739 -5.574 5.228 1.00 0.00 N ATOM 853 CA GLU A 68 8.062 -4.282 5.828 1.00 0.00 C ATOM 854 C GLU A 68 8.792 -3.379 4.839 1.00 0.00 C ATOM 855 O GLU A 68 8.653 -2.161 4.892 1.00 0.00 O ATOM 856 CB GLU A 68 8.899 -4.449 7.093 1.00 0.00 C ATOM 857 CG GLU A 68 8.115 -4.985 8.275 1.00 0.00 C ATOM 858 CD GLU A 68 8.887 -4.871 9.572 1.00 0.00 C ATOM 859 OE1 GLU A 68 9.689 -5.773 9.881 1.00 0.00 O ATOM 860 OE2 GLU A 68 8.703 -3.860 10.283 1.00 0.00 O ATOM 0 H GLU A 68 8.291 -6.356 5.581 1.00 0.00 H new ATOM 0 HA GLU A 68 7.117 -3.811 6.098 1.00 0.00 H new ATOM 0 HB2 GLU A 68 9.729 -5.123 6.883 1.00 0.00 H new ATOM 0 HB3 GLU A 68 9.332 -3.485 7.362 1.00 0.00 H new ATOM 0 HG2 GLU A 68 7.176 -4.439 8.364 1.00 0.00 H new ATOM 0 HG3 GLU A 68 7.860 -6.030 8.096 1.00 0.00 H new ATOM 867 N HIS A 69 9.574 -3.969 3.945 1.00 0.00 N ATOM 868 CA HIS A 69 10.230 -3.202 2.888 1.00 0.00 C ATOM 869 C HIS A 69 9.169 -2.569 1.991 1.00 0.00 C ATOM 870 O HIS A 69 9.269 -1.406 1.601 1.00 0.00 O ATOM 871 CB HIS A 69 11.157 -4.110 2.067 1.00 0.00 C ATOM 872 CG HIS A 69 12.001 -3.387 1.055 1.00 0.00 C ATOM 873 ND1 HIS A 69 13.372 -3.332 1.130 1.00 0.00 N ATOM 874 CD2 HIS A 69 11.664 -2.725 -0.079 1.00 0.00 C ATOM 875 CE1 HIS A 69 13.844 -2.667 0.093 1.00 0.00 C ATOM 876 NE2 HIS A 69 12.828 -2.288 -0.661 1.00 0.00 N ATOM 0 H HIS A 69 9.770 -4.970 3.928 1.00 0.00 H new ATOM 0 HA HIS A 69 10.836 -2.415 3.336 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.813 -4.650 2.749 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.551 -4.855 1.551 1.00 0.00 H new ATOM 0 HD2 HIS A 69 10.664 -2.570 -0.455 1.00 0.00 H new ATOM 0 HE1 HIS A 69 14.886 -2.466 -0.106 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.897 -1.759 -1.530 1.00 0.00 H new ATOM 885 N ALA A 70 8.147 -3.351 1.681 1.00 0.00 N ATOM 886 CA ALA A 70 7.035 -2.880 0.875 1.00 0.00 C ATOM 887 C ALA A 70 6.155 -1.925 1.679 1.00 0.00 C ATOM 888 O ALA A 70 5.608 -0.961 1.140 1.00 0.00 O ATOM 889 CB ALA A 70 6.236 -4.070 0.369 1.00 0.00 C ATOM 0 H ALA A 70 8.066 -4.323 1.979 1.00 0.00 H new ATOM 0 HA ALA A 70 7.420 -2.328 0.018 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.401 -3.717 -0.236 1.00 0.00 H new ATOM 0 HB2 ALA A 70 6.879 -4.709 -0.237 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.854 -4.639 1.217 1.00 0.00 H new ATOM 895 N ALA A 71 6.036 -2.202 2.977 1.00 0.00 N ATOM 896 CA ALA A 71 5.300 -1.348 3.893 1.00 0.00 C ATOM 897 C ALA A 71 5.945 0.022 3.943 1.00 0.00 C ATOM 898 O ALA A 71 5.266 1.038 3.995 1.00 0.00 O ATOM 899 CB ALA A 71 5.266 -1.957 5.289 1.00 0.00 C ATOM 0 H ALA A 71 6.448 -3.025 3.417 1.00 0.00 H new ATOM 0 HA ALA A 71 4.275 -1.254 3.534 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.710 -1.301 5.959 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.779 -2.932 5.249 1.00 0.00 H new ATOM 0 HB3 ALA A 71 6.284 -2.075 5.659 1.00 0.00 H new ATOM 905 N ARG A 72 7.271 0.022 3.917 1.00 0.00 N ATOM 906 CA ARG A 72 8.057 1.243 3.924 1.00 0.00 C ATOM 907 C ARG A 72 7.731 2.092 2.703 1.00 0.00 C ATOM 908 O ARG A 72 7.493 3.294 2.817 1.00 0.00 O ATOM 909 CB ARG A 72 9.548 0.892 3.931 1.00 0.00 C ATOM 910 CG ARG A 72 10.473 2.097 4.010 1.00 0.00 C ATOM 911 CD ARG A 72 11.931 1.687 3.869 1.00 0.00 C ATOM 912 NE ARG A 72 12.336 0.728 4.897 1.00 0.00 N ATOM 913 CZ ARG A 72 13.245 -0.230 4.707 1.00 0.00 C ATOM 914 NH1 ARG A 72 13.831 -0.367 3.524 1.00 0.00 N ATOM 915 NH2 ARG A 72 13.565 -1.051 5.702 1.00 0.00 N ATOM 0 H ARG A 72 7.832 -0.830 3.890 1.00 0.00 H new ATOM 0 HA ARG A 72 7.814 1.815 4.819 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.751 0.236 4.778 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.781 0.328 3.028 1.00 0.00 H new ATOM 0 HG2 ARG A 72 10.216 2.807 3.224 1.00 0.00 H new ATOM 0 HG3 ARG A 72 10.327 2.608 4.962 1.00 0.00 H new ATOM 0 HD2 ARG A 72 12.090 1.250 2.883 1.00 0.00 H new ATOM 0 HD3 ARG A 72 12.564 2.573 3.931 1.00 0.00 H new ATOM 0 HE ARG A 72 11.897 0.796 5.815 1.00 0.00 H new ATOM 0 HH11 ARG A 72 13.587 0.261 2.758 1.00 0.00 H new ATOM 0 HH12 ARG A 72 14.526 -1.100 3.381 1.00 0.00 H new ATOM 0 HH21 ARG A 72 13.116 -0.949 6.612 1.00 0.00 H new ATOM 0 HH22 ARG A 72 14.260 -1.783 5.556 1.00 0.00 H new ATOM 929 N ILE A 73 7.716 1.447 1.542 1.00 0.00 N ATOM 930 CA ILE A 73 7.408 2.108 0.279 1.00 0.00 C ATOM 931 C ILE A 73 6.039 2.790 0.332 1.00 0.00 C ATOM 932 O ILE A 73 5.904 3.968 -0.012 1.00 0.00 O ATOM 933 CB ILE A 73 7.444 1.089 -0.886 1.00 0.00 C ATOM 934 CG1 ILE A 73 8.853 0.504 -1.042 1.00 0.00 C ATOM 935 CG2 ILE A 73 6.991 1.727 -2.189 1.00 0.00 C ATOM 936 CD1 ILE A 73 8.969 -0.523 -2.149 1.00 0.00 C ATOM 0 H ILE A 73 7.917 0.451 1.450 1.00 0.00 H new ATOM 0 HA ILE A 73 8.166 2.873 0.109 1.00 0.00 H new ATOM 0 HB ILE A 73 6.752 0.282 -0.647 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.554 1.316 -1.237 1.00 0.00 H new ATOM 0 HG13 ILE A 73 9.152 0.044 -0.100 1.00 0.00 H new ATOM 0 HG21 ILE A 73 7.027 0.987 -2.988 1.00 0.00 H new ATOM 0 HG22 ILE A 73 5.970 2.093 -2.079 1.00 0.00 H new ATOM 0 HG23 ILE A 73 7.650 2.559 -2.435 1.00 0.00 H new ATOM 0 HD11 ILE A 73 9.994 -0.891 -2.198 1.00 0.00 H new ATOM 0 HD12 ILE A 73 8.294 -1.355 -1.946 1.00 0.00 H new ATOM 0 HD13 ILE A 73 8.702 -0.064 -3.101 1.00 0.00 H new ATOM 948 N ILE A 74 5.038 2.050 0.788 1.00 0.00 N ATOM 949 CA ILE A 74 3.680 2.573 0.889 1.00 0.00 C ATOM 950 C ILE A 74 3.590 3.660 1.961 1.00 0.00 C ATOM 951 O ILE A 74 3.023 4.728 1.734 1.00 0.00 O ATOM 952 CB ILE A 74 2.675 1.444 1.215 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.732 0.359 0.140 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.262 2.000 1.334 1.00 0.00 C ATOM 955 CD1 ILE A 74 1.937 -0.879 0.492 1.00 0.00 C ATOM 0 H ILE A 74 5.140 1.083 1.095 1.00 0.00 H new ATOM 0 HA ILE A 74 3.425 3.007 -0.078 1.00 0.00 H new ATOM 0 HB ILE A 74 2.950 1.003 2.173 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.357 0.768 -0.798 1.00 0.00 H new ATOM 0 HG13 ILE A 74 3.772 0.078 -0.028 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.570 1.190 1.564 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.229 2.742 2.132 1.00 0.00 H new ATOM 0 HG23 ILE A 74 0.974 2.467 0.392 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.022 -1.607 -0.315 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.326 -1.312 1.414 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.890 -0.611 0.631 1.00 0.00 H new ATOM 967 N ASN A 75 4.179 3.379 3.116 1.00 0.00 N ATOM 968 CA ASN A 75 4.132 4.283 4.267 1.00 0.00 C ATOM 969 C ASN A 75 4.768 5.624 3.936 1.00 0.00 C ATOM 970 O ASN A 75 4.232 6.679 4.275 1.00 0.00 O ATOM 971 CB ASN A 75 4.864 3.653 5.454 1.00 0.00 C ATOM 972 CG ASN A 75 4.592 4.367 6.766 1.00 0.00 C ATOM 973 OD1 ASN A 75 3.535 4.970 6.956 1.00 0.00 O ATOM 974 ND2 ASN A 75 5.539 4.284 7.690 1.00 0.00 N ATOM 0 H ASN A 75 4.703 2.520 3.285 1.00 0.00 H new ATOM 0 HA ASN A 75 3.086 4.449 4.524 1.00 0.00 H new ATOM 0 HB2 ASN A 75 4.564 2.609 5.546 1.00 0.00 H new ATOM 0 HB3 ASN A 75 5.936 3.661 5.258 1.00 0.00 H new ATOM 0 HD21 ASN A 75 5.406 4.729 8.598 1.00 0.00 H new ATOM 0 HD22 ASN A 75 6.401 3.775 7.493 1.00 0.00 H new ATOM 981 N ASP A 76 5.916 5.570 3.272 1.00 0.00 N ATOM 982 CA ASP A 76 6.629 6.774 2.852 1.00 0.00 C ATOM 983 C ASP A 76 5.773 7.608 1.903 1.00 0.00 C ATOM 984 O ASP A 76 5.732 8.834 2.005 1.00 0.00 O ATOM 985 CB ASP A 76 7.956 6.409 2.182 1.00 0.00 C ATOM 986 CG ASP A 76 8.671 7.618 1.610 1.00 0.00 C ATOM 987 OD1 ASP A 76 9.353 8.330 2.372 1.00 0.00 O ATOM 988 OD2 ASP A 76 8.559 7.852 0.390 1.00 0.00 O ATOM 0 H ASP A 76 6.378 4.699 3.010 1.00 0.00 H new ATOM 0 HA ASP A 76 6.839 7.368 3.741 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.603 5.919 2.909 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.771 5.690 1.384 1.00 0.00 H new ATOM 993 N LEU A 77 5.079 6.933 0.995 1.00 0.00 N ATOM 994 CA LEU A 77 4.176 7.603 0.062 1.00 0.00 C ATOM 995 C LEU A 77 3.071 8.327 0.834 1.00 0.00 C ATOM 996 O LEU A 77 2.772 9.493 0.572 1.00 0.00 O ATOM 997 CB LEU A 77 3.577 6.571 -0.912 1.00 0.00 C ATOM 998 CG LEU A 77 2.779 7.130 -2.104 1.00 0.00 C ATOM 999 CD1 LEU A 77 2.675 6.081 -3.199 1.00 0.00 C ATOM 1000 CD2 LEU A 77 1.382 7.563 -1.682 1.00 0.00 C ATOM 0 H LEU A 77 5.123 5.920 0.883 1.00 0.00 H new ATOM 0 HA LEU A 77 4.732 8.342 -0.514 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.390 5.960 -1.303 1.00 0.00 H new ATOM 0 HB3 LEU A 77 2.923 5.907 -0.346 1.00 0.00 H new ATOM 0 HG LEU A 77 3.311 8.004 -2.480 1.00 0.00 H new ATOM 0 HD11 LEU A 77 2.109 6.486 -4.038 1.00 0.00 H new ATOM 0 HD12 LEU A 77 3.675 5.805 -3.535 1.00 0.00 H new ATOM 0 HD13 LEU A 77 2.167 5.198 -2.810 1.00 0.00 H new ATOM 0 HD21 LEU A 77 0.845 7.953 -2.547 1.00 0.00 H new ATOM 0 HD22 LEU A 77 0.843 6.707 -1.276 1.00 0.00 H new ATOM 0 HD23 LEU A 77 1.456 8.340 -0.921 1.00 0.00 H new ATOM 1012 N LEU A 78 2.489 7.627 1.798 1.00 0.00 N ATOM 1013 CA LEU A 78 1.399 8.169 2.603 1.00 0.00 C ATOM 1014 C LEU A 78 1.892 9.297 3.505 1.00 0.00 C ATOM 1015 O LEU A 78 1.134 10.198 3.856 1.00 0.00 O ATOM 1016 CB LEU A 78 0.785 7.057 3.456 1.00 0.00 C ATOM 1017 CG LEU A 78 0.354 5.811 2.683 1.00 0.00 C ATOM 1018 CD1 LEU A 78 -0.159 4.745 3.635 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.706 6.161 1.652 1.00 0.00 C ATOM 0 H LEU A 78 2.756 6.674 2.044 1.00 0.00 H new ATOM 0 HA LEU A 78 0.644 8.574 1.929 1.00 0.00 H new ATOM 0 HB2 LEU A 78 1.508 6.762 4.216 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -0.082 7.459 3.980 1.00 0.00 H new ATOM 0 HG LEU A 78 1.224 5.414 2.159 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.461 3.865 3.067 1.00 0.00 H new ATOM 0 HD12 LEU A 78 0.631 4.472 4.335 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.015 5.132 4.187 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -1.000 5.261 1.112 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.576 6.583 2.154 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.303 6.890 0.949 1.00 0.00 H new