USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 493 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 30 HIS : no HD1:sc= -0.688 K(o=-0.69,f=-1.8) USER MOD Set 1.2: A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 27:sc= 0.222 USER MOD Single : A 19 ASN : amide:sc= -0.0165 K(o=-0.017,f=-1.8!) USER MOD Single : A 21 MET CE :methyl 164:sc= -0.163 (180deg=-0.502) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0.656! (180deg=0.656!) USER MOD Single : A 28 ASN : amide:sc= -0.0329 X(o=-0.033,f=-0.22) USER MOD Single : A 35 HIS : no HE2:sc= 0.55 K(o=0.55,f=-3.8!) USER MOD Single : A 37 SER OG : rot -93:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -175:sc= 1.23 (180deg=1.14) USER MOD Single : A 42 MET CE :methyl -150:sc= 0 (180deg=-0.369) USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 52 LYS NZ :NH3+ 175:sc= 0.352 (180deg=0.118) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 MET CE :methyl 146:sc= -1.39 (180deg=-2.73!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 THR OG1 : rot 180:sc= 0.0166 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 6 8.601 -8.879 6.506 1.00 0.00 N ATOM 82 CA VAL A 6 7.545 -7.938 6.274 1.00 0.00 C ATOM 83 C VAL A 6 6.992 -8.282 4.901 1.00 0.00 C ATOM 84 O VAL A 6 7.734 -8.785 4.065 1.00 0.00 O ATOM 85 CB VAL A 6 8.069 -6.456 6.299 1.00 0.00 C ATOM 86 CG1 VAL A 6 6.935 -5.471 6.160 1.00 0.00 C ATOM 87 CG2 VAL A 6 8.851 -6.151 7.574 1.00 0.00 C ATOM 0 HA VAL A 6 6.786 -8.002 7.054 1.00 0.00 H new ATOM 0 HB VAL A 6 8.740 -6.351 5.447 1.00 0.00 H new ATOM 0 HG11 VAL A 6 7.331 -4.456 6.181 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.420 -5.640 5.214 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.234 -5.604 6.984 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.195 -5.117 7.551 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.207 -6.300 8.440 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.710 -6.818 7.642 1.00 0.00 H new ATOM 97 N ILE A 7 5.730 -8.033 4.666 1.00 0.00 N ATOM 98 CA ILE A 7 5.104 -8.439 3.431 1.00 0.00 C ATOM 99 C ILE A 7 4.894 -7.244 2.508 1.00 0.00 C ATOM 100 O ILE A 7 4.321 -6.234 2.906 1.00 0.00 O ATOM 101 CB ILE A 7 3.743 -9.151 3.708 1.00 0.00 C ATOM 102 CG1 ILE A 7 3.946 -10.438 4.537 1.00 0.00 C ATOM 103 CG2 ILE A 7 2.985 -9.452 2.421 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.844 -11.484 3.886 1.00 0.00 C ATOM 0 H ILE A 7 5.111 -7.549 5.316 1.00 0.00 H new ATOM 0 HA ILE A 7 5.771 -9.144 2.935 1.00 0.00 H new ATOM 0 HB ILE A 7 3.135 -8.460 4.292 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.370 -10.167 5.504 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.971 -10.886 4.730 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.044 -9.947 2.660 1.00 0.00 H new ATOM 0 HG22 ILE A 7 2.781 -8.521 1.893 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.587 -10.104 1.788 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.927 -12.351 4.541 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.414 -11.790 2.932 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.834 -11.060 3.718 1.00 0.00 H new ATOM 116 N GLU A 8 5.398 -7.355 1.300 1.00 0.00 N ATOM 117 CA GLU A 8 5.212 -6.339 0.293 1.00 0.00 C ATOM 118 C GLU A 8 4.132 -6.805 -0.678 1.00 0.00 C ATOM 119 O GLU A 8 4.244 -7.896 -1.268 1.00 0.00 O ATOM 120 CB GLU A 8 6.502 -6.099 -0.522 1.00 0.00 C ATOM 121 CG GLU A 8 7.797 -5.983 0.281 1.00 0.00 C ATOM 122 CD GLU A 8 8.289 -7.317 0.804 1.00 0.00 C ATOM 123 OE1 GLU A 8 7.887 -8.381 0.223 1.00 0.00 O ATOM 124 OE2 GLU A 8 9.060 -7.330 1.768 1.00 0.00 O ATOM 0 H GLU A 8 5.949 -8.155 0.989 1.00 0.00 H new ATOM 0 HA GLU A 8 4.935 -5.414 0.798 1.00 0.00 H new ATOM 0 HB2 GLU A 8 6.613 -6.916 -1.235 1.00 0.00 H new ATOM 0 HB3 GLU A 8 6.376 -5.185 -1.102 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.569 -5.538 -0.347 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.639 -5.306 1.120 1.00 0.00 H new ATOM 131 N LEU A 9 3.110 -6.005 -0.823 1.00 0.00 N ATOM 132 CA LEU A 9 1.995 -6.259 -1.736 1.00 0.00 C ATOM 133 C LEU A 9 1.882 -5.082 -2.680 1.00 0.00 C ATOM 134 O LEU A 9 2.454 -4.033 -2.412 1.00 0.00 O ATOM 135 CB LEU A 9 0.660 -6.441 -0.983 1.00 0.00 C ATOM 136 CG LEU A 9 0.554 -7.623 -0.007 1.00 0.00 C ATOM 137 CD1 LEU A 9 -0.849 -7.702 0.567 1.00 0.00 C ATOM 138 CD2 LEU A 9 0.914 -8.929 -0.696 1.00 0.00 C ATOM 0 H LEU A 9 3.014 -5.133 -0.303 1.00 0.00 H new ATOM 0 HA LEU A 9 2.192 -7.184 -2.277 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.460 -5.526 -0.426 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.133 -6.544 -1.724 1.00 0.00 H new ATOM 0 HG LEU A 9 1.262 -7.460 0.806 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.913 -8.543 1.257 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.077 -6.778 1.099 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.566 -7.842 -0.242 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.831 -9.751 0.016 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.233 -9.101 -1.529 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.937 -8.874 -1.069 1.00 0.00 H new ATOM 150 N GLU A 10 1.210 -5.244 -3.781 1.00 0.00 N ATOM 151 CA GLU A 10 1.037 -4.136 -4.694 1.00 0.00 C ATOM 152 C GLU A 10 -0.402 -3.657 -4.668 1.00 0.00 C ATOM 153 O GLU A 10 -1.320 -4.441 -4.447 1.00 0.00 O ATOM 154 CB GLU A 10 1.423 -4.495 -6.126 1.00 0.00 C ATOM 155 CG GLU A 10 2.860 -4.949 -6.319 1.00 0.00 C ATOM 156 CD GLU A 10 3.214 -4.995 -7.781 1.00 0.00 C ATOM 157 OE1 GLU A 10 2.626 -5.802 -8.539 1.00 0.00 O ATOM 158 OE2 GLU A 10 3.989 -4.135 -8.239 1.00 0.00 O ATOM 0 H GLU A 10 0.774 -6.119 -4.073 1.00 0.00 H new ATOM 0 HA GLU A 10 1.704 -3.342 -4.358 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.760 -5.286 -6.476 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.246 -3.627 -6.761 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.534 -4.269 -5.798 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.997 -5.935 -5.876 1.00 0.00 H new ATOM 165 N GLY A 11 -0.594 -2.379 -4.875 1.00 0.00 N ATOM 166 CA GLY A 11 -1.919 -1.828 -4.887 1.00 0.00 C ATOM 167 C GLY A 11 -2.012 -0.636 -5.798 1.00 0.00 C ATOM 168 O GLY A 11 -1.002 -0.174 -6.333 1.00 0.00 O ATOM 0 H GLY A 11 0.152 -1.703 -5.037 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.628 -2.590 -5.210 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.202 -1.537 -3.875 1.00 0.00 H new ATOM 172 N THR A 12 -3.197 -0.143 -5.969 1.00 0.00 N ATOM 173 CA THR A 12 -3.461 1.001 -6.809 1.00 0.00 C ATOM 174 C THR A 12 -4.155 2.065 -5.972 1.00 0.00 C ATOM 175 O THR A 12 -5.141 1.787 -5.292 1.00 0.00 O ATOM 176 CB THR A 12 -4.371 0.593 -7.962 1.00 0.00 C ATOM 177 OG1 THR A 12 -3.813 -0.578 -8.582 1.00 0.00 O ATOM 178 CG2 THR A 12 -4.468 1.712 -8.995 1.00 0.00 C ATOM 0 H THR A 12 -4.031 -0.526 -5.523 1.00 0.00 H new ATOM 0 HA THR A 12 -2.526 1.389 -7.213 1.00 0.00 H new ATOM 0 HB THR A 12 -5.372 0.391 -7.580 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.385 -0.858 -9.326 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.122 1.400 -9.809 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.876 2.607 -8.525 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.476 1.930 -9.390 1.00 0.00 H new ATOM 186 N VAL A 13 -3.632 3.252 -5.988 1.00 0.00 N ATOM 187 CA VAL A 13 -4.173 4.313 -5.169 1.00 0.00 C ATOM 188 C VAL A 13 -5.272 5.075 -5.871 1.00 0.00 C ATOM 189 O VAL A 13 -5.134 5.455 -7.030 1.00 0.00 O ATOM 190 CB VAL A 13 -3.071 5.248 -4.633 1.00 0.00 C ATOM 191 CG1 VAL A 13 -2.225 5.741 -5.746 1.00 0.00 C ATOM 192 CG2 VAL A 13 -3.638 6.410 -3.825 1.00 0.00 C ATOM 0 H VAL A 13 -2.829 3.519 -6.558 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.631 3.835 -4.303 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.453 4.663 -3.952 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.452 6.400 -5.351 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.758 4.895 -6.250 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.842 6.291 -6.456 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.822 7.039 -3.470 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.304 7.001 -4.455 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.195 6.022 -2.972 1.00 0.00 H new ATOM 202 N LEU A 14 -6.365 5.258 -5.182 1.00 0.00 N ATOM 203 CA LEU A 14 -7.484 5.972 -5.736 1.00 0.00 C ATOM 204 C LEU A 14 -7.614 7.367 -5.147 1.00 0.00 C ATOM 205 O LEU A 14 -7.934 8.307 -5.859 1.00 0.00 O ATOM 206 CB LEU A 14 -8.787 5.182 -5.563 1.00 0.00 C ATOM 207 CG LEU A 14 -8.846 3.806 -6.249 1.00 0.00 C ATOM 208 CD1 LEU A 14 -10.191 3.148 -6.005 1.00 0.00 C ATOM 209 CD2 LEU A 14 -8.583 3.929 -7.747 1.00 0.00 C ATOM 0 H LEU A 14 -6.505 4.920 -4.230 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.294 6.085 -6.803 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.962 5.040 -4.497 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.608 5.789 -5.943 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.065 3.181 -5.816 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.215 2.176 -6.497 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.342 3.016 -4.934 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -10.983 3.779 -6.408 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.631 2.942 -8.207 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.336 4.576 -8.197 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.594 4.357 -7.909 1.00 0.00 H new ATOM 221 N ASP A 15 -7.303 7.518 -3.866 1.00 0.00 N ATOM 222 CA ASP A 15 -7.563 8.791 -3.191 1.00 0.00 C ATOM 223 C ASP A 15 -6.332 9.260 -2.439 1.00 0.00 C ATOM 224 O ASP A 15 -5.501 8.448 -1.997 1.00 0.00 O ATOM 225 CB ASP A 15 -8.698 8.652 -2.168 1.00 0.00 C ATOM 226 CG ASP A 15 -9.981 8.019 -2.698 1.00 0.00 C ATOM 227 OD1 ASP A 15 -10.053 6.750 -2.734 1.00 0.00 O ATOM 228 OD2 ASP A 15 -10.918 8.748 -3.023 1.00 0.00 O ATOM 0 H ASP A 15 -6.880 6.796 -3.282 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.838 9.508 -3.964 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.338 8.056 -1.330 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.935 9.641 -1.777 1.00 0.00 H new ATOM 233 N THR A 16 -6.233 10.550 -2.263 1.00 0.00 N ATOM 234 CA THR A 16 -5.138 11.169 -1.550 1.00 0.00 C ATOM 235 C THR A 16 -5.577 11.527 -0.133 1.00 0.00 C ATOM 236 O THR A 16 -6.660 12.092 0.048 1.00 0.00 O ATOM 237 CB THR A 16 -4.726 12.460 -2.274 1.00 0.00 C ATOM 238 OG1 THR A 16 -5.905 13.244 -2.528 1.00 0.00 O ATOM 239 CG2 THR A 16 -4.042 12.155 -3.587 1.00 0.00 C ATOM 0 H THR A 16 -6.921 11.216 -2.616 1.00 0.00 H new ATOM 0 HA THR A 16 -4.301 10.472 -1.511 1.00 0.00 H new ATOM 0 HB THR A 16 -4.027 13.007 -1.642 1.00 0.00 H new ATOM 0 HG1 THR A 16 -6.587 13.036 -1.856 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.762 13.088 -4.077 1.00 0.00 H new ATOM 0 HG22 THR A 16 -3.148 11.560 -3.402 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.722 11.597 -4.231 1.00 0.00 H new ATOM 247 N LEU A 17 -4.764 11.224 0.855 1.00 0.00 N ATOM 248 CA LEU A 17 -5.101 11.560 2.219 1.00 0.00 C ATOM 249 C LEU A 17 -4.171 12.683 2.700 1.00 0.00 C ATOM 250 O LEU A 17 -3.041 12.811 2.212 1.00 0.00 O ATOM 251 CB LEU A 17 -4.980 10.341 3.167 1.00 0.00 C ATOM 252 CG LEU A 17 -5.772 9.062 2.818 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.666 8.053 3.943 1.00 0.00 C ATOM 254 CD2 LEU A 17 -7.230 9.370 2.500 1.00 0.00 C ATOM 0 H LEU A 17 -3.869 10.748 0.740 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.141 11.887 2.240 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.926 10.072 3.231 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.288 10.662 4.162 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.330 8.631 1.920 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.229 7.157 3.682 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.620 7.791 4.099 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.073 8.484 4.858 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.753 8.445 2.260 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.700 9.838 3.365 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.281 10.048 1.648 1.00 0.00 H new ATOM 266 N PRO A 18 -4.635 13.543 3.612 1.00 0.00 N ATOM 267 CA PRO A 18 -3.808 14.612 4.175 1.00 0.00 C ATOM 268 C PRO A 18 -2.576 14.071 4.926 1.00 0.00 C ATOM 269 O PRO A 18 -2.572 12.924 5.398 1.00 0.00 O ATOM 270 CB PRO A 18 -4.749 15.326 5.159 1.00 0.00 C ATOM 271 CG PRO A 18 -6.119 14.949 4.724 1.00 0.00 C ATOM 272 CD PRO A 18 -6.004 13.565 4.165 1.00 0.00 C ATOM 0 HA PRO A 18 -3.411 15.260 3.394 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.560 15.011 6.185 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.608 16.406 5.127 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.816 14.976 5.561 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.496 15.644 3.973 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.140 12.806 4.935 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.753 13.377 3.396 1.00 0.00 H new ATOM 280 N ASN A 19 -1.521 14.890 4.970 1.00 0.00 N ATOM 281 CA ASN A 19 -0.284 14.601 5.734 1.00 0.00 C ATOM 282 C ASN A 19 0.557 13.489 5.115 1.00 0.00 C ATOM 283 O ASN A 19 1.314 12.802 5.829 1.00 0.00 O ATOM 284 CB ASN A 19 -0.583 14.304 7.228 1.00 0.00 C ATOM 285 CG ASN A 19 -1.119 15.509 8.000 1.00 0.00 C ATOM 286 OD1 ASN A 19 -1.764 16.386 7.445 1.00 0.00 O ATOM 287 ND2 ASN A 19 -0.861 15.551 9.287 1.00 0.00 N ATOM 0 H ASN A 19 -1.492 15.782 4.475 1.00 0.00 H new ATOM 0 HA ASN A 19 0.313 15.511 5.682 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -1.308 13.493 7.290 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.330 13.953 7.709 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.202 16.330 9.850 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.320 14.804 9.723 1.00 0.00 H new ATOM 294 N ALA A 20 0.456 13.356 3.781 1.00 0.00 N ATOM 295 CA ALA A 20 1.248 12.403 2.972 1.00 0.00 C ATOM 296 C ALA A 20 0.806 10.951 3.186 1.00 0.00 C ATOM 297 O ALA A 20 1.608 10.000 3.105 1.00 0.00 O ATOM 298 CB ALA A 20 2.750 12.588 3.201 1.00 0.00 C ATOM 0 H ALA A 20 -0.188 13.916 3.222 1.00 0.00 H new ATOM 0 HA ALA A 20 1.050 12.632 1.925 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.302 11.872 2.592 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.039 13.601 2.921 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.981 12.422 4.253 1.00 0.00 H new ATOM 304 N MET A 21 -0.462 10.782 3.448 1.00 0.00 N ATOM 305 CA MET A 21 -1.059 9.467 3.512 1.00 0.00 C ATOM 306 C MET A 21 -1.841 9.235 2.246 1.00 0.00 C ATOM 307 O MET A 21 -2.198 10.184 1.559 1.00 0.00 O ATOM 308 CB MET A 21 -1.979 9.312 4.716 1.00 0.00 C ATOM 309 CG MET A 21 -1.410 8.477 5.838 1.00 0.00 C ATOM 310 SD MET A 21 0.049 9.201 6.641 1.00 0.00 S ATOM 311 CE MET A 21 -0.686 10.661 7.383 1.00 0.00 C ATOM 0 H MET A 21 -1.113 11.548 3.623 1.00 0.00 H new ATOM 0 HA MET A 21 -0.261 8.732 3.618 1.00 0.00 H new ATOM 0 HB2 MET A 21 -2.219 10.302 5.103 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.916 8.863 4.386 1.00 0.00 H new ATOM 0 HG2 MET A 21 -2.185 8.322 6.589 1.00 0.00 H new ATOM 0 HG3 MET A 21 -1.145 7.495 5.446 1.00 0.00 H new ATOM 0 HE1 MET A 21 -0.011 11.064 8.138 1.00 0.00 H new ATOM 0 HE2 MET A 21 -0.859 11.413 6.613 1.00 0.00 H new ATOM 0 HE3 MET A 21 -1.635 10.394 7.849 1.00 0.00 H new ATOM 321 N PHE A 22 -2.097 8.004 1.913 1.00 0.00 N ATOM 322 CA PHE A 22 -2.852 7.699 0.718 1.00 0.00 C ATOM 323 C PHE A 22 -3.782 6.545 0.960 1.00 0.00 C ATOM 324 O PHE A 22 -3.488 5.651 1.774 1.00 0.00 O ATOM 325 CB PHE A 22 -1.927 7.399 -0.484 1.00 0.00 C ATOM 326 CG PHE A 22 -1.130 8.587 -0.959 1.00 0.00 C ATOM 327 CD1 PHE A 22 -1.639 9.441 -1.919 1.00 0.00 C ATOM 328 CD2 PHE A 22 0.115 8.858 -0.430 1.00 0.00 C ATOM 329 CE1 PHE A 22 -0.915 10.539 -2.337 1.00 0.00 C ATOM 330 CE2 PHE A 22 0.841 9.953 -0.847 1.00 0.00 C ATOM 331 CZ PHE A 22 0.327 10.793 -1.800 1.00 0.00 C ATOM 0 H PHE A 22 -1.797 7.189 2.448 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.441 8.582 0.471 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.239 6.600 -0.208 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.532 7.027 -1.311 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.612 9.247 -2.346 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.527 8.202 0.322 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.323 11.200 -3.087 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.815 10.149 -0.423 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.894 11.651 -2.129 1.00 0.00 H new ATOM 341 N LYS A 23 -4.905 6.577 0.291 1.00 0.00 N ATOM 342 CA LYS A 23 -5.859 5.509 0.344 1.00 0.00 C ATOM 343 C LYS A 23 -5.673 4.675 -0.890 1.00 0.00 C ATOM 344 O LYS A 23 -5.995 5.100 -2.024 1.00 0.00 O ATOM 345 CB LYS A 23 -7.289 6.027 0.442 1.00 0.00 C ATOM 346 CG LYS A 23 -8.336 4.943 0.246 1.00 0.00 C ATOM 347 CD LYS A 23 -9.740 5.504 0.234 1.00 0.00 C ATOM 348 CE LYS A 23 -10.693 4.530 -0.442 1.00 0.00 C ATOM 349 NZ LYS A 23 -10.285 4.290 -1.845 1.00 0.00 N ATOM 0 H LYS A 23 -5.182 7.353 -0.310 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.691 4.912 1.240 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.434 6.490 1.418 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.438 6.806 -0.306 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.146 4.422 -0.692 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.248 4.206 1.044 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.070 5.697 1.255 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.753 6.459 -0.291 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.706 3.587 0.105 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.707 4.928 -0.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.947 3.623 -2.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.295 5.189 -2.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.325 3.890 -1.864 1.00 0.00 H new ATOM 363 N VAL A 24 -5.108 3.551 -0.691 1.00 0.00 N ATOM 364 CA VAL A 24 -4.766 2.672 -1.775 1.00 0.00 C ATOM 365 C VAL A 24 -5.614 1.413 -1.684 1.00 0.00 C ATOM 366 O VAL A 24 -5.975 1.005 -0.606 1.00 0.00 O ATOM 367 CB VAL A 24 -3.236 2.314 -1.711 1.00 0.00 C ATOM 368 CG1 VAL A 24 -2.749 1.559 -2.922 1.00 0.00 C ATOM 369 CG2 VAL A 24 -2.367 3.538 -1.427 1.00 0.00 C ATOM 0 H VAL A 24 -4.860 3.195 0.232 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.963 3.166 -2.726 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.132 1.635 -0.865 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.686 1.344 -2.813 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.301 0.624 -3.014 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.907 2.163 -3.815 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.319 3.240 -1.392 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.509 4.276 -2.217 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.653 3.973 -0.469 1.00 0.00 H new ATOM 379 N GLU A 25 -5.976 0.847 -2.797 1.00 0.00 N ATOM 380 CA GLU A 25 -6.655 -0.417 -2.784 1.00 0.00 C ATOM 381 C GLU A 25 -5.747 -1.503 -3.294 1.00 0.00 C ATOM 382 O GLU A 25 -5.043 -1.328 -4.300 1.00 0.00 O ATOM 383 CB GLU A 25 -7.993 -0.434 -3.550 1.00 0.00 C ATOM 384 CG GLU A 25 -9.235 -0.103 -2.709 1.00 0.00 C ATOM 385 CD GLU A 25 -9.475 1.385 -2.438 1.00 0.00 C ATOM 386 OE1 GLU A 25 -8.694 2.042 -1.714 1.00 0.00 O ATOM 387 OE2 GLU A 25 -10.480 1.933 -2.949 1.00 0.00 O ATOM 0 H GLU A 25 -5.813 1.239 -3.725 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.913 -0.600 -1.741 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.931 0.279 -4.372 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.127 -1.421 -3.993 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.112 -0.508 -3.214 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.152 -0.619 -1.753 1.00 0.00 H new ATOM 394 N LEU A 26 -5.714 -2.590 -2.573 1.00 0.00 N ATOM 395 CA LEU A 26 -4.952 -3.767 -2.963 1.00 0.00 C ATOM 396 C LEU A 26 -5.618 -4.486 -4.124 1.00 0.00 C ATOM 397 O LEU A 26 -6.773 -4.214 -4.465 1.00 0.00 O ATOM 398 CB LEU A 26 -4.843 -4.757 -1.796 1.00 0.00 C ATOM 399 CG LEU A 26 -3.926 -4.392 -0.643 1.00 0.00 C ATOM 400 CD1 LEU A 26 -4.036 -5.443 0.452 1.00 0.00 C ATOM 401 CD2 LEU A 26 -2.486 -4.298 -1.126 1.00 0.00 C ATOM 0 H LEU A 26 -6.215 -2.695 -1.691 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.961 -3.422 -3.257 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.844 -4.911 -1.392 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.511 -5.714 -2.198 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.227 -3.423 -0.245 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.376 -5.178 1.278 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.065 -5.490 0.809 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.746 -6.415 0.054 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.838 -4.036 -0.290 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.177 -5.259 -1.537 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.410 -3.532 -1.898 1.00 0.00 H new ATOM 413 N GLU A 27 -4.906 -5.441 -4.670 1.00 0.00 N ATOM 414 CA GLU A 27 -5.398 -6.312 -5.718 1.00 0.00 C ATOM 415 C GLU A 27 -6.508 -7.222 -5.174 1.00 0.00 C ATOM 416 O GLU A 27 -7.410 -7.639 -5.897 1.00 0.00 O ATOM 417 CB GLU A 27 -4.230 -7.119 -6.353 1.00 0.00 C ATOM 418 CG GLU A 27 -3.026 -7.431 -5.421 1.00 0.00 C ATOM 419 CD GLU A 27 -3.390 -8.142 -4.131 1.00 0.00 C ATOM 420 OE1 GLU A 27 -3.755 -7.435 -3.153 1.00 0.00 O ATOM 421 OE2 GLU A 27 -3.328 -9.367 -4.085 1.00 0.00 O ATOM 0 H GLU A 27 -3.945 -5.642 -4.394 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.834 -5.706 -6.512 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.628 -8.063 -6.726 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.861 -6.566 -7.216 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.310 -8.044 -5.968 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.523 -6.496 -5.175 1.00 0.00 H new ATOM 428 N ASN A 28 -6.430 -7.469 -3.875 1.00 0.00 N ATOM 429 CA ASN A 28 -7.415 -8.236 -3.113 1.00 0.00 C ATOM 430 C ASN A 28 -8.712 -7.398 -2.897 1.00 0.00 C ATOM 431 O ASN A 28 -9.671 -7.842 -2.278 1.00 0.00 O ATOM 432 CB ASN A 28 -6.765 -8.641 -1.764 1.00 0.00 C ATOM 433 CG ASN A 28 -7.612 -9.546 -0.869 1.00 0.00 C ATOM 434 OD1 ASN A 28 -8.425 -10.332 -1.325 1.00 0.00 O ATOM 435 ND2 ASN A 28 -7.384 -9.463 0.427 1.00 0.00 N ATOM 0 H ASN A 28 -5.657 -7.133 -3.301 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.707 -9.133 -3.659 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -5.822 -9.146 -1.973 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.525 -7.734 -1.210 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.893 -10.065 1.074 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.698 -8.797 0.783 1.00 0.00 H new ATOM 442 N GLY A 29 -8.703 -6.153 -3.377 1.00 0.00 N ATOM 443 CA GLY A 29 -9.900 -5.320 -3.351 1.00 0.00 C ATOM 444 C GLY A 29 -10.168 -4.664 -2.014 1.00 0.00 C ATOM 445 O GLY A 29 -11.241 -4.123 -1.791 1.00 0.00 O ATOM 0 H GLY A 29 -7.883 -5.704 -3.786 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.807 -4.545 -4.112 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.761 -5.931 -3.623 1.00 0.00 H new ATOM 449 N HIS A 30 -9.227 -4.747 -1.115 1.00 0.00 N ATOM 450 CA HIS A 30 -9.382 -4.145 0.172 1.00 0.00 C ATOM 451 C HIS A 30 -8.729 -2.803 0.137 1.00 0.00 C ATOM 452 O HIS A 30 -7.803 -2.590 -0.655 1.00 0.00 O ATOM 453 CB HIS A 30 -8.738 -4.994 1.251 1.00 0.00 C ATOM 454 CG HIS A 30 -9.299 -4.737 2.629 1.00 0.00 C ATOM 455 ND1 HIS A 30 -10.584 -5.065 2.992 1.00 0.00 N ATOM 456 CD2 HIS A 30 -8.767 -4.106 3.693 1.00 0.00 C ATOM 457 CE1 HIS A 30 -10.812 -4.635 4.217 1.00 0.00 C ATOM 458 NE2 HIS A 30 -9.729 -4.041 4.664 1.00 0.00 N ATOM 0 H HIS A 30 -8.340 -5.230 -1.255 1.00 0.00 H new ATOM 0 HA HIS A 30 -10.443 -4.055 0.404 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.871 -6.047 1.003 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.665 -4.803 1.262 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -7.761 -3.720 3.767 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -11.736 -4.752 4.763 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -9.623 -3.605 5.580 1.00 0.00 H new ATOM 467 N GLU A 31 -9.113 -1.963 1.023 1.00 0.00 N ATOM 468 CA GLU A 31 -8.595 -0.670 1.092 1.00 0.00 C ATOM 469 C GLU A 31 -7.469 -0.709 2.089 1.00 0.00 C ATOM 470 O GLU A 31 -7.514 -1.431 3.098 1.00 0.00 O ATOM 471 CB GLU A 31 -9.697 0.313 1.566 1.00 0.00 C ATOM 472 CG GLU A 31 -10.038 0.284 3.084 1.00 0.00 C ATOM 473 CD GLU A 31 -10.442 -1.064 3.661 1.00 0.00 C ATOM 474 OE1 GLU A 31 -11.066 -1.877 2.956 1.00 0.00 O ATOM 475 OE2 GLU A 31 -10.076 -1.347 4.851 1.00 0.00 O ATOM 0 H GLU A 31 -9.815 -2.171 1.734 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.241 -0.332 0.118 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.389 1.325 1.303 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.608 0.102 1.006 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.170 0.646 3.636 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.848 0.990 3.266 1.00 0.00 H new ATOM 482 N ILE A 32 -6.458 -0.052 1.790 1.00 0.00 N ATOM 483 CA ILE A 32 -5.366 0.029 2.651 1.00 0.00 C ATOM 484 C ILE A 32 -5.015 1.464 2.821 1.00 0.00 C ATOM 485 O ILE A 32 -5.026 2.253 1.868 1.00 0.00 O ATOM 486 CB ILE A 32 -4.131 -0.792 2.159 1.00 0.00 C ATOM 487 CG1 ILE A 32 -3.786 -0.390 0.755 1.00 0.00 C ATOM 488 CG2 ILE A 32 -4.406 -2.288 2.225 1.00 0.00 C ATOM 489 CD1 ILE A 32 -2.494 -0.956 0.224 1.00 0.00 C ATOM 0 H ILE A 32 -6.349 0.465 0.917 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.649 -0.416 3.605 1.00 0.00 H new ATOM 0 HB ILE A 32 -3.288 -0.577 2.816 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.597 -0.699 0.096 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.734 0.698 0.708 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.530 -2.835 1.877 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -4.626 -2.572 3.254 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -5.260 -2.529 1.592 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -2.336 -0.607 -0.796 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.667 -0.626 0.853 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.544 -2.045 0.231 1.00 0.00 H new ATOM 501 N LEU A 33 -4.746 1.826 4.002 1.00 0.00 N ATOM 502 CA LEU A 33 -4.357 3.156 4.244 1.00 0.00 C ATOM 503 C LEU A 33 -2.896 3.092 4.381 1.00 0.00 C ATOM 504 O LEU A 33 -2.360 2.349 5.232 1.00 0.00 O ATOM 505 CB LEU A 33 -5.008 3.688 5.521 1.00 0.00 C ATOM 506 CG LEU A 33 -6.541 3.661 5.548 1.00 0.00 C ATOM 507 CD1 LEU A 33 -7.056 4.143 6.892 1.00 0.00 C ATOM 508 CD2 LEU A 33 -7.123 4.513 4.430 1.00 0.00 C ATOM 0 H LEU A 33 -4.786 1.224 4.824 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.665 3.832 3.446 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.638 3.106 6.365 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -4.678 4.716 5.674 1.00 0.00 H new ATOM 0 HG LEU A 33 -6.861 2.630 5.395 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.146 4.118 6.894 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.676 3.494 7.681 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.716 5.164 7.067 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.212 4.476 4.473 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.790 5.544 4.548 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.785 4.130 3.467 1.00 0.00 H new ATOM 520 N ALA A 34 -2.240 3.831 3.589 1.00 0.00 N ATOM 521 CA ALA A 34 -0.850 3.725 3.527 1.00 0.00 C ATOM 522 C ALA A 34 -0.184 5.043 3.760 1.00 0.00 C ATOM 523 O ALA A 34 -0.772 6.103 3.574 1.00 0.00 O ATOM 524 CB ALA A 34 -0.446 3.084 2.226 1.00 0.00 C ATOM 0 H ALA A 34 -2.651 4.526 2.966 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.507 3.078 4.334 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.640 3.003 2.182 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -0.887 2.089 2.158 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.798 3.695 1.395 1.00 0.00 H new ATOM 530 N HIS A 35 1.025 4.964 4.207 1.00 0.00 N ATOM 531 CA HIS A 35 1.813 6.085 4.566 1.00 0.00 C ATOM 532 C HIS A 35 2.989 6.104 3.621 1.00 0.00 C ATOM 533 O HIS A 35 3.621 5.073 3.452 1.00 0.00 O ATOM 534 CB HIS A 35 2.362 5.829 5.980 1.00 0.00 C ATOM 535 CG HIS A 35 1.339 5.490 7.048 1.00 0.00 C ATOM 536 ND1 HIS A 35 0.815 4.213 7.217 1.00 0.00 N ATOM 537 CD2 HIS A 35 0.767 6.250 8.010 1.00 0.00 C ATOM 538 CE1 HIS A 35 -0.025 4.213 8.229 1.00 0.00 C ATOM 539 NE2 HIS A 35 -0.074 5.432 8.731 1.00 0.00 N ATOM 0 H HIS A 35 1.508 4.075 4.336 1.00 0.00 H new ATOM 0 HA HIS A 35 1.243 7.013 4.527 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.082 5.012 5.925 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.909 6.716 6.300 1.00 0.00 H new ATOM 0 HD1 HIS A 35 1.046 3.401 6.644 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.938 7.303 8.181 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.581 3.359 8.588 1.00 0.00 H new ATOM 548 N VAL A 36 3.301 7.210 2.997 1.00 0.00 N ATOM 549 CA VAL A 36 4.486 7.207 2.152 1.00 0.00 C ATOM 550 C VAL A 36 5.731 7.433 2.973 1.00 0.00 C ATOM 551 O VAL A 36 5.698 8.119 4.016 1.00 0.00 O ATOM 552 CB VAL A 36 4.453 8.193 0.953 1.00 0.00 C ATOM 553 CG1 VAL A 36 3.405 7.791 -0.050 1.00 0.00 C ATOM 554 CG2 VAL A 36 4.248 9.628 1.399 1.00 0.00 C ATOM 0 H VAL A 36 2.786 8.089 3.046 1.00 0.00 H new ATOM 0 HA VAL A 36 4.499 6.212 1.706 1.00 0.00 H new ATOM 0 HB VAL A 36 5.429 8.140 0.471 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.404 8.499 -0.879 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.626 6.792 -0.426 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.425 7.791 0.428 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.232 10.281 0.527 1.00 0.00 H new ATOM 0 HG22 VAL A 36 3.301 9.711 1.933 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.064 9.924 2.059 1.00 0.00 H new ATOM 564 N SER A 37 6.797 6.800 2.551 1.00 0.00 N ATOM 565 CA SER A 37 8.076 6.901 3.197 1.00 0.00 C ATOM 566 C SER A 37 8.627 8.318 3.072 1.00 0.00 C ATOM 567 O SER A 37 8.178 9.104 2.213 1.00 0.00 O ATOM 568 CB SER A 37 9.064 5.908 2.583 1.00 0.00 C ATOM 569 OG SER A 37 9.345 6.241 1.231 1.00 0.00 O ATOM 0 H SER A 37 6.797 6.190 1.734 1.00 0.00 H new ATOM 0 HA SER A 37 7.944 6.664 4.253 1.00 0.00 H new ATOM 0 HB2 SER A 37 9.988 5.905 3.160 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.652 4.900 2.635 1.00 0.00 H new ATOM 0 HG SER A 37 8.732 5.756 0.640 1.00 0.00 H new ATOM 575 N GLY A 38 9.582 8.646 3.928 1.00 0.00 N ATOM 576 CA GLY A 38 10.233 9.939 3.896 1.00 0.00 C ATOM 577 C GLY A 38 10.861 10.277 2.540 1.00 0.00 C ATOM 578 O GLY A 38 11.101 11.443 2.263 1.00 0.00 O ATOM 0 H GLY A 38 9.924 8.024 4.660 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.505 10.709 4.152 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.008 9.965 4.662 1.00 0.00 H new ATOM 582 N LYS A 39 11.065 9.252 1.672 1.00 0.00 N ATOM 583 CA LYS A 39 11.665 9.470 0.350 1.00 0.00 C ATOM 584 C LYS A 39 10.721 10.340 -0.463 1.00 0.00 C ATOM 585 O LYS A 39 11.101 11.330 -1.070 1.00 0.00 O ATOM 586 CB LYS A 39 11.776 8.142 -0.420 1.00 0.00 C ATOM 587 CG LYS A 39 12.455 6.979 0.281 1.00 0.00 C ATOM 588 CD LYS A 39 12.314 5.727 -0.588 1.00 0.00 C ATOM 589 CE LYS A 39 12.832 4.474 0.090 1.00 0.00 C ATOM 590 NZ LYS A 39 12.614 3.268 -0.763 1.00 0.00 N ATOM 0 H LYS A 39 10.823 8.281 1.870 1.00 0.00 H new ATOM 0 HA LYS A 39 12.648 9.920 0.488 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.769 7.827 -0.695 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.314 8.335 -1.348 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.508 7.204 0.451 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.003 6.812 1.259 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.264 5.587 -0.846 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.854 5.877 -1.523 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.895 4.585 0.302 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.329 4.341 1.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.900 2.416 -0.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.607 3.198 -1.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.182 3.349 -1.630 1.00 0.00 H new ATOM 604 N ILE A 40 9.477 9.956 -0.393 1.00 0.00 N ATOM 605 CA ILE A 40 8.418 10.504 -1.193 1.00 0.00 C ATOM 606 C ILE A 40 7.852 11.767 -0.561 1.00 0.00 C ATOM 607 O ILE A 40 7.276 12.614 -1.235 1.00 0.00 O ATOM 608 CB ILE A 40 7.322 9.425 -1.347 1.00 0.00 C ATOM 609 CG1 ILE A 40 7.946 8.153 -1.941 1.00 0.00 C ATOM 610 CG2 ILE A 40 6.187 9.918 -2.224 1.00 0.00 C ATOM 611 CD1 ILE A 40 7.037 6.955 -1.949 1.00 0.00 C ATOM 0 H ILE A 40 9.162 9.226 0.246 1.00 0.00 H new ATOM 0 HA ILE A 40 8.804 10.784 -2.173 1.00 0.00 H new ATOM 0 HB ILE A 40 6.905 9.203 -0.364 1.00 0.00 H new ATOM 0 HG12 ILE A 40 8.260 8.361 -2.964 1.00 0.00 H new ATOM 0 HG13 ILE A 40 8.845 7.907 -1.376 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.431 9.138 -2.314 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.740 10.806 -1.776 1.00 0.00 H new ATOM 0 HG23 ILE A 40 6.573 10.165 -3.213 1.00 0.00 H new ATOM 0 HD11 ILE A 40 7.560 6.104 -2.385 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.743 6.715 -0.927 1.00 0.00 H new ATOM 0 HD13 ILE A 40 6.148 7.176 -2.540 1.00 0.00 H new ATOM 623 N ARG A 41 8.024 11.893 0.726 1.00 0.00 N ATOM 624 CA ARG A 41 7.538 13.060 1.414 1.00 0.00 C ATOM 625 C ARG A 41 8.387 14.278 1.068 1.00 0.00 C ATOM 626 O ARG A 41 7.856 15.333 0.733 1.00 0.00 O ATOM 627 CB ARG A 41 7.507 12.828 2.925 1.00 0.00 C ATOM 628 CG ARG A 41 6.530 11.745 3.330 1.00 0.00 C ATOM 629 CD ARG A 41 6.398 11.597 4.835 1.00 0.00 C ATOM 630 NE ARG A 41 5.365 10.603 5.160 1.00 0.00 N ATOM 631 CZ ARG A 41 4.205 10.871 5.783 1.00 0.00 C ATOM 632 NH1 ARG A 41 4.002 12.060 6.351 1.00 0.00 N ATOM 633 NH2 ARG A 41 3.258 9.938 5.847 1.00 0.00 N ATOM 0 H ARG A 41 8.494 11.208 1.318 1.00 0.00 H new ATOM 0 HA ARG A 41 6.517 13.251 1.083 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.506 12.557 3.267 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.240 13.758 3.426 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.551 11.969 2.905 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.852 10.795 2.904 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.353 11.292 5.263 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.141 12.558 5.281 1.00 0.00 H new ATOM 0 HE ARG A 41 5.542 9.635 4.892 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.730 12.774 6.314 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.119 12.256 6.822 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.414 9.023 5.424 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.376 10.138 6.319 1.00 0.00 H new ATOM 647 N MET A 42 9.705 14.130 1.138 1.00 0.00 N ATOM 648 CA MET A 42 10.587 15.243 0.815 1.00 0.00 C ATOM 649 C MET A 42 10.719 15.492 -0.691 1.00 0.00 C ATOM 650 O MET A 42 10.565 16.627 -1.152 1.00 0.00 O ATOM 651 CB MET A 42 11.953 15.191 1.574 1.00 0.00 C ATOM 652 CG MET A 42 12.849 13.958 1.359 1.00 0.00 C ATOM 653 SD MET A 42 13.702 13.914 -0.234 1.00 0.00 S ATOM 654 CE MET A 42 14.625 12.390 -0.076 1.00 0.00 C ATOM 0 H MET A 42 10.178 13.268 1.410 1.00 0.00 H new ATOM 0 HA MET A 42 10.091 16.133 1.201 1.00 0.00 H new ATOM 0 HB2 MET A 42 12.526 16.074 1.292 1.00 0.00 H new ATOM 0 HB3 MET A 42 11.746 15.272 2.641 1.00 0.00 H new ATOM 0 HG2 MET A 42 13.593 13.923 2.155 1.00 0.00 H new ATOM 0 HG3 MET A 42 12.238 13.060 1.454 1.00 0.00 H new ATOM 0 HE1 MET A 42 15.547 12.461 -0.653 1.00 0.00 H new ATOM 0 HE2 MET A 42 14.866 12.218 0.973 1.00 0.00 H new ATOM 0 HE3 MET A 42 14.025 11.561 -0.451 1.00 0.00 H new ATOM 664 N ASN A 43 10.907 14.432 -1.458 1.00 0.00 N ATOM 665 CA ASN A 43 11.148 14.563 -2.893 1.00 0.00 C ATOM 666 C ASN A 43 9.800 14.624 -3.618 1.00 0.00 C ATOM 667 O ASN A 43 8.758 14.408 -3.016 1.00 0.00 O ATOM 668 CB ASN A 43 12.008 13.366 -3.387 1.00 0.00 C ATOM 669 CG ASN A 43 12.726 13.569 -4.734 1.00 0.00 C ATOM 670 OD1 ASN A 43 12.268 14.276 -5.619 1.00 0.00 O ATOM 671 ND2 ASN A 43 13.865 12.942 -4.886 1.00 0.00 N ATOM 0 H ASN A 43 10.898 13.471 -1.116 1.00 0.00 H new ATOM 0 HA ASN A 43 11.698 15.480 -3.107 1.00 0.00 H new ATOM 0 HB2 ASN A 43 12.757 13.143 -2.627 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.365 12.490 -3.468 1.00 0.00 H new ATOM 0 HD21 ASN A 43 14.388 13.039 -5.756 1.00 0.00 H new ATOM 0 HD22 ASN A 43 14.229 12.357 -4.134 1.00 0.00 H new ATOM 761 N LEU A 48 0.199 9.960 -7.095 1.00 0.00 N ATOM 762 CA LEU A 48 -1.042 10.521 -7.565 1.00 0.00 C ATOM 763 C LEU A 48 -2.033 9.414 -7.854 1.00 0.00 C ATOM 764 O LEU A 48 -1.631 8.338 -8.259 1.00 0.00 O ATOM 765 CB LEU A 48 -0.876 11.431 -8.795 1.00 0.00 C ATOM 766 CG LEU A 48 -0.571 12.908 -8.511 1.00 0.00 C ATOM 767 CD1 LEU A 48 0.806 13.106 -7.887 1.00 0.00 C ATOM 768 CD2 LEU A 48 -0.719 13.741 -9.772 1.00 0.00 C ATOM 0 HA LEU A 48 -1.421 11.158 -6.766 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.073 11.028 -9.413 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.790 11.378 -9.386 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.303 13.251 -7.780 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.974 14.168 -7.705 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.859 12.564 -6.943 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.571 12.729 -8.566 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.498 14.784 -9.547 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.025 13.379 -10.531 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.740 13.659 -10.145 1.00 0.00 H new ATOM 780 N PRO A 49 -3.327 9.615 -7.519 1.00 0.00 N ATOM 781 CA PRO A 49 -4.388 8.634 -7.802 1.00 0.00 C ATOM 782 C PRO A 49 -4.237 8.019 -9.206 1.00 0.00 C ATOM 783 O PRO A 49 -4.159 8.736 -10.209 1.00 0.00 O ATOM 784 CB PRO A 49 -5.649 9.483 -7.716 1.00 0.00 C ATOM 785 CG PRO A 49 -5.321 10.515 -6.696 1.00 0.00 C ATOM 786 CD PRO A 49 -3.863 10.827 -6.882 1.00 0.00 C ATOM 0 HA PRO A 49 -4.378 7.785 -7.119 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.892 9.935 -8.678 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.511 8.887 -7.418 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.932 11.407 -6.832 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -5.516 10.146 -5.689 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -3.718 11.707 -7.509 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.372 11.030 -5.930 1.00 0.00 H new ATOM 794 N GLY A 50 -4.216 6.710 -9.252 1.00 0.00 N ATOM 795 CA GLY A 50 -3.936 5.996 -10.470 1.00 0.00 C ATOM 796 C GLY A 50 -2.560 5.344 -10.431 1.00 0.00 C ATOM 797 O GLY A 50 -2.280 4.440 -11.219 1.00 0.00 O ATOM 0 H GLY A 50 -4.393 6.111 -8.446 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.697 5.232 -10.628 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.991 6.681 -11.316 1.00 0.00 H new ATOM 801 N ASP A 51 -1.706 5.802 -9.510 1.00 0.00 N ATOM 802 CA ASP A 51 -0.374 5.202 -9.296 1.00 0.00 C ATOM 803 C ASP A 51 -0.487 3.795 -8.763 1.00 0.00 C ATOM 804 O ASP A 51 -1.410 3.465 -7.976 1.00 0.00 O ATOM 805 CB ASP A 51 0.482 5.994 -8.285 1.00 0.00 C ATOM 806 CG ASP A 51 1.484 6.959 -8.889 1.00 0.00 C ATOM 807 OD1 ASP A 51 2.527 6.504 -9.390 1.00 0.00 O ATOM 808 OD2 ASP A 51 1.308 8.184 -8.777 1.00 0.00 O ATOM 0 H ASP A 51 -1.910 6.590 -8.895 1.00 0.00 H new ATOM 0 HA ASP A 51 0.105 5.217 -10.275 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.186 6.554 -7.631 1.00 0.00 H new ATOM 0 HB3 ASP A 51 1.021 5.284 -7.658 1.00 0.00 H new ATOM 813 N LYS A 52 0.443 2.979 -9.152 1.00 0.00 N ATOM 814 CA LYS A 52 0.535 1.643 -8.661 1.00 0.00 C ATOM 815 C LYS A 52 1.671 1.641 -7.657 1.00 0.00 C ATOM 816 O LYS A 52 2.777 2.064 -7.976 1.00 0.00 O ATOM 817 CB LYS A 52 0.871 0.674 -9.792 1.00 0.00 C ATOM 818 CG LYS A 52 0.813 -0.780 -9.372 1.00 0.00 C ATOM 819 CD LYS A 52 1.552 -1.683 -10.338 1.00 0.00 C ATOM 820 CE LYS A 52 1.424 -3.124 -9.904 1.00 0.00 C ATOM 821 NZ LYS A 52 2.459 -3.997 -10.495 1.00 0.00 N ATOM 0 H LYS A 52 1.167 3.226 -9.827 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.411 1.329 -8.219 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.177 0.835 -10.617 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.870 0.897 -10.168 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.243 -0.886 -8.376 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.228 -1.096 -9.305 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.148 -1.561 -11.343 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.604 -1.400 -10.380 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.488 -3.178 -8.817 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.439 -3.496 -10.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.374 -4.954 -10.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.331 -4.038 -11.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.401 -3.614 -10.278 1.00 0.00 H new ATOM 835 N VAL A 53 1.435 1.192 -6.467 1.00 0.00 N ATOM 836 CA VAL A 53 2.480 1.244 -5.476 1.00 0.00 C ATOM 837 C VAL A 53 2.773 -0.101 -4.884 1.00 0.00 C ATOM 838 O VAL A 53 1.942 -1.022 -4.937 1.00 0.00 O ATOM 839 CB VAL A 53 2.197 2.248 -4.321 1.00 0.00 C ATOM 840 CG1 VAL A 53 2.012 3.660 -4.849 1.00 0.00 C ATOM 841 CG2 VAL A 53 0.990 1.823 -3.491 1.00 0.00 C ATOM 0 H VAL A 53 0.551 0.792 -6.154 1.00 0.00 H new ATOM 0 HA VAL A 53 3.352 1.598 -6.027 1.00 0.00 H new ATOM 0 HB VAL A 53 3.071 2.241 -3.669 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.816 4.337 -4.017 1.00 0.00 H new ATOM 0 HG12 VAL A 53 2.917 3.976 -5.368 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.170 3.682 -5.541 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.823 2.548 -2.694 1.00 0.00 H new ATOM 0 HG22 VAL A 53 0.108 1.776 -4.129 1.00 0.00 H new ATOM 0 HG23 VAL A 53 1.175 0.841 -3.055 1.00 0.00 H new ATOM 851 N THR A 54 3.946 -0.204 -4.345 1.00 0.00 N ATOM 852 CA THR A 54 4.363 -1.336 -3.616 1.00 0.00 C ATOM 853 C THR A 54 4.188 -0.972 -2.142 1.00 0.00 C ATOM 854 O THR A 54 4.769 0.027 -1.653 1.00 0.00 O ATOM 855 CB THR A 54 5.841 -1.637 -3.915 1.00 0.00 C ATOM 856 OG1 THR A 54 6.039 -1.645 -5.344 1.00 0.00 O ATOM 857 CG2 THR A 54 6.242 -2.994 -3.347 1.00 0.00 C ATOM 0 H THR A 54 4.655 0.527 -4.408 1.00 0.00 H new ATOM 0 HA THR A 54 3.786 -2.222 -3.881 1.00 0.00 H new ATOM 0 HB THR A 54 6.457 -0.868 -3.450 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.980 -1.835 -5.543 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.291 -3.186 -3.570 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.095 -2.994 -2.267 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.627 -3.773 -3.797 1.00 0.00 H new ATOM 865 N VAL A 55 3.387 -1.724 -1.452 1.00 0.00 N ATOM 866 CA VAL A 55 3.079 -1.422 -0.101 1.00 0.00 C ATOM 867 C VAL A 55 3.748 -2.416 0.824 1.00 0.00 C ATOM 868 O VAL A 55 3.724 -3.628 0.599 1.00 0.00 O ATOM 869 CB VAL A 55 1.526 -1.358 0.165 1.00 0.00 C ATOM 870 CG1 VAL A 55 0.835 -2.715 0.012 1.00 0.00 C ATOM 871 CG2 VAL A 55 1.228 -0.752 1.522 1.00 0.00 C ATOM 0 H VAL A 55 2.932 -2.562 -1.815 1.00 0.00 H new ATOM 0 HA VAL A 55 3.470 -0.426 0.107 1.00 0.00 H new ATOM 0 HB VAL A 55 1.112 -0.709 -0.606 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.232 -2.604 0.208 1.00 0.00 H new ATOM 0 HG12 VAL A 55 0.981 -3.085 -1.003 1.00 0.00 H new ATOM 0 HG13 VAL A 55 1.263 -3.423 0.722 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.150 -0.721 1.678 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.690 -1.359 2.301 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.630 0.260 1.565 1.00 0.00 H new ATOM 881 N GLU A 56 4.375 -1.886 1.812 1.00 0.00 N ATOM 882 CA GLU A 56 5.014 -2.636 2.830 1.00 0.00 C ATOM 883 C GLU A 56 4.019 -2.733 3.959 1.00 0.00 C ATOM 884 O GLU A 56 3.468 -1.715 4.385 1.00 0.00 O ATOM 885 CB GLU A 56 6.233 -1.869 3.311 1.00 0.00 C ATOM 886 CG GLU A 56 7.021 -2.570 4.381 1.00 0.00 C ATOM 887 CD GLU A 56 7.952 -1.641 5.094 1.00 0.00 C ATOM 888 OE1 GLU A 56 9.095 -1.478 4.664 1.00 0.00 O ATOM 889 OE2 GLU A 56 7.521 -1.030 6.094 1.00 0.00 O ATOM 0 H GLU A 56 4.460 -0.877 1.937 1.00 0.00 H new ATOM 0 HA GLU A 56 5.326 -3.619 2.478 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.887 -1.678 2.460 1.00 0.00 H new ATOM 0 HB3 GLU A 56 5.911 -0.899 3.689 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.336 -3.018 5.100 1.00 0.00 H new ATOM 0 HG3 GLU A 56 7.593 -3.384 3.935 1.00 0.00 H new ATOM 896 N MET A 57 3.739 -3.915 4.391 1.00 0.00 N ATOM 897 CA MET A 57 2.797 -4.125 5.453 1.00 0.00 C ATOM 898 C MET A 57 3.205 -5.271 6.325 1.00 0.00 C ATOM 899 O MET A 57 3.877 -6.205 5.878 1.00 0.00 O ATOM 900 CB MET A 57 1.378 -4.321 4.914 1.00 0.00 C ATOM 901 CG MET A 57 1.280 -5.196 3.690 1.00 0.00 C ATOM 902 SD MET A 57 -0.417 -5.567 3.240 1.00 0.00 S ATOM 903 CE MET A 57 -1.151 -3.938 3.248 1.00 0.00 C ATOM 0 H MET A 57 4.155 -4.770 4.021 1.00 0.00 H new ATOM 0 HA MET A 57 2.795 -3.224 6.067 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.762 -4.753 5.702 1.00 0.00 H new ATOM 0 HB3 MET A 57 0.956 -3.344 4.679 1.00 0.00 H new ATOM 0 HG2 MET A 57 1.774 -4.701 2.854 1.00 0.00 H new ATOM 0 HG3 MET A 57 1.816 -6.128 3.870 1.00 0.00 H new ATOM 0 HE1 MET A 57 -1.918 -3.881 2.476 1.00 0.00 H new ATOM 0 HE2 MET A 57 -1.602 -3.747 4.222 1.00 0.00 H new ATOM 0 HE3 MET A 57 -0.382 -3.191 3.051 1.00 0.00 H new ATOM 913 N SER A 58 2.805 -5.202 7.562 1.00 0.00 N ATOM 914 CA SER A 58 3.136 -6.203 8.530 1.00 0.00 C ATOM 915 C SER A 58 2.428 -7.513 8.158 1.00 0.00 C ATOM 916 O SER A 58 1.288 -7.478 7.708 1.00 0.00 O ATOM 917 CB SER A 58 2.664 -5.716 9.897 1.00 0.00 C ATOM 918 OG SER A 58 3.121 -4.394 10.136 1.00 0.00 O ATOM 0 H SER A 58 2.234 -4.441 7.929 1.00 0.00 H new ATOM 0 HA SER A 58 4.211 -6.380 8.555 1.00 0.00 H new ATOM 0 HB2 SER A 58 1.575 -5.745 9.945 1.00 0.00 H new ATOM 0 HB3 SER A 58 3.035 -6.382 10.676 1.00 0.00 H new ATOM 0 HG SER A 58 2.809 -4.094 11.015 1.00 0.00 H new ATOM 924 N PRO A 59 3.086 -8.685 8.345 1.00 0.00 N ATOM 925 CA PRO A 59 2.498 -10.005 7.998 1.00 0.00 C ATOM 926 C PRO A 59 1.229 -10.317 8.801 1.00 0.00 C ATOM 927 O PRO A 59 0.483 -11.223 8.477 1.00 0.00 O ATOM 928 CB PRO A 59 3.606 -11.006 8.365 1.00 0.00 C ATOM 929 CG PRO A 59 4.858 -10.204 8.413 1.00 0.00 C ATOM 930 CD PRO A 59 4.462 -8.834 8.876 1.00 0.00 C ATOM 0 HA PRO A 59 2.194 -10.041 6.952 1.00 0.00 H new ATOM 0 HB2 PRO A 59 3.405 -11.480 9.326 1.00 0.00 H new ATOM 0 HB3 PRO A 59 3.677 -11.803 7.625 1.00 0.00 H new ATOM 0 HG2 PRO A 59 5.581 -10.651 9.096 1.00 0.00 H new ATOM 0 HG3 PRO A 59 5.330 -10.161 7.432 1.00 0.00 H new ATOM 0 HD2 PRO A 59 4.486 -8.753 9.963 1.00 0.00 H new ATOM 0 HD3 PRO A 59 5.130 -8.067 8.485 1.00 0.00 H new ATOM 938 N TYR A 60 1.007 -9.550 9.839 1.00 0.00 N ATOM 939 CA TYR A 60 -0.133 -9.732 10.703 1.00 0.00 C ATOM 940 C TYR A 60 -1.154 -8.595 10.470 1.00 0.00 C ATOM 941 O TYR A 60 -2.155 -8.500 11.161 1.00 0.00 O ATOM 942 CB TYR A 60 0.364 -9.765 12.170 1.00 0.00 C ATOM 943 CG TYR A 60 -0.677 -10.142 13.215 1.00 0.00 C ATOM 944 CD1 TYR A 60 -1.127 -11.451 13.331 1.00 0.00 C ATOM 945 CD2 TYR A 60 -1.203 -9.188 14.082 1.00 0.00 C ATOM 946 CE1 TYR A 60 -2.071 -11.800 14.277 1.00 0.00 C ATOM 947 CE2 TYR A 60 -2.147 -9.531 15.031 1.00 0.00 C ATOM 948 CZ TYR A 60 -2.577 -10.837 15.123 1.00 0.00 C ATOM 949 OH TYR A 60 -3.517 -11.182 16.068 1.00 0.00 O ATOM 0 H TYR A 60 1.615 -8.777 10.110 1.00 0.00 H new ATOM 0 HA TYR A 60 -0.638 -10.673 10.483 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.191 -10.472 12.237 1.00 0.00 H new ATOM 0 HB3 TYR A 60 0.763 -8.782 12.421 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -0.732 -12.209 12.670 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -0.868 -8.164 14.012 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.411 -12.822 14.353 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -2.546 -8.780 15.697 1.00 0.00 H new ATOM 0 HH TYR A 60 -3.769 -10.388 16.584 1.00 0.00 H new ATOM 959 N ASP A 61 -0.896 -7.750 9.477 1.00 0.00 N ATOM 960 CA ASP A 61 -1.791 -6.617 9.214 1.00 0.00 C ATOM 961 C ASP A 61 -2.581 -6.851 7.918 1.00 0.00 C ATOM 962 O ASP A 61 -3.723 -7.303 7.949 1.00 0.00 O ATOM 963 CB ASP A 61 -1.016 -5.262 9.151 1.00 0.00 C ATOM 964 CG ASP A 61 -1.932 -4.086 9.139 1.00 0.00 C ATOM 965 OD1 ASP A 61 -2.631 -3.930 8.159 1.00 0.00 O ATOM 966 OD2 ASP A 61 -1.905 -3.288 10.079 1.00 0.00 O ATOM 0 H ASP A 61 -0.094 -7.820 8.851 1.00 0.00 H new ATOM 0 HA ASP A 61 -2.490 -6.550 10.047 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -0.346 -5.189 10.008 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -0.393 -5.244 8.257 1.00 0.00 H new ATOM 971 N LEU A 62 -1.933 -6.568 6.781 1.00 0.00 N ATOM 972 CA LEU A 62 -2.516 -6.711 5.428 1.00 0.00 C ATOM 973 C LEU A 62 -3.742 -5.832 5.162 1.00 0.00 C ATOM 974 O LEU A 62 -4.471 -6.033 4.176 1.00 0.00 O ATOM 975 CB LEU A 62 -2.758 -8.178 5.003 1.00 0.00 C ATOM 976 CG LEU A 62 -1.527 -8.960 4.492 1.00 0.00 C ATOM 977 CD1 LEU A 62 -0.497 -9.187 5.583 1.00 0.00 C ATOM 978 CD2 LEU A 62 -1.951 -10.279 3.870 1.00 0.00 C ATOM 0 H LEU A 62 -0.972 -6.227 6.768 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.731 -6.323 4.779 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.174 -8.716 5.855 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.516 -8.186 4.220 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.052 -8.347 3.726 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.349 -9.740 5.175 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.152 -8.226 5.964 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.947 -9.758 6.395 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -1.070 -10.814 3.516 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.468 -10.883 4.615 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.620 -10.087 3.031 1.00 0.00 H new ATOM 990 N THR A 63 -3.947 -4.842 5.979 1.00 0.00 N ATOM 991 CA THR A 63 -5.024 -3.936 5.769 1.00 0.00 C ATOM 992 C THR A 63 -4.508 -2.475 5.776 1.00 0.00 C ATOM 993 O THR A 63 -5.094 -1.586 5.169 1.00 0.00 O ATOM 994 CB THR A 63 -6.196 -4.190 6.791 1.00 0.00 C ATOM 995 OG1 THR A 63 -7.322 -3.348 6.521 1.00 0.00 O ATOM 996 CG2 THR A 63 -5.767 -3.995 8.236 1.00 0.00 C ATOM 0 H THR A 63 -3.376 -4.645 6.801 1.00 0.00 H new ATOM 0 HA THR A 63 -5.451 -4.115 4.782 1.00 0.00 H new ATOM 0 HB THR A 63 -6.481 -5.233 6.656 1.00 0.00 H new ATOM 0 HG1 THR A 63 -8.031 -3.532 7.172 1.00 0.00 H new ATOM 0 HG21 THR A 63 -6.614 -4.183 8.896 1.00 0.00 H new ATOM 0 HG22 THR A 63 -4.961 -4.690 8.473 1.00 0.00 H new ATOM 0 HG23 THR A 63 -5.417 -2.972 8.377 1.00 0.00 H new ATOM 1004 N ARG A 64 -3.420 -2.239 6.449 1.00 0.00 N ATOM 1005 CA ARG A 64 -2.760 -0.957 6.550 1.00 0.00 C ATOM 1006 C ARG A 64 -1.328 -1.126 5.998 1.00 0.00 C ATOM 1007 O ARG A 64 -0.820 -2.238 5.976 1.00 0.00 O ATOM 1008 CB ARG A 64 -2.661 -0.564 8.034 1.00 0.00 C ATOM 1009 CG ARG A 64 -3.979 -0.402 8.857 1.00 0.00 C ATOM 1010 CD ARG A 64 -5.033 0.583 8.275 1.00 0.00 C ATOM 1011 NE ARG A 64 -5.802 0.013 7.142 1.00 0.00 N ATOM 1012 CZ ARG A 64 -7.140 0.138 6.899 1.00 0.00 C ATOM 1013 NH1 ARG A 64 -7.921 0.858 7.708 1.00 0.00 N ATOM 1014 NH2 ARG A 64 -7.676 -0.484 5.844 1.00 0.00 N ATOM 0 H ARG A 64 -2.939 -2.970 6.972 1.00 0.00 H new ATOM 0 HA ARG A 64 -3.310 -0.195 5.998 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -2.049 -1.314 8.534 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -2.118 0.379 8.091 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -4.444 -1.383 8.956 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -3.717 -0.070 9.862 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -5.725 0.874 9.066 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -4.529 1.491 7.943 1.00 0.00 H new ATOM 0 HE ARG A 64 -5.270 -0.536 6.466 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -7.520 1.325 8.522 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -8.919 0.941 7.512 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -7.087 -1.046 5.229 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -8.674 -0.397 5.654 1.00 0.00 H new ATOM 1028 N GLY A 65 -0.672 -0.051 5.544 1.00 0.00 N ATOM 1029 CA GLY A 65 0.691 -0.235 5.037 1.00 0.00 C ATOM 1030 C GLY A 65 1.519 1.055 4.895 1.00 0.00 C ATOM 1031 O GLY A 65 1.134 2.141 5.400 1.00 0.00 O ATOM 0 H GLY A 65 -1.036 0.901 5.516 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.220 -0.916 5.704 1.00 0.00 H new ATOM 0 HA3 GLY A 65 0.636 -0.721 4.063 1.00 0.00 H new ATOM 1035 N ARG A 66 2.665 0.924 4.233 1.00 0.00 N ATOM 1036 CA ARG A 66 3.602 2.017 3.956 1.00 0.00 C ATOM 1037 C ARG A 66 4.059 1.905 2.485 1.00 0.00 C ATOM 1038 O ARG A 66 4.241 0.807 1.995 1.00 0.00 O ATOM 1039 CB ARG A 66 4.854 1.857 4.847 1.00 0.00 C ATOM 1040 CG ARG A 66 5.809 3.050 4.821 1.00 0.00 C ATOM 1041 CD ARG A 66 7.283 2.634 4.759 1.00 0.00 C ATOM 1042 NE ARG A 66 7.673 1.641 5.768 1.00 0.00 N ATOM 1043 CZ ARG A 66 8.585 1.795 6.735 1.00 0.00 C ATOM 1044 NH1 ARG A 66 9.061 3.009 7.049 1.00 0.00 N ATOM 1045 NH2 ARG A 66 8.986 0.728 7.402 1.00 0.00 N ATOM 0 H ARG A 66 2.980 0.028 3.862 1.00 0.00 H new ATOM 0 HA ARG A 66 3.117 2.974 4.150 1.00 0.00 H new ATOM 0 HB2 ARG A 66 4.533 1.687 5.875 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.397 0.966 4.531 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.577 3.676 3.959 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.646 3.659 5.710 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.493 2.230 3.769 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.904 3.521 4.880 1.00 0.00 H new ATOM 0 HE ARG A 66 7.199 0.739 5.728 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.728 3.833 6.548 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.756 3.109 7.789 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.601 -0.189 7.176 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.680 0.821 8.143 1.00 0.00 H new ATOM 1059 N ILE A 67 4.228 3.020 1.789 1.00 0.00 N ATOM 1060 CA ILE A 67 4.756 2.974 0.436 1.00 0.00 C ATOM 1061 C ILE A 67 6.250 3.089 0.481 1.00 0.00 C ATOM 1062 O ILE A 67 6.816 4.098 0.972 1.00 0.00 O ATOM 1063 CB ILE A 67 4.191 4.062 -0.531 1.00 0.00 C ATOM 1064 CG1 ILE A 67 2.728 3.855 -0.803 1.00 0.00 C ATOM 1065 CG2 ILE A 67 4.943 4.092 -1.857 1.00 0.00 C ATOM 1066 CD1 ILE A 67 1.819 4.438 0.230 1.00 0.00 C ATOM 0 H ILE A 67 4.010 3.955 2.134 1.00 0.00 H new ATOM 0 HA ILE A 67 4.433 2.016 0.029 1.00 0.00 H new ATOM 0 HB ILE A 67 4.330 5.017 -0.025 1.00 0.00 H new ATOM 0 HG12 ILE A 67 2.486 4.293 -1.771 1.00 0.00 H new ATOM 0 HG13 ILE A 67 2.533 2.785 -0.879 1.00 0.00 H new ATOM 0 HG21 ILE A 67 4.517 4.863 -2.499 1.00 0.00 H new ATOM 0 HG22 ILE A 67 5.995 4.312 -1.674 1.00 0.00 H new ATOM 0 HG23 ILE A 67 4.855 3.122 -2.347 1.00 0.00 H new ATOM 0 HD11 ILE A 67 0.783 4.242 -0.045 1.00 0.00 H new ATOM 0 HD12 ILE A 67 2.029 3.983 1.198 1.00 0.00 H new ATOM 0 HD13 ILE A 67 1.981 5.514 0.292 1.00 0.00 H new ATOM 1078 N THR A 68 6.878 2.082 0.000 1.00 0.00 N ATOM 1079 CA THR A 68 8.307 2.030 -0.044 1.00 0.00 C ATOM 1080 C THR A 68 8.820 2.375 -1.439 1.00 0.00 C ATOM 1081 O THR A 68 9.982 2.850 -1.600 1.00 0.00 O ATOM 1082 CB THR A 68 8.789 0.631 0.366 1.00 0.00 C ATOM 1083 OG1 THR A 68 7.998 -0.354 -0.314 1.00 0.00 O ATOM 1084 CG2 THR A 68 8.675 0.440 1.866 1.00 0.00 C ATOM 0 H THR A 68 6.417 1.256 -0.381 1.00 0.00 H new ATOM 0 HA THR A 68 8.703 2.766 0.656 1.00 0.00 H new ATOM 0 HB THR A 68 9.838 0.521 0.089 1.00 0.00 H new ATOM 0 HG1 THR A 68 8.301 -1.250 -0.059 1.00 0.00 H new ATOM 0 HG21 THR A 68 9.022 -0.558 2.133 1.00 0.00 H new ATOM 0 HG22 THR A 68 9.286 1.185 2.375 1.00 0.00 H new ATOM 0 HG23 THR A 68 7.635 0.556 2.169 1.00 0.00 H new ATOM 1092 N TYR A 69 7.950 2.181 -2.425 1.00 0.00 N ATOM 1093 CA TYR A 69 8.254 2.380 -3.818 1.00 0.00 C ATOM 1094 C TYR A 69 6.944 2.407 -4.594 1.00 0.00 C ATOM 1095 O TYR A 69 5.947 1.837 -4.141 1.00 0.00 O ATOM 1096 CB TYR A 69 9.075 1.174 -4.282 1.00 0.00 C ATOM 1097 CG TYR A 69 9.576 1.209 -5.721 1.00 0.00 C ATOM 1098 CD1 TYR A 69 10.468 2.186 -6.150 1.00 0.00 C ATOM 1099 CD2 TYR A 69 9.154 0.257 -6.647 1.00 0.00 C ATOM 1100 CE1 TYR A 69 10.924 2.214 -7.458 1.00 0.00 C ATOM 1101 CE2 TYR A 69 9.608 0.277 -7.954 1.00 0.00 C ATOM 1102 CZ TYR A 69 10.491 1.257 -8.355 1.00 0.00 C ATOM 1103 OH TYR A 69 10.948 1.280 -9.659 1.00 0.00 O ATOM 0 H TYR A 69 6.991 1.873 -2.262 1.00 0.00 H new ATOM 0 HA TYR A 69 8.801 3.309 -3.977 1.00 0.00 H new ATOM 0 HB2 TYR A 69 9.937 1.073 -3.622 1.00 0.00 H new ATOM 0 HB3 TYR A 69 8.468 0.278 -4.153 1.00 0.00 H new ATOM 0 HD1 TYR A 69 10.811 2.935 -5.452 1.00 0.00 H new ATOM 0 HD2 TYR A 69 8.460 -0.511 -6.339 1.00 0.00 H new ATOM 0 HE1 TYR A 69 11.615 2.981 -7.775 1.00 0.00 H new ATOM 0 HE2 TYR A 69 9.272 -0.471 -8.657 1.00 0.00 H new ATOM 0 HH TYR A 69 10.548 0.538 -10.159 1.00 0.00 H new ATOM 1113 N ARG A 70 6.927 3.088 -5.710 1.00 0.00 N ATOM 1114 CA ARG A 70 5.800 3.012 -6.595 1.00 0.00 C ATOM 1115 C ARG A 70 6.253 2.287 -7.828 1.00 0.00 C ATOM 1116 O ARG A 70 7.342 2.559 -8.335 1.00 0.00 O ATOM 1117 CB ARG A 70 5.148 4.372 -6.901 1.00 0.00 C ATOM 1118 CG ARG A 70 6.021 5.426 -7.561 1.00 0.00 C ATOM 1119 CD ARG A 70 5.171 6.643 -7.854 1.00 0.00 C ATOM 1120 NE ARG A 70 5.914 7.773 -8.420 1.00 0.00 N ATOM 1121 CZ ARG A 70 5.304 8.840 -8.973 1.00 0.00 C ATOM 1122 NH1 ARG A 70 4.016 8.778 -9.290 1.00 0.00 N ATOM 1123 NH2 ARG A 70 6.007 9.935 -9.281 1.00 0.00 N ATOM 0 H ARG A 70 7.680 3.700 -6.025 1.00 0.00 H new ATOM 0 HA ARG A 70 4.996 2.463 -6.106 1.00 0.00 H new ATOM 0 HB2 ARG A 70 4.285 4.196 -7.544 1.00 0.00 H new ATOM 0 HB3 ARG A 70 4.770 4.784 -5.965 1.00 0.00 H new ATOM 0 HG2 ARG A 70 6.851 5.693 -6.907 1.00 0.00 H new ATOM 0 HG3 ARG A 70 6.454 5.036 -8.482 1.00 0.00 H new ATOM 0 HD2 ARG A 70 4.378 6.360 -8.547 1.00 0.00 H new ATOM 0 HD3 ARG A 70 4.688 6.966 -6.932 1.00 0.00 H new ATOM 0 HE ARG A 70 6.933 7.751 -8.394 1.00 0.00 H new ATOM 0 HH11 ARG A 70 3.488 7.923 -9.115 1.00 0.00 H new ATOM 0 HH12 ARG A 70 3.554 9.586 -9.709 1.00 0.00 H new ATOM 0 HH21 ARG A 70 7.010 9.966 -9.098 1.00 0.00 H new ATOM 0 HH22 ARG A 70 5.540 10.740 -9.699 1.00 0.00 H new