USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=5 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 Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 21 SER OG : rot 180:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.495 K(o=-0.5,f=-5.7!) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 45 GLN : amide:sc= -2.13! C(o=-2.1!,f=-8.8!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 169:sc=-0.00571 (180deg=-0.125) USER MOD Single : A 59 HIS : no HD1:sc= -0.0969 X(o=-0.097,f=0.0065) USER MOD Single : A 61 MET CE :methyl -141:sc= -0.176 (180deg=-0.967) USER MOD Single : A 67 CYS SG : rot -56:sc= 0.419 USER MOD Single : A 69 HIS : no HD1:sc= -0.473 X(o=-0.47,f=-0.033) USER MOD Single : A 75 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.482 -8.346 6.270 1.00 0.00 N ATOM 9 CA ILE A 13 1.066 -7.289 7.182 1.00 0.00 C ATOM 10 C ILE A 13 -0.080 -6.467 6.609 1.00 0.00 C ATOM 11 O ILE A 13 -0.179 -6.269 5.394 1.00 0.00 O ATOM 12 CB ILE A 13 2.229 -6.331 7.521 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.816 -5.724 6.249 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.312 -7.040 8.315 1.00 0.00 C ATOM 15 CD1 ILE A 13 4.025 -4.857 6.508 1.00 0.00 C ATOM 0 HA ILE A 13 0.735 -7.793 8.090 1.00 0.00 H new ATOM 0 HB ILE A 13 1.827 -5.527 8.138 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.092 -6.526 5.565 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.050 -5.129 5.751 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.117 -6.340 8.538 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.891 -7.419 9.247 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.706 -7.871 7.731 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.394 -4.456 5.564 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.748 -4.035 7.168 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.806 -5.453 6.979 1.00 0.00 H new ATOM 27 N ASP A 14 -0.955 -6.021 7.495 1.00 0.00 N ATOM 28 CA ASP A 14 -2.050 -5.139 7.135 1.00 0.00 C ATOM 29 C ASP A 14 -1.674 -3.692 7.438 1.00 0.00 C ATOM 30 O ASP A 14 -1.329 -3.345 8.567 1.00 0.00 O ATOM 31 CB ASP A 14 -3.338 -5.541 7.873 1.00 0.00 C ATOM 32 CG ASP A 14 -3.160 -5.675 9.377 1.00 0.00 C ATOM 33 OD1 ASP A 14 -2.632 -6.715 9.824 1.00 0.00 O ATOM 34 OD2 ASP A 14 -3.554 -4.752 10.122 1.00 0.00 O ATOM 0 H ASP A 14 -0.925 -6.261 8.486 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.239 -5.231 6.065 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.110 -4.798 7.671 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.696 -6.489 7.472 1.00 0.00 H new ATOM 39 N VAL A 15 -1.714 -2.863 6.411 1.00 0.00 N ATOM 40 CA VAL A 15 -1.282 -1.479 6.520 1.00 0.00 C ATOM 41 C VAL A 15 -2.409 -0.502 6.209 1.00 0.00 C ATOM 42 O VAL A 15 -3.039 -0.574 5.152 1.00 0.00 O ATOM 43 CB VAL A 15 -0.083 -1.184 5.592 1.00 0.00 C ATOM 44 CG1 VAL A 15 1.219 -1.254 6.374 1.00 0.00 C ATOM 45 CG2 VAL A 15 -0.042 -2.157 4.426 1.00 0.00 C ATOM 0 H VAL A 15 -2.044 -3.126 5.483 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.975 -1.338 7.556 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.206 -0.177 5.193 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.056 -1.044 5.707 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.201 -0.517 7.177 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.335 -2.251 6.799 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.812 -1.926 3.789 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.052 -3.175 4.805 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.961 -2.069 3.846 1.00 0.00 H new ATOM 55 N PRO A 16 -2.676 0.424 7.137 1.00 0.00 N ATOM 56 CA PRO A 16 -3.703 1.452 6.970 1.00 0.00 C ATOM 57 C PRO A 16 -3.319 2.476 5.906 1.00 0.00 C ATOM 58 O PRO A 16 -2.469 3.338 6.132 1.00 0.00 O ATOM 59 CB PRO A 16 -3.793 2.120 8.352 1.00 0.00 C ATOM 60 CG PRO A 16 -3.012 1.247 9.277 1.00 0.00 C ATOM 61 CD PRO A 16 -1.996 0.540 8.430 1.00 0.00 C ATOM 0 HA PRO A 16 -4.649 1.026 6.636 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.382 3.129 8.326 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.830 2.207 8.678 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.527 1.839 10.054 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.663 0.533 9.781 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.070 1.109 8.350 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.737 -0.436 8.840 1.00 0.00 H new ATOM 69 N VAL A 17 -3.942 2.368 4.747 1.00 0.00 N ATOM 70 CA VAL A 17 -3.702 3.296 3.660 1.00 0.00 C ATOM 71 C VAL A 17 -4.907 4.235 3.506 1.00 0.00 C ATOM 72 O VAL A 17 -6.022 3.802 3.205 1.00 0.00 O ATOM 73 CB VAL A 17 -3.386 2.550 2.337 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.549 1.675 1.898 1.00 0.00 C ATOM 75 CG2 VAL A 17 -2.991 3.533 1.245 1.00 0.00 C ATOM 0 H VAL A 17 -4.624 1.640 4.534 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.824 3.896 3.899 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.538 1.891 2.521 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.292 1.168 0.968 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.758 0.934 2.670 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.432 2.295 1.741 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.774 2.988 0.326 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.811 4.230 1.069 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.105 4.086 1.557 1.00 0.00 H new ATOM 85 N PRO A 18 -4.706 5.529 3.782 1.00 0.00 N ATOM 86 CA PRO A 18 -5.781 6.532 3.756 1.00 0.00 C ATOM 87 C PRO A 18 -6.437 6.661 2.396 1.00 0.00 C ATOM 88 O PRO A 18 -5.758 6.855 1.397 1.00 0.00 O ATOM 89 CB PRO A 18 -5.070 7.833 4.115 1.00 0.00 C ATOM 90 CG PRO A 18 -3.823 7.414 4.809 1.00 0.00 C ATOM 91 CD PRO A 18 -3.419 6.120 4.165 1.00 0.00 C ATOM 0 HA PRO A 18 -6.588 6.262 4.437 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.847 8.419 3.224 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.690 8.456 4.760 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.042 8.167 4.700 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.994 7.284 5.878 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.776 6.283 3.300 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.870 5.480 4.855 1.00 0.00 H new ATOM 99 N ARG A 19 -7.768 6.601 2.392 1.00 0.00 N ATOM 100 CA ARG A 19 -8.568 6.541 1.166 1.00 0.00 C ATOM 101 C ARG A 19 -8.275 7.703 0.216 1.00 0.00 C ATOM 102 O ARG A 19 -8.385 7.553 -0.999 1.00 0.00 O ATOM 103 CB ARG A 19 -10.056 6.494 1.517 1.00 0.00 C ATOM 104 CG ARG A 19 -10.434 5.255 2.317 1.00 0.00 C ATOM 105 CD ARG A 19 -11.902 5.243 2.707 1.00 0.00 C ATOM 106 NE ARG A 19 -12.213 4.132 3.613 1.00 0.00 N ATOM 107 CZ ARG A 19 -13.434 3.857 4.073 1.00 0.00 C ATOM 108 NH1 ARG A 19 -14.468 4.610 3.721 1.00 0.00 N ATOM 109 NH2 ARG A 19 -13.612 2.824 4.890 1.00 0.00 N ATOM 0 H ARG A 19 -8.327 6.593 3.245 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.289 5.629 0.639 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.318 7.384 2.089 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.642 6.521 0.599 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.210 4.364 1.730 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.821 5.206 3.217 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.159 6.187 3.187 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.516 5.164 1.810 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.445 3.530 3.911 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -14.331 5.404 3.095 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -15.400 4.395 4.076 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.817 2.246 5.162 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.544 2.609 5.245 1.00 0.00 H new ATOM 123 N HIS A 20 -7.894 8.852 0.764 1.00 0.00 N ATOM 124 CA HIS A 20 -7.513 9.996 -0.065 1.00 0.00 C ATOM 125 C HIS A 20 -6.164 9.747 -0.730 1.00 0.00 C ATOM 126 O HIS A 20 -5.925 10.167 -1.861 1.00 0.00 O ATOM 127 CB HIS A 20 -7.422 11.282 0.762 1.00 0.00 C ATOM 128 CG HIS A 20 -8.724 11.748 1.334 1.00 0.00 C ATOM 129 ND1 HIS A 20 -8.836 12.272 2.601 1.00 0.00 N ATOM 130 CD2 HIS A 20 -9.965 11.798 0.797 1.00 0.00 C ATOM 131 CE1 HIS A 20 -10.090 12.617 2.824 1.00 0.00 C ATOM 132 NE2 HIS A 20 -10.798 12.343 1.746 1.00 0.00 N ATOM 0 H HIS A 20 -7.840 9.018 1.769 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.287 10.115 -0.823 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -6.717 11.124 1.578 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -7.012 12.073 0.135 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -10.249 11.471 -0.192 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -10.472 13.051 3.736 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -11.798 12.508 1.634 1.00 0.00 H new ATOM 141 N SER A 21 -5.290 9.053 -0.020 1.00 0.00 N ATOM 142 CA SER A 21 -3.930 8.830 -0.476 1.00 0.00 C ATOM 143 C SER A 21 -3.820 7.547 -1.300 1.00 0.00 C ATOM 144 O SER A 21 -2.872 7.382 -2.070 1.00 0.00 O ATOM 145 CB SER A 21 -2.991 8.770 0.726 1.00 0.00 C ATOM 146 OG SER A 21 -3.176 9.898 1.567 1.00 0.00 O ATOM 0 H SER A 21 -5.503 8.631 0.884 1.00 0.00 H new ATOM 0 HA SER A 21 -3.644 9.661 -1.121 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.174 7.856 1.291 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.957 8.732 0.384 1.00 0.00 H new ATOM 0 HG SER A 21 -2.566 9.839 2.332 1.00 0.00 H new ATOM 152 N VAL A 22 -4.795 6.649 -1.149 1.00 0.00 N ATOM 153 CA VAL A 22 -4.799 5.390 -1.894 1.00 0.00 C ATOM 154 C VAL A 22 -4.837 5.672 -3.392 1.00 0.00 C ATOM 155 O VAL A 22 -4.256 4.936 -4.184 1.00 0.00 O ATOM 156 CB VAL A 22 -6.001 4.482 -1.526 1.00 0.00 C ATOM 157 CG1 VAL A 22 -5.794 3.082 -2.042 1.00 0.00 C ATOM 158 CG2 VAL A 22 -6.211 4.407 -0.039 1.00 0.00 C ATOM 0 H VAL A 22 -5.589 6.770 -0.520 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.884 4.862 -1.623 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.879 4.930 -1.991 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.650 2.464 -1.771 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.692 3.105 -3.127 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.890 2.662 -1.602 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.062 3.761 0.176 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.318 4.000 0.435 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.405 5.406 0.352 1.00 0.00 H new ATOM 168 N GLY A 23 -5.511 6.758 -3.766 1.00 0.00 N ATOM 169 CA GLY A 23 -5.572 7.158 -5.160 1.00 0.00 C ATOM 170 C GLY A 23 -4.195 7.397 -5.746 1.00 0.00 C ATOM 171 O GLY A 23 -3.938 7.055 -6.898 1.00 0.00 O ATOM 0 H GLY A 23 -6.017 7.369 -3.125 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.081 6.386 -5.736 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.166 8.067 -5.250 1.00 0.00 H new ATOM 175 N VAL A 24 -3.301 7.966 -4.945 1.00 0.00 N ATOM 176 CA VAL A 24 -1.934 8.230 -5.384 1.00 0.00 C ATOM 177 C VAL A 24 -1.126 6.936 -5.414 1.00 0.00 C ATOM 178 O VAL A 24 -0.281 6.738 -6.287 1.00 0.00 O ATOM 179 CB VAL A 24 -1.229 9.251 -4.462 1.00 0.00 C ATOM 180 CG1 VAL A 24 0.158 9.597 -4.986 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.075 10.506 -4.311 1.00 0.00 C ATOM 0 H VAL A 24 -3.498 8.254 -3.987 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.990 8.651 -6.388 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.111 8.794 -3.480 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.630 10.317 -4.318 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.765 8.693 -5.033 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.073 10.029 -5.983 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.563 11.214 -3.659 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.229 10.961 -5.290 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.040 10.244 -3.876 1.00 0.00 H new ATOM 191 N VAL A 25 -1.400 6.059 -4.453 1.00 0.00 N ATOM 192 CA VAL A 25 -0.738 4.759 -4.380 1.00 0.00 C ATOM 193 C VAL A 25 -1.133 3.898 -5.574 1.00 0.00 C ATOM 194 O VAL A 25 -0.324 3.148 -6.111 1.00 0.00 O ATOM 195 CB VAL A 25 -1.097 4.013 -3.073 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.342 2.695 -2.971 1.00 0.00 C ATOM 197 CG2 VAL A 25 -0.809 4.887 -1.864 1.00 0.00 C ATOM 0 H VAL A 25 -2.079 6.225 -3.710 1.00 0.00 H new ATOM 0 HA VAL A 25 0.337 4.938 -4.393 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.164 3.790 -3.094 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.613 2.191 -2.043 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.602 2.060 -3.818 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.731 2.889 -2.979 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.068 4.346 -0.954 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.250 5.144 -1.845 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.403 5.799 -1.925 1.00 0.00 H new ATOM 207 N ILE A 26 -2.386 4.020 -5.983 1.00 0.00 N ATOM 208 CA ILE A 26 -2.902 3.262 -7.109 1.00 0.00 C ATOM 209 C ILE A 26 -2.520 3.920 -8.433 1.00 0.00 C ATOM 210 O ILE A 26 -1.846 3.318 -9.270 1.00 0.00 O ATOM 211 CB ILE A 26 -4.441 3.126 -7.017 1.00 0.00 C ATOM 212 CG1 ILE A 26 -4.823 2.317 -5.778 1.00 0.00 C ATOM 213 CG2 ILE A 26 -5.020 2.484 -8.273 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.353 0.883 -5.834 1.00 0.00 C ATOM 0 H ILE A 26 -3.068 4.642 -5.548 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.455 2.268 -7.072 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.864 4.127 -6.933 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.401 2.796 -4.895 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.907 2.333 -5.662 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.103 2.404 -8.175 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.779 3.099 -9.140 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.593 1.490 -8.403 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.657 0.365 -4.924 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.796 0.388 -6.699 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.267 0.859 -5.920 1.00 0.00 H new ATOM 226 N GLY A 27 -2.928 5.166 -8.601 1.00 0.00 N ATOM 227 CA GLY A 27 -2.730 5.852 -9.857 1.00 0.00 C ATOM 228 C GLY A 27 -4.026 5.967 -10.627 1.00 0.00 C ATOM 229 O GLY A 27 -4.953 6.655 -10.191 1.00 0.00 O ATOM 0 H GLY A 27 -3.397 5.718 -7.883 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.325 6.847 -9.671 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.994 5.315 -10.456 1.00 0.00 H new ATOM 233 N ARG A 28 -4.108 5.282 -11.757 1.00 0.00 N ATOM 234 CA ARG A 28 -5.332 5.256 -12.543 1.00 0.00 C ATOM 235 C ARG A 28 -5.849 3.824 -12.633 1.00 0.00 C ATOM 236 O ARG A 28 -6.948 3.515 -12.174 1.00 0.00 O ATOM 237 CB ARG A 28 -5.079 5.824 -13.942 1.00 0.00 C ATOM 238 CG ARG A 28 -6.351 6.117 -14.722 1.00 0.00 C ATOM 239 CD ARG A 28 -7.232 7.105 -13.978 1.00 0.00 C ATOM 240 NE ARG A 28 -8.406 7.494 -14.755 1.00 0.00 N ATOM 241 CZ ARG A 28 -9.550 7.912 -14.217 1.00 0.00 C ATOM 242 NH1 ARG A 28 -9.703 7.924 -12.898 1.00 0.00 N ATOM 243 NH2 ARG A 28 -10.549 8.305 -15.001 1.00 0.00 N ATOM 0 H ARG A 28 -3.341 4.736 -12.151 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.084 5.876 -12.055 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.499 6.742 -13.852 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.471 5.117 -14.507 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.096 6.519 -15.702 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.900 5.190 -14.890 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.553 6.663 -13.035 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.651 7.994 -13.732 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.346 7.442 -15.772 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.943 7.612 -12.294 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.581 8.245 -12.489 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.439 8.286 -16.015 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.425 8.625 -14.589 1.00 0.00 H new ATOM 257 N SER A 29 -5.035 2.957 -13.216 1.00 0.00 N ATOM 258 CA SER A 29 -5.333 1.534 -13.284 1.00 0.00 C ATOM 259 C SER A 29 -4.687 0.817 -12.108 1.00 0.00 C ATOM 260 O SER A 29 -5.184 -0.202 -11.622 1.00 0.00 O ATOM 261 CB SER A 29 -4.799 0.957 -14.594 1.00 0.00 C ATOM 262 OG SER A 29 -5.461 1.531 -15.712 1.00 0.00 O ATOM 0 H SER A 29 -4.152 3.219 -13.654 1.00 0.00 H new ATOM 0 HA SER A 29 -6.413 1.392 -13.242 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.727 1.143 -14.667 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.936 -0.124 -14.602 1.00 0.00 H new ATOM 0 HG SER A 29 -5.100 1.147 -16.538 1.00 0.00 H new ATOM 268 N GLY A 30 -3.584 1.380 -11.650 1.00 0.00 N ATOM 269 CA GLY A 30 -2.811 0.771 -10.596 1.00 0.00 C ATOM 270 C GLY A 30 -1.338 0.773 -10.931 1.00 0.00 C ATOM 271 O GLY A 30 -0.563 0.021 -10.352 1.00 0.00 O ATOM 0 H GLY A 30 -3.206 2.262 -11.997 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.976 1.309 -9.663 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.150 -0.253 -10.437 1.00 0.00 H new ATOM 275 N GLU A 31 -0.956 1.648 -11.856 1.00 0.00 N ATOM 276 CA GLU A 31 0.409 1.710 -12.360 1.00 0.00 C ATOM 277 C GLU A 31 1.392 2.010 -11.238 1.00 0.00 C ATOM 278 O GLU A 31 2.495 1.460 -11.200 1.00 0.00 O ATOM 279 CB GLU A 31 0.530 2.786 -13.448 1.00 0.00 C ATOM 280 CG GLU A 31 -0.552 2.713 -14.517 1.00 0.00 C ATOM 281 CD GLU A 31 -1.751 3.591 -14.209 1.00 0.00 C ATOM 282 OE1 GLU A 31 -2.387 3.405 -13.147 1.00 0.00 O ATOM 283 OE2 GLU A 31 -2.057 4.482 -15.025 1.00 0.00 O ATOM 0 H GLU A 31 -1.584 2.333 -12.276 1.00 0.00 H new ATOM 0 HA GLU A 31 0.651 0.736 -12.786 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.495 3.769 -12.978 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.505 2.696 -13.926 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -0.128 3.010 -15.476 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.883 1.680 -14.621 1.00 0.00 H new ATOM 290 N MET A 32 0.983 2.868 -10.313 1.00 0.00 N ATOM 291 CA MET A 32 1.848 3.261 -9.214 1.00 0.00 C ATOM 292 C MET A 32 2.017 2.111 -8.230 1.00 0.00 C ATOM 293 O MET A 32 3.118 1.856 -7.741 1.00 0.00 O ATOM 294 CB MET A 32 1.293 4.495 -8.499 1.00 0.00 C ATOM 295 CG MET A 32 2.196 5.006 -7.386 1.00 0.00 C ATOM 296 SD MET A 32 3.822 5.511 -7.983 1.00 0.00 S ATOM 297 CE MET A 32 4.598 6.010 -6.448 1.00 0.00 C ATOM 0 H MET A 32 0.060 3.303 -10.303 1.00 0.00 H new ATOM 0 HA MET A 32 2.825 3.514 -9.626 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.142 5.291 -9.228 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.315 4.255 -8.082 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.716 5.852 -6.894 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.316 4.226 -6.634 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.614 6.350 -6.648 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.026 6.821 -5.998 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.627 5.163 -5.763 1.00 0.00 H new ATOM 307 N ILE A 33 0.932 1.396 -7.955 1.00 0.00 N ATOM 308 CA ILE A 33 0.994 0.284 -7.020 1.00 0.00 C ATOM 309 C ILE A 33 1.680 -0.908 -7.678 1.00 0.00 C ATOM 310 O ILE A 33 2.311 -1.721 -7.004 1.00 0.00 O ATOM 311 CB ILE A 33 -0.403 -0.110 -6.478 1.00 0.00 C ATOM 312 CG1 ILE A 33 -0.266 -0.842 -5.145 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.166 -0.979 -7.466 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.595 -1.220 -4.532 1.00 0.00 C ATOM 0 H ILE A 33 0.012 1.565 -8.361 1.00 0.00 H new ATOM 0 HA ILE A 33 1.581 0.606 -6.160 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.969 0.810 -6.332 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.328 -1.744 -5.293 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.282 -0.210 -4.446 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.140 -1.234 -7.049 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.302 -0.434 -8.400 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.603 -1.892 -7.658 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.426 -1.737 -3.587 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.182 -0.319 -4.353 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.136 -1.877 -5.213 1.00 0.00 H new ATOM 326 N LYS A 34 1.573 -0.990 -9.002 1.00 0.00 N ATOM 327 CA LYS A 34 2.319 -1.978 -9.761 1.00 0.00 C ATOM 328 C LYS A 34 3.808 -1.708 -9.619 1.00 0.00 C ATOM 329 O LYS A 34 4.606 -2.633 -9.544 1.00 0.00 O ATOM 330 CB LYS A 34 1.944 -1.956 -11.248 1.00 0.00 C ATOM 331 CG LYS A 34 0.567 -2.527 -11.573 1.00 0.00 C ATOM 332 CD LYS A 34 0.357 -2.668 -13.078 1.00 0.00 C ATOM 333 CE LYS A 34 1.332 -3.663 -13.702 1.00 0.00 C ATOM 334 NZ LYS A 34 1.155 -3.776 -15.173 1.00 0.00 N ATOM 0 H LYS A 34 0.977 -0.384 -9.566 1.00 0.00 H new ATOM 0 HA LYS A 34 2.069 -2.961 -9.363 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.987 -0.926 -11.603 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.694 -2.517 -11.805 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.455 -3.501 -11.097 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.204 -1.878 -11.157 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.665 -2.992 -13.272 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.479 -1.695 -13.554 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.354 -3.353 -13.484 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.191 -4.642 -13.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.838 -4.462 -15.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.188 -4.097 -15.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.315 -2.848 -15.614 1.00 0.00 H new ATOM 348 N LYS A 35 4.170 -0.428 -9.578 1.00 0.00 N ATOM 349 CA LYS A 35 5.558 -0.031 -9.397 1.00 0.00 C ATOM 350 C LYS A 35 6.065 -0.500 -8.040 1.00 0.00 C ATOM 351 O LYS A 35 7.167 -1.024 -7.929 1.00 0.00 O ATOM 352 CB LYS A 35 5.713 1.489 -9.514 1.00 0.00 C ATOM 353 CG LYS A 35 7.144 1.964 -9.321 1.00 0.00 C ATOM 354 CD LYS A 35 7.237 3.479 -9.271 1.00 0.00 C ATOM 355 CE LYS A 35 8.670 3.936 -9.043 1.00 0.00 C ATOM 356 NZ LYS A 35 8.778 5.410 -8.893 1.00 0.00 N ATOM 0 H LYS A 35 3.518 0.351 -9.668 1.00 0.00 H new ATOM 0 HA LYS A 35 6.150 -0.499 -10.183 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.361 1.809 -10.495 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.075 1.970 -8.773 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.544 1.545 -8.397 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.764 1.589 -10.136 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.863 3.900 -10.204 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.600 3.859 -8.472 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.065 3.453 -8.149 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.289 3.612 -9.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.773 5.671 -8.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.427 5.873 -9.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.210 5.719 -8.079 1.00 0.00 H new ATOM 370 N ILE A 36 5.247 -0.316 -7.011 1.00 0.00 N ATOM 371 CA ILE A 36 5.607 -0.752 -5.668 1.00 0.00 C ATOM 372 C ILE A 36 5.757 -2.270 -5.622 1.00 0.00 C ATOM 373 O ILE A 36 6.738 -2.799 -5.093 1.00 0.00 O ATOM 374 CB ILE A 36 4.546 -0.322 -4.638 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.299 1.185 -4.724 1.00 0.00 C ATOM 376 CG2 ILE A 36 4.984 -0.709 -3.233 1.00 0.00 C ATOM 377 CD1 ILE A 36 3.132 1.653 -3.882 1.00 0.00 C ATOM 0 H ILE A 36 4.333 0.131 -7.080 1.00 0.00 H new ATOM 0 HA ILE A 36 6.557 -0.280 -5.416 1.00 0.00 H new ATOM 0 HB ILE A 36 3.613 -0.839 -4.865 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.199 1.712 -4.408 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.119 1.457 -5.764 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.224 -0.398 -2.516 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.115 -1.790 -3.177 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.927 -0.217 -2.997 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.014 2.731 -3.991 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.221 1.153 -4.213 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.319 1.412 -2.835 1.00 0.00 H new ATOM 389 N GLN A 37 4.782 -2.961 -6.199 1.00 0.00 N ATOM 390 CA GLN A 37 4.782 -4.411 -6.247 1.00 0.00 C ATOM 391 C GLN A 37 5.946 -4.939 -7.084 1.00 0.00 C ATOM 392 O GLN A 37 6.469 -6.017 -6.822 1.00 0.00 O ATOM 393 CB GLN A 37 3.451 -4.893 -6.811 1.00 0.00 C ATOM 394 CG GLN A 37 2.273 -4.629 -5.888 1.00 0.00 C ATOM 395 CD GLN A 37 0.990 -5.276 -6.368 1.00 0.00 C ATOM 396 OE1 GLN A 37 1.007 -6.338 -6.981 1.00 0.00 O ATOM 397 NE2 GLN A 37 -0.135 -4.638 -6.089 1.00 0.00 N ATOM 0 H GLN A 37 3.972 -2.530 -6.645 1.00 0.00 H new ATOM 0 HA GLN A 37 4.910 -4.797 -5.236 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.271 -4.402 -7.767 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.515 -5.963 -7.009 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.510 -5.000 -4.891 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.121 -3.553 -5.801 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.108 -3.756 -5.577 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.030 -5.028 -6.386 1.00 0.00 H new ATOM 406 N ASN A 38 6.347 -4.170 -8.085 1.00 0.00 N ATOM 407 CA ASN A 38 7.484 -4.523 -8.927 1.00 0.00 C ATOM 408 C ASN A 38 8.799 -4.292 -8.194 1.00 0.00 C ATOM 409 O ASN A 38 9.666 -5.169 -8.168 1.00 0.00 O ATOM 410 CB ASN A 38 7.459 -3.709 -10.227 1.00 0.00 C ATOM 411 CG ASN A 38 8.715 -3.893 -11.059 1.00 0.00 C ATOM 412 OD1 ASN A 38 9.674 -3.133 -10.932 1.00 0.00 O ATOM 413 ND2 ASN A 38 8.716 -4.895 -11.920 1.00 0.00 N ATOM 0 H ASN A 38 5.898 -3.289 -8.337 1.00 0.00 H new ATOM 0 HA ASN A 38 7.407 -5.583 -9.169 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.591 -4.002 -10.818 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.339 -2.653 -9.987 1.00 0.00 H new ATOM 0 HD21 ASN A 38 9.532 -5.060 -12.509 1.00 0.00 H new ATOM 0 HD22 ASN A 38 7.901 -5.503 -11.996 1.00 0.00 H new ATOM 420 N ASP A 39 8.931 -3.122 -7.584 1.00 0.00 N ATOM 421 CA ASP A 39 10.162 -2.730 -6.915 1.00 0.00 C ATOM 422 C ASP A 39 10.426 -3.604 -5.699 1.00 0.00 C ATOM 423 O ASP A 39 11.553 -4.046 -5.471 1.00 0.00 O ATOM 424 CB ASP A 39 10.084 -1.256 -6.505 1.00 0.00 C ATOM 425 CG ASP A 39 11.242 -0.819 -5.635 1.00 0.00 C ATOM 426 OD1 ASP A 39 12.343 -0.581 -6.166 1.00 0.00 O ATOM 427 OD2 ASP A 39 11.047 -0.689 -4.409 1.00 0.00 O ATOM 0 H ASP A 39 8.191 -2.421 -7.539 1.00 0.00 H new ATOM 0 HA ASP A 39 10.990 -2.865 -7.611 1.00 0.00 H new ATOM 0 HB2 ASP A 39 10.057 -0.637 -7.402 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.150 -1.083 -5.970 1.00 0.00 H new ATOM 432 N ALA A 40 9.383 -3.867 -4.929 1.00 0.00 N ATOM 433 CA ALA A 40 9.524 -4.659 -3.721 1.00 0.00 C ATOM 434 C ALA A 40 9.309 -6.144 -3.988 1.00 0.00 C ATOM 435 O ALA A 40 9.676 -6.984 -3.175 1.00 0.00 O ATOM 436 CB ALA A 40 8.563 -4.169 -2.651 1.00 0.00 C ATOM 0 H ALA A 40 8.434 -3.545 -5.119 1.00 0.00 H new ATOM 0 HA ALA A 40 10.547 -4.534 -3.365 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.681 -4.773 -1.752 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.778 -3.126 -2.418 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.539 -4.256 -3.014 1.00 0.00 H new ATOM 442 N GLY A 41 8.715 -6.464 -5.129 1.00 0.00 N ATOM 443 CA GLY A 41 8.443 -7.853 -5.457 1.00 0.00 C ATOM 444 C GLY A 41 7.333 -8.431 -4.602 1.00 0.00 C ATOM 445 O GLY A 41 7.325 -9.624 -4.299 1.00 0.00 O ATOM 0 H GLY A 41 8.416 -5.790 -5.834 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.168 -7.930 -6.509 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.350 -8.442 -5.321 1.00 0.00 H new ATOM 449 N VAL A 42 6.388 -7.582 -4.226 1.00 0.00 N ATOM 450 CA VAL A 42 5.319 -7.969 -3.316 1.00 0.00 C ATOM 451 C VAL A 42 3.973 -7.956 -4.014 1.00 0.00 C ATOM 452 O VAL A 42 3.862 -7.600 -5.188 1.00 0.00 O ATOM 453 CB VAL A 42 5.223 -7.008 -2.106 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.518 -6.989 -1.323 1.00 0.00 C ATOM 455 CG2 VAL A 42 4.854 -5.599 -2.558 1.00 0.00 C ATOM 0 H VAL A 42 6.340 -6.613 -4.540 1.00 0.00 H new ATOM 0 HA VAL A 42 5.561 -8.975 -2.975 1.00 0.00 H new ATOM 0 HB VAL A 42 4.434 -7.377 -1.451 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.423 -6.306 -0.479 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.736 -7.992 -0.956 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.329 -6.655 -1.970 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.793 -4.943 -1.690 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.616 -5.225 -3.242 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.890 -5.621 -3.065 1.00 0.00 H new ATOM 465 N ARG A 43 2.957 -8.358 -3.276 1.00 0.00 N ATOM 466 CA ARG A 43 1.584 -8.155 -3.687 1.00 0.00 C ATOM 467 C ARG A 43 0.893 -7.264 -2.670 1.00 0.00 C ATOM 468 O ARG A 43 1.002 -7.489 -1.462 1.00 0.00 O ATOM 469 CB ARG A 43 0.828 -9.482 -3.803 1.00 0.00 C ATOM 470 CG ARG A 43 -0.653 -9.300 -4.121 1.00 0.00 C ATOM 471 CD ARG A 43 -0.864 -8.774 -5.537 1.00 0.00 C ATOM 472 NE ARG A 43 -0.809 -9.842 -6.537 1.00 0.00 N ATOM 473 CZ ARG A 43 0.104 -9.934 -7.504 1.00 0.00 C ATOM 474 NH1 ARG A 43 1.053 -9.010 -7.635 1.00 0.00 N ATOM 475 NH2 ARG A 43 0.048 -10.943 -8.362 1.00 0.00 N ATOM 0 H ARG A 43 3.060 -8.832 -2.379 1.00 0.00 H new ATOM 0 HA ARG A 43 1.584 -7.685 -4.670 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.289 -10.089 -4.582 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.928 -10.033 -2.868 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.170 -10.253 -4.006 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.097 -8.608 -3.405 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.830 -8.272 -5.596 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.103 -8.027 -5.763 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.522 -10.570 -6.490 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.088 -8.220 -6.991 1.00 0.00 H new ATOM 0 HH12 ARG A 43 1.746 -9.092 -8.379 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.690 -11.642 -8.280 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.743 -11.020 -9.105 1.00 0.00 H new ATOM 489 N ILE A 44 0.214 -6.244 -3.163 1.00 0.00 N ATOM 490 CA ILE A 44 -0.568 -5.366 -2.317 1.00 0.00 C ATOM 491 C ILE A 44 -2.042 -5.499 -2.676 1.00 0.00 C ATOM 492 O ILE A 44 -2.470 -5.065 -3.745 1.00 0.00 O ATOM 493 CB ILE A 44 -0.126 -3.894 -2.479 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.333 -3.713 -2.043 1.00 0.00 C ATOM 495 CG2 ILE A 44 -1.036 -2.970 -1.683 1.00 0.00 C ATOM 496 CD1 ILE A 44 1.942 -2.408 -2.502 1.00 0.00 C ATOM 0 H ILE A 44 0.190 -6.003 -4.154 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.409 -5.657 -1.279 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.204 -3.631 -3.534 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.389 -3.768 -0.956 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.926 -4.539 -2.435 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.708 -1.938 -1.810 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -2.061 -3.072 -2.041 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.992 -3.237 -0.627 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.975 -2.348 -2.158 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.919 -2.359 -3.591 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.373 -1.575 -2.089 1.00 0.00 H new ATOM 508 N GLN A 45 -2.808 -6.121 -1.796 1.00 0.00 N ATOM 509 CA GLN A 45 -4.236 -6.287 -2.017 1.00 0.00 C ATOM 510 C GLN A 45 -5.011 -5.697 -0.855 1.00 0.00 C ATOM 511 O GLN A 45 -4.698 -5.960 0.301 1.00 0.00 O ATOM 512 CB GLN A 45 -4.589 -7.765 -2.206 1.00 0.00 C ATOM 513 CG GLN A 45 -6.077 -8.045 -2.421 1.00 0.00 C ATOM 514 CD GLN A 45 -6.679 -7.280 -3.594 1.00 0.00 C ATOM 515 OE1 GLN A 45 -6.294 -6.150 -3.887 1.00 0.00 O ATOM 516 NE2 GLN A 45 -7.632 -7.892 -4.274 1.00 0.00 N ATOM 0 H GLN A 45 -2.466 -6.520 -0.922 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.511 -5.757 -2.929 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.034 -8.151 -3.061 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.252 -8.320 -1.330 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -6.217 -9.113 -2.585 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -6.621 -7.788 -1.512 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.929 -8.830 -4.005 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -8.071 -7.426 -5.068 1.00 0.00 H new ATOM 525 N PHE A 46 -6.013 -4.895 -1.170 1.00 0.00 N ATOM 526 CA PHE A 46 -6.762 -4.177 -0.152 1.00 0.00 C ATOM 527 C PHE A 46 -7.861 -5.042 0.443 1.00 0.00 C ATOM 528 O PHE A 46 -8.628 -5.681 -0.280 1.00 0.00 O ATOM 529 CB PHE A 46 -7.363 -2.898 -0.738 1.00 0.00 C ATOM 530 CG PHE A 46 -6.337 -1.995 -1.354 1.00 0.00 C ATOM 531 CD1 PHE A 46 -5.640 -1.083 -0.581 1.00 0.00 C ATOM 532 CD2 PHE A 46 -6.058 -2.071 -2.708 1.00 0.00 C ATOM 533 CE1 PHE A 46 -4.691 -0.258 -1.148 1.00 0.00 C ATOM 534 CE2 PHE A 46 -5.109 -1.250 -3.280 1.00 0.00 C ATOM 535 CZ PHE A 46 -4.422 -0.344 -2.499 1.00 0.00 C ATOM 0 H PHE A 46 -6.328 -4.724 -2.125 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.068 -3.915 0.647 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -8.104 -3.164 -1.492 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.889 -2.357 0.049 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.841 -1.016 0.478 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.590 -2.782 -3.323 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.159 0.455 -0.535 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.904 -1.316 -4.338 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.675 0.297 -2.944 1.00 0.00 H new ATOM 545 N LYS A 47 -7.910 -5.065 1.763 1.00 0.00 N ATOM 546 CA LYS A 47 -8.960 -5.750 2.492 1.00 0.00 C ATOM 547 C LYS A 47 -10.279 -5.007 2.335 1.00 0.00 C ATOM 548 O LYS A 47 -10.457 -3.907 2.862 1.00 0.00 O ATOM 549 CB LYS A 47 -8.589 -5.868 3.973 1.00 0.00 C ATOM 550 CG LYS A 47 -7.552 -6.943 4.259 1.00 0.00 C ATOM 551 CD LYS A 47 -7.065 -6.901 5.703 1.00 0.00 C ATOM 552 CE LYS A 47 -8.213 -6.944 6.706 1.00 0.00 C ATOM 553 NZ LYS A 47 -9.015 -8.192 6.606 1.00 0.00 N ATOM 0 H LYS A 47 -7.221 -4.608 2.360 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.073 -6.753 2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.209 -4.907 4.321 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.490 -6.082 4.548 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.980 -7.923 4.050 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.703 -6.815 3.587 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.397 -7.744 5.883 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.482 -5.993 5.861 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.812 -6.855 7.716 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.864 -6.085 6.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.781 -8.170 7.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -9.422 -8.267 5.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.403 -9.013 6.787 1.00 0.00 H new ATOM 650 N GLU A 55 -9.792 4.920 6.535 1.00 0.00 N ATOM 651 CA GLU A 55 -8.682 4.332 5.800 1.00 0.00 C ATOM 652 C GLU A 55 -9.090 3.008 5.169 1.00 0.00 C ATOM 653 O GLU A 55 -10.146 2.449 5.476 1.00 0.00 O ATOM 654 CB GLU A 55 -7.487 4.100 6.730 1.00 0.00 C ATOM 655 CG GLU A 55 -6.530 5.280 6.840 1.00 0.00 C ATOM 656 CD GLU A 55 -7.203 6.563 7.277 1.00 0.00 C ATOM 657 OE1 GLU A 55 -7.527 6.686 8.474 1.00 0.00 O ATOM 658 OE2 GLU A 55 -7.383 7.464 6.430 1.00 0.00 O ATOM 0 HA GLU A 55 -8.399 5.029 5.012 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.860 3.858 7.725 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.932 3.231 6.377 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -5.741 5.033 7.550 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.051 5.441 5.874 1.00 0.00 H new ATOM 665 N LYS A 56 -8.255 2.538 4.260 1.00 0.00 N ATOM 666 CA LYS A 56 -8.365 1.197 3.712 1.00 0.00 C ATOM 667 C LYS A 56 -7.204 0.379 4.241 1.00 0.00 C ATOM 668 O LYS A 56 -6.255 0.938 4.781 1.00 0.00 O ATOM 669 CB LYS A 56 -8.326 1.222 2.180 1.00 0.00 C ATOM 670 CG LYS A 56 -9.524 1.909 1.544 1.00 0.00 C ATOM 671 CD LYS A 56 -9.361 2.048 0.036 1.00 0.00 C ATOM 672 CE LYS A 56 -9.446 0.708 -0.685 1.00 0.00 C ATOM 673 NZ LYS A 56 -10.810 0.121 -0.611 1.00 0.00 N ATOM 0 H LYS A 56 -7.478 3.078 3.879 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.317 0.758 4.012 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.416 1.728 1.858 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -8.269 0.198 1.811 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.427 1.339 1.761 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.655 2.896 1.988 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -10.132 2.714 -0.350 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.400 2.514 -0.181 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -9.164 0.840 -1.730 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -8.729 0.014 -0.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -10.876 -0.687 -1.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -10.997 -0.201 0.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -11.512 0.840 -0.879 1.00 0.00 H new ATOM 687 N ILE A 57 -7.260 -0.929 4.102 1.00 0.00 N ATOM 688 CA ILE A 57 -6.169 -1.761 4.582 1.00 0.00 C ATOM 689 C ILE A 57 -5.472 -2.459 3.433 1.00 0.00 C ATOM 690 O ILE A 57 -6.030 -3.351 2.798 1.00 0.00 O ATOM 691 CB ILE A 57 -6.632 -2.813 5.612 1.00 0.00 C ATOM 692 CG1 ILE A 57 -7.238 -2.128 6.841 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.468 -3.704 6.025 1.00 0.00 C ATOM 694 CD1 ILE A 57 -6.275 -1.203 7.562 1.00 0.00 C ATOM 0 H ILE A 57 -8.033 -1.435 3.669 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.472 -1.087 5.080 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.397 -3.435 5.147 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -8.114 -1.557 6.533 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.584 -2.892 7.537 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.813 -4.440 6.752 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -5.074 -4.217 5.148 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.683 -3.094 6.471 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.775 -0.755 8.421 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.410 -1.772 7.902 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.948 -0.417 6.882 1.00 0.00 H new ATOM 706 N ALA A 58 -4.252 -2.039 3.164 1.00 0.00 N ATOM 707 CA ALA A 58 -3.426 -2.699 2.181 1.00 0.00 C ATOM 708 C ALA A 58 -2.841 -3.957 2.807 1.00 0.00 C ATOM 709 O ALA A 58 -2.483 -3.947 3.981 1.00 0.00 O ATOM 710 CB ALA A 58 -2.317 -1.769 1.717 1.00 0.00 C ATOM 0 H ALA A 58 -3.811 -1.238 3.617 1.00 0.00 H new ATOM 0 HA ALA A 58 -4.025 -2.967 1.311 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.701 -2.279 0.976 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.754 -0.875 1.273 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.699 -1.486 2.569 1.00 0.00 H new ATOM 716 N HIS A 59 -2.768 -5.045 2.066 1.00 0.00 N ATOM 717 CA HIS A 59 -2.166 -6.247 2.608 1.00 0.00 C ATOM 718 C HIS A 59 -0.898 -6.568 1.842 1.00 0.00 C ATOM 719 O HIS A 59 -0.950 -6.980 0.683 1.00 0.00 O ATOM 720 CB HIS A 59 -3.142 -7.433 2.569 1.00 0.00 C ATOM 721 CG HIS A 59 -2.879 -8.463 3.632 1.00 0.00 C ATOM 722 ND1 HIS A 59 -3.829 -9.363 4.068 1.00 0.00 N ATOM 723 CD2 HIS A 59 -1.767 -8.718 4.363 1.00 0.00 C ATOM 724 CE1 HIS A 59 -3.312 -10.124 5.018 1.00 0.00 C ATOM 725 NE2 HIS A 59 -2.062 -9.753 5.217 1.00 0.00 N ATOM 0 H HIS A 59 -3.110 -5.123 1.108 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.918 -6.068 3.654 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.160 -7.059 2.681 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.083 -7.909 1.590 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -0.821 -8.202 4.288 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -3.826 -10.916 5.542 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -1.420 -10.166 5.893 1.00 0.00 H new ATOM 734 N ILE A 60 0.234 -6.363 2.492 1.00 0.00 N ATOM 735 CA ILE A 60 1.523 -6.631 1.883 1.00 0.00 C ATOM 736 C ILE A 60 1.897 -8.075 2.144 1.00 0.00 C ATOM 737 O ILE A 60 1.867 -8.526 3.289 1.00 0.00 O ATOM 738 CB ILE A 60 2.620 -5.719 2.461 1.00 0.00 C ATOM 739 CG1 ILE A 60 2.165 -4.261 2.436 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.911 -5.897 1.676 1.00 0.00 C ATOM 741 CD1 ILE A 60 3.127 -3.318 3.119 1.00 0.00 C ATOM 0 H ILE A 60 0.285 -6.010 3.447 1.00 0.00 H new ATOM 0 HA ILE A 60 1.444 -6.436 0.813 1.00 0.00 H new ATOM 0 HB ILE A 60 2.805 -5.999 3.498 1.00 0.00 H new ATOM 0 HG12 ILE A 60 2.035 -3.947 1.400 1.00 0.00 H new ATOM 0 HG13 ILE A 60 1.190 -4.185 2.918 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.682 -5.248 2.092 1.00 0.00 H new ATOM 0 HG22 ILE A 60 4.236 -6.935 1.742 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.741 -5.635 0.632 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.740 -2.300 3.063 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.239 -3.607 4.164 1.00 0.00 H new ATOM 0 HD13 ILE A 60 4.097 -3.365 2.623 1.00 0.00 H new ATOM 753 N MET A 61 2.239 -8.801 1.095 1.00 0.00 N ATOM 754 CA MET A 61 2.419 -10.236 1.211 1.00 0.00 C ATOM 755 C MET A 61 3.586 -10.715 0.373 1.00 0.00 C ATOM 756 O MET A 61 4.101 -9.982 -0.476 1.00 0.00 O ATOM 757 CB MET A 61 1.135 -10.968 0.812 1.00 0.00 C ATOM 758 CG MET A 61 -0.021 -10.704 1.761 1.00 0.00 C ATOM 759 SD MET A 61 -1.545 -11.518 1.253 1.00 0.00 S ATOM 760 CE MET A 61 -1.795 -10.764 -0.355 1.00 0.00 C ATOM 0 H MET A 61 2.397 -8.424 0.160 1.00 0.00 H new ATOM 0 HA MET A 61 2.643 -10.463 2.253 1.00 0.00 H new ATOM 0 HB2 MET A 61 0.848 -10.663 -0.194 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.331 -12.040 0.777 1.00 0.00 H new ATOM 0 HG2 MET A 61 0.251 -11.044 2.760 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.193 -9.630 1.826 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.857 -10.567 -0.503 1.00 0.00 H new ATOM 0 HE2 MET A 61 -1.241 -9.827 -0.408 1.00 0.00 H new ATOM 0 HE3 MET A 61 -1.440 -11.440 -1.133 1.00 0.00 H new ATOM 770 N GLY A 62 3.988 -11.948 0.623 1.00 0.00 N ATOM 771 CA GLY A 62 5.152 -12.506 -0.018 1.00 0.00 C ATOM 772 C GLY A 62 6.175 -12.930 1.014 1.00 0.00 C ATOM 773 O GLY A 62 5.892 -13.788 1.852 1.00 0.00 O ATOM 0 H GLY A 62 3.518 -12.581 1.270 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.863 -13.363 -0.626 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.591 -11.770 -0.692 1.00 0.00 H new ATOM 777 N PRO A 63 7.374 -12.341 0.992 1.00 0.00 N ATOM 778 CA PRO A 63 8.406 -12.599 1.994 1.00 0.00 C ATOM 779 C PRO A 63 8.154 -11.798 3.278 1.00 0.00 C ATOM 780 O PRO A 63 7.815 -10.613 3.230 1.00 0.00 O ATOM 781 CB PRO A 63 9.699 -12.121 1.307 1.00 0.00 C ATOM 782 CG PRO A 63 9.302 -11.714 -0.083 1.00 0.00 C ATOM 783 CD PRO A 63 7.843 -11.381 -0.007 1.00 0.00 C ATOM 0 HA PRO A 63 8.438 -13.645 2.300 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.142 -11.284 1.847 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.445 -12.915 1.283 1.00 0.00 H new ATOM 0 HG2 PRO A 63 9.882 -10.855 -0.420 1.00 0.00 H new ATOM 0 HG3 PRO A 63 9.483 -12.520 -0.794 1.00 0.00 H new ATOM 0 HD2 PRO A 63 7.674 -10.350 0.304 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.343 -11.511 -0.967 1.00 0.00 H new ATOM 791 N PRO A 64 8.310 -12.451 4.445 1.00 0.00 N ATOM 792 CA PRO A 64 8.110 -11.821 5.762 1.00 0.00 C ATOM 793 C PRO A 64 8.994 -10.597 5.975 1.00 0.00 C ATOM 794 O PRO A 64 8.585 -9.630 6.607 1.00 0.00 O ATOM 795 CB PRO A 64 8.490 -12.927 6.751 1.00 0.00 C ATOM 796 CG PRO A 64 8.311 -14.195 5.991 1.00 0.00 C ATOM 797 CD PRO A 64 8.675 -13.873 4.570 1.00 0.00 C ATOM 0 HA PRO A 64 7.090 -11.454 5.877 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.518 -12.814 7.095 1.00 0.00 H new ATOM 0 HB3 PRO A 64 7.853 -12.903 7.635 1.00 0.00 H new ATOM 0 HG2 PRO A 64 8.949 -14.984 6.389 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.283 -14.551 6.061 1.00 0.00 H new ATOM 0 HD2 PRO A 64 9.736 -14.035 4.379 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.125 -14.494 3.863 1.00 0.00 H new ATOM 805 N ASP A 65 10.209 -10.645 5.457 1.00 0.00 N ATOM 806 CA ASP A 65 11.121 -9.507 5.528 1.00 0.00 C ATOM 807 C ASP A 65 10.648 -8.409 4.590 1.00 0.00 C ATOM 808 O ASP A 65 10.725 -7.215 4.888 1.00 0.00 O ATOM 809 CB ASP A 65 12.532 -9.930 5.113 1.00 0.00 C ATOM 810 CG ASP A 65 13.064 -11.102 5.911 1.00 0.00 C ATOM 811 OD1 ASP A 65 12.637 -12.252 5.655 1.00 0.00 O ATOM 812 OD2 ASP A 65 13.933 -10.886 6.776 1.00 0.00 O ATOM 0 H ASP A 65 10.592 -11.461 4.980 1.00 0.00 H new ATOM 0 HA ASP A 65 11.136 -9.142 6.555 1.00 0.00 H new ATOM 0 HB2 ASP A 65 12.529 -10.191 4.055 1.00 0.00 H new ATOM 0 HB3 ASP A 65 13.207 -9.083 5.231 1.00 0.00 H new ATOM 817 N ARG A 66 10.123 -8.845 3.460 1.00 0.00 N ATOM 818 CA ARG A 66 9.773 -7.960 2.370 1.00 0.00 C ATOM 819 C ARG A 66 8.551 -7.118 2.694 1.00 0.00 C ATOM 820 O ARG A 66 8.434 -5.985 2.225 1.00 0.00 O ATOM 821 CB ARG A 66 9.521 -8.801 1.135 1.00 0.00 C ATOM 822 CG ARG A 66 9.364 -8.018 -0.144 1.00 0.00 C ATOM 823 CD ARG A 66 10.574 -7.145 -0.389 1.00 0.00 C ATOM 824 NE ARG A 66 11.823 -7.903 -0.307 1.00 0.00 N ATOM 825 CZ ARG A 66 12.468 -8.414 -1.356 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.000 -8.230 -2.585 1.00 0.00 N ATOM 827 NH2 ARG A 66 13.581 -9.107 -1.170 1.00 0.00 N ATOM 0 H ARG A 66 9.927 -9.829 3.274 1.00 0.00 H new ATOM 0 HA ARG A 66 10.597 -7.268 2.199 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.347 -9.502 1.016 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.620 -9.394 1.294 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.228 -8.703 -0.981 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.468 -7.399 -0.090 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.494 -6.683 -1.373 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.592 -6.337 0.342 1.00 0.00 H new ATOM 0 HE ARG A 66 12.228 -8.051 0.617 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.143 -7.696 -2.730 1.00 0.00 H new ATOM 0 HH12 ARG A 66 12.497 -8.623 -3.384 1.00 0.00 H new ATOM 0 HH21 ARG A 66 13.942 -9.248 -0.227 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.077 -9.499 -1.970 1.00 0.00 H new ATOM 841 N CYS A 67 7.638 -7.669 3.482 1.00 0.00 N ATOM 842 CA CYS A 67 6.433 -6.941 3.856 1.00 0.00 C ATOM 843 C CYS A 67 6.804 -5.649 4.574 1.00 0.00 C ATOM 844 O CYS A 67 6.239 -4.602 4.296 1.00 0.00 O ATOM 845 CB CYS A 67 5.511 -7.807 4.722 1.00 0.00 C ATOM 846 SG CYS A 67 6.134 -8.166 6.378 1.00 0.00 S ATOM 0 H CYS A 67 7.707 -8.609 3.872 1.00 0.00 H new ATOM 0 HA CYS A 67 5.886 -6.688 2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 67 4.547 -7.306 4.814 1.00 0.00 H new ATOM 0 HB3 CYS A 67 5.332 -8.750 4.205 1.00 0.00 H new ATOM 0 HG CYS A 67 7.306 -8.721 6.290 1.00 0.00 H new ATOM 852 N GLU A 68 7.791 -5.724 5.458 1.00 0.00 N ATOM 853 CA GLU A 68 8.263 -4.552 6.184 1.00 0.00 C ATOM 854 C GLU A 68 8.967 -3.574 5.248 1.00 0.00 C ATOM 855 O GLU A 68 8.839 -2.357 5.396 1.00 0.00 O ATOM 856 CB GLU A 68 9.194 -4.981 7.315 1.00 0.00 C ATOM 857 CG GLU A 68 8.456 -5.630 8.469 1.00 0.00 C ATOM 858 CD GLU A 68 7.636 -4.636 9.265 1.00 0.00 C ATOM 859 OE1 GLU A 68 8.188 -4.009 10.197 1.00 0.00 O ATOM 860 OE2 GLU A 68 6.438 -4.468 8.962 1.00 0.00 O ATOM 0 H GLU A 68 8.282 -6.588 5.690 1.00 0.00 H new ATOM 0 HA GLU A 68 7.401 -4.040 6.611 1.00 0.00 H new ATOM 0 HB2 GLU A 68 9.935 -5.679 6.925 1.00 0.00 H new ATOM 0 HB3 GLU A 68 9.738 -4.111 7.681 1.00 0.00 H new ATOM 0 HG2 GLU A 68 7.800 -6.411 8.084 1.00 0.00 H new ATOM 0 HG3 GLU A 68 9.175 -6.115 9.129 1.00 0.00 H new ATOM 867 N HIS A 69 9.704 -4.103 4.278 1.00 0.00 N ATOM 868 CA HIS A 69 10.354 -3.266 3.272 1.00 0.00 C ATOM 869 C HIS A 69 9.300 -2.493 2.478 1.00 0.00 C ATOM 870 O HIS A 69 9.423 -1.285 2.264 1.00 0.00 O ATOM 871 CB HIS A 69 11.211 -4.132 2.331 1.00 0.00 C ATOM 872 CG HIS A 69 11.971 -3.361 1.285 1.00 0.00 C ATOM 873 ND1 HIS A 69 13.346 -3.312 1.233 1.00 0.00 N ATOM 874 CD2 HIS A 69 11.537 -2.640 0.226 1.00 0.00 C ATOM 875 CE1 HIS A 69 13.719 -2.593 0.192 1.00 0.00 C ATOM 876 NE2 HIS A 69 12.640 -2.176 -0.441 1.00 0.00 N ATOM 0 H HIS A 69 9.867 -5.104 4.165 1.00 0.00 H new ATOM 0 HA HIS A 69 11.008 -2.552 3.773 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.921 -4.702 2.930 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.563 -4.853 1.832 1.00 0.00 H new ATOM 0 HD2 HIS A 69 10.507 -2.462 -0.045 1.00 0.00 H new ATOM 0 HE1 HIS A 69 14.739 -2.381 -0.094 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.629 -1.604 -1.285 1.00 0.00 H new ATOM 885 N ALA A 70 8.258 -3.201 2.062 1.00 0.00 N ATOM 886 CA ALA A 70 7.187 -2.604 1.277 1.00 0.00 C ATOM 887 C ALA A 70 6.319 -1.693 2.144 1.00 0.00 C ATOM 888 O ALA A 70 5.735 -0.728 1.651 1.00 0.00 O ATOM 889 CB ALA A 70 6.350 -3.691 0.621 1.00 0.00 C ATOM 0 H ALA A 70 8.132 -4.194 2.257 1.00 0.00 H new ATOM 0 HA ALA A 70 7.631 -1.990 0.493 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.552 -3.233 0.037 1.00 0.00 H new ATOM 0 HB2 ALA A 70 6.982 -4.291 -0.034 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.916 -4.330 1.390 1.00 0.00 H new ATOM 895 N ALA A 71 6.252 -2.002 3.440 1.00 0.00 N ATOM 896 CA ALA A 71 5.539 -1.175 4.402 1.00 0.00 C ATOM 897 C ALA A 71 6.117 0.222 4.389 1.00 0.00 C ATOM 898 O ALA A 71 5.395 1.216 4.409 1.00 0.00 O ATOM 899 CB ALA A 71 5.646 -1.767 5.799 1.00 0.00 C ATOM 0 H ALA A 71 6.690 -2.829 3.846 1.00 0.00 H new ATOM 0 HA ALA A 71 4.486 -1.138 4.124 1.00 0.00 H new ATOM 0 HB1 ALA A 71 5.107 -1.135 6.504 1.00 0.00 H new ATOM 0 HB2 ALA A 71 5.213 -2.767 5.804 1.00 0.00 H new ATOM 0 HB3 ALA A 71 6.695 -1.824 6.091 1.00 0.00 H new ATOM 905 N ARG A 72 7.440 0.274 4.329 1.00 0.00 N ATOM 906 CA ARG A 72 8.159 1.528 4.314 1.00 0.00 C ATOM 907 C ARG A 72 7.846 2.292 3.034 1.00 0.00 C ATOM 908 O ARG A 72 7.585 3.495 3.073 1.00 0.00 O ATOM 909 CB ARG A 72 9.666 1.260 4.437 1.00 0.00 C ATOM 910 CG ARG A 72 10.508 2.464 4.858 1.00 0.00 C ATOM 911 CD ARG A 72 10.629 3.504 3.754 1.00 0.00 C ATOM 912 NE ARG A 72 11.202 2.947 2.529 1.00 0.00 N ATOM 913 CZ ARG A 72 10.990 3.458 1.313 1.00 0.00 C ATOM 914 NH1 ARG A 72 10.185 4.503 1.163 1.00 0.00 N ATOM 915 NH2 ARG A 72 11.567 2.918 0.249 1.00 0.00 N ATOM 0 H ARG A 72 8.038 -0.551 4.290 1.00 0.00 H new ATOM 0 HA ARG A 72 7.845 2.138 5.161 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.819 0.459 5.160 1.00 0.00 H new ATOM 0 HB3 ARG A 72 10.034 0.897 3.477 1.00 0.00 H new ATOM 0 HG2 ARG A 72 10.062 2.925 5.740 1.00 0.00 H new ATOM 0 HG3 ARG A 72 11.504 2.125 5.144 1.00 0.00 H new ATOM 0 HD2 ARG A 72 9.644 3.917 3.537 1.00 0.00 H new ATOM 0 HD3 ARG A 72 11.251 4.329 4.101 1.00 0.00 H new ATOM 0 HE ARG A 72 11.797 2.122 2.608 1.00 0.00 H new ATOM 0 HH11 ARG A 72 9.728 4.916 1.976 1.00 0.00 H new ATOM 0 HH12 ARG A 72 10.023 4.893 0.235 1.00 0.00 H new ATOM 0 HH21 ARG A 72 12.177 2.108 0.356 1.00 0.00 H new ATOM 0 HH22 ARG A 72 11.401 3.313 -0.677 1.00 0.00 H new ATOM 929 N ILE A 73 7.874 1.584 1.904 1.00 0.00 N ATOM 930 CA ILE A 73 7.580 2.192 0.606 1.00 0.00 C ATOM 931 C ILE A 73 6.216 2.879 0.624 1.00 0.00 C ATOM 932 O ILE A 73 6.097 4.057 0.286 1.00 0.00 O ATOM 933 CB ILE A 73 7.605 1.147 -0.534 1.00 0.00 C ATOM 934 CG1 ILE A 73 8.974 0.469 -0.616 1.00 0.00 C ATOM 935 CG2 ILE A 73 7.258 1.800 -1.867 1.00 0.00 C ATOM 936 CD1 ILE A 73 9.063 -0.599 -1.690 1.00 0.00 C ATOM 0 H ILE A 73 8.097 0.590 1.862 1.00 0.00 H new ATOM 0 HA ILE A 73 8.359 2.931 0.419 1.00 0.00 H new ATOM 0 HB ILE A 73 6.856 0.386 -0.314 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.734 1.227 -0.806 1.00 0.00 H new ATOM 0 HG13 ILE A 73 9.206 0.020 0.350 1.00 0.00 H new ATOM 0 HG21 ILE A 73 7.281 1.049 -2.657 1.00 0.00 H new ATOM 0 HG22 ILE A 73 6.261 2.236 -1.810 1.00 0.00 H new ATOM 0 HG23 ILE A 73 7.984 2.582 -2.089 1.00 0.00 H new ATOM 0 HD11 ILE A 73 10.062 -1.035 -1.688 1.00 0.00 H new ATOM 0 HD12 ILE A 73 8.327 -1.378 -1.490 1.00 0.00 H new ATOM 0 HD13 ILE A 73 8.864 -0.153 -2.664 1.00 0.00 H new ATOM 948 N ILE A 74 5.196 2.143 1.039 1.00 0.00 N ATOM 949 CA ILE A 74 3.836 2.671 1.070 1.00 0.00 C ATOM 950 C ILE A 74 3.695 3.769 2.128 1.00 0.00 C ATOM 951 O ILE A 74 3.095 4.813 1.875 1.00 0.00 O ATOM 952 CB ILE A 74 2.810 1.547 1.345 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.936 0.449 0.288 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.390 2.104 1.370 1.00 0.00 C ATOM 955 CD1 ILE A 74 2.219 -0.833 0.655 1.00 0.00 C ATOM 0 H ILE A 74 5.282 1.178 1.359 1.00 0.00 H new ATOM 0 HA ILE A 74 3.632 3.101 0.089 1.00 0.00 H new ATOM 0 HB ILE A 74 3.022 1.118 2.324 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.539 0.819 -0.657 1.00 0.00 H new ATOM 0 HG13 ILE A 74 3.992 0.231 0.127 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.685 1.296 1.565 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.307 2.855 2.156 1.00 0.00 H new ATOM 0 HG23 ILE A 74 1.161 2.560 0.407 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.352 -1.565 -0.141 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.631 -1.228 1.584 1.00 0.00 H new ATOM 0 HD13 ILE A 74 1.156 -0.630 0.787 1.00 0.00 H new ATOM 967 N ASN A 75 4.269 3.536 3.305 1.00 0.00 N ATOM 968 CA ASN A 75 4.177 4.484 4.419 1.00 0.00 C ATOM 969 C ASN A 75 4.805 5.824 4.058 1.00 0.00 C ATOM 970 O ASN A 75 4.206 6.879 4.261 1.00 0.00 O ATOM 971 CB ASN A 75 4.876 3.915 5.652 1.00 0.00 C ATOM 972 CG ASN A 75 4.622 4.730 6.908 1.00 0.00 C ATOM 973 OD1 ASN A 75 3.595 5.401 7.043 1.00 0.00 O ATOM 974 ND2 ASN A 75 5.552 4.658 7.846 1.00 0.00 N ATOM 0 H ASN A 75 4.806 2.695 3.516 1.00 0.00 H new ATOM 0 HA ASN A 75 3.120 4.642 4.634 1.00 0.00 H new ATOM 0 HB2 ASN A 75 4.537 2.892 5.815 1.00 0.00 H new ATOM 0 HB3 ASN A 75 5.949 3.870 5.466 1.00 0.00 H new ATOM 0 HD21 ASN A 75 5.435 5.169 8.721 1.00 0.00 H new ATOM 0 HD22 ASN A 75 6.387 4.092 7.694 1.00 0.00 H new ATOM 981 N ASP A 76 6.015 5.770 3.518 1.00 0.00 N ATOM 982 CA ASP A 76 6.747 6.977 3.146 1.00 0.00 C ATOM 983 C ASP A 76 6.019 7.731 2.038 1.00 0.00 C ATOM 984 O ASP A 76 6.060 8.962 1.981 1.00 0.00 O ATOM 985 CB ASP A 76 8.166 6.620 2.710 1.00 0.00 C ATOM 986 CG ASP A 76 8.990 7.833 2.332 1.00 0.00 C ATOM 987 OD1 ASP A 76 9.343 8.625 3.233 1.00 0.00 O ATOM 988 OD2 ASP A 76 9.313 7.985 1.135 1.00 0.00 O ATOM 0 H ASP A 76 6.513 4.901 3.327 1.00 0.00 H new ATOM 0 HA ASP A 76 6.804 7.629 4.018 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.665 6.086 3.518 1.00 0.00 H new ATOM 0 HB3 ASP A 76 8.119 5.940 1.860 1.00 0.00 H new ATOM 993 N LEU A 77 5.343 6.988 1.171 1.00 0.00 N ATOM 994 CA LEU A 77 4.513 7.584 0.129 1.00 0.00 C ATOM 995 C LEU A 77 3.353 8.334 0.776 1.00 0.00 C ATOM 996 O LEU A 77 3.098 9.500 0.467 1.00 0.00 O ATOM 997 CB LEU A 77 3.992 6.488 -0.819 1.00 0.00 C ATOM 998 CG LEU A 77 3.338 6.959 -2.130 1.00 0.00 C ATOM 999 CD1 LEU A 77 3.219 5.795 -3.095 1.00 0.00 C ATOM 1000 CD2 LEU A 77 1.960 7.561 -1.887 1.00 0.00 C ATOM 0 H LEU A 77 5.353 5.968 1.168 1.00 0.00 H new ATOM 0 HA LEU A 77 5.106 8.287 -0.456 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.826 5.833 -1.071 1.00 0.00 H new ATOM 0 HB3 LEU A 77 3.266 5.885 -0.274 1.00 0.00 H new ATOM 0 HG LEU A 77 3.975 7.733 -2.558 1.00 0.00 H new ATOM 0 HD11 LEU A 77 2.755 6.136 -4.021 1.00 0.00 H new ATOM 0 HD12 LEU A 77 4.211 5.398 -3.311 1.00 0.00 H new ATOM 0 HD13 LEU A 77 2.605 5.013 -2.648 1.00 0.00 H new ATOM 0 HD21 LEU A 77 1.531 7.882 -2.836 1.00 0.00 H new ATOM 0 HD22 LEU A 77 1.312 6.813 -1.430 1.00 0.00 H new ATOM 0 HD23 LEU A 77 2.050 8.419 -1.221 1.00 0.00 H new ATOM 1012 N LEU A 78 2.665 7.660 1.690 1.00 0.00 N ATOM 1013 CA LEU A 78 1.524 8.242 2.385 1.00 0.00 C ATOM 1014 C LEU A 78 1.938 9.469 3.183 1.00 0.00 C ATOM 1015 O LEU A 78 1.187 10.435 3.286 1.00 0.00 O ATOM 1016 CB LEU A 78 0.888 7.214 3.322 1.00 0.00 C ATOM 1017 CG LEU A 78 0.395 5.937 2.642 1.00 0.00 C ATOM 1018 CD1 LEU A 78 -0.165 4.970 3.671 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.654 6.265 1.590 1.00 0.00 C ATOM 0 H LEU A 78 2.880 6.703 1.968 1.00 0.00 H new ATOM 0 HA LEU A 78 0.795 8.544 1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 78 1.616 6.943 4.087 1.00 0.00 H new ATOM 0 HB3 LEU A 78 0.048 7.683 3.834 1.00 0.00 H new ATOM 0 HG LEU A 78 1.241 5.460 2.147 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.512 4.066 3.170 1.00 0.00 H new ATOM 0 HD12 LEU A 78 0.614 4.711 4.389 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -0.999 5.438 4.194 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -0.994 5.344 1.116 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.500 6.764 2.063 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.220 6.923 0.836 1.00 0.00 H new