USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 375 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 7 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0455 USER MOD Single : A 11 GLN : amide:sc=-0.00111 K(o=-0.0011,f=-0.89) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 147:sc= -0.187 (180deg=-1.13!) USER MOD Single : A 22 GLN : amide:sc= -0.0185 K(o=-0.019,f=-0.8) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -162:sc= -1.01 (180deg=-1.36) USER MOD Single : A 34 ASN : amide:sc=-0.00657 K(o=-0.0066,f=-0.68) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0418 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -109:sc= -0.515 (180deg=-1.79) USER MOD Single : A 47 ASN : amide:sc= -0.595 X(o=-0.59,f=-0.71!) USER MOD Single : A 51 LYS NZ :NH3+ -167:sc= -0.0188 (180deg=-0.191) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 3.215 10.142 5.761 1.00 0.00 N ATOM 84 CA ASN A 7 3.062 9.309 6.952 1.00 0.00 C ATOM 85 C ASN A 7 1.930 8.305 6.766 1.00 0.00 C ATOM 86 O ASN A 7 2.091 7.125 7.045 1.00 0.00 O ATOM 87 CB ASN A 7 2.785 10.184 8.176 1.00 0.00 C ATOM 88 CG ASN A 7 3.322 9.575 9.455 1.00 0.00 C ATOM 89 OD1 ASN A 7 3.319 8.359 9.626 1.00 0.00 O ATOM 90 ND2 ASN A 7 3.789 10.424 10.365 1.00 0.00 N ATOM 0 HA ASN A 7 3.991 8.761 7.107 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.235 11.165 8.027 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.710 10.338 8.273 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.164 10.072 11.246 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.773 11.427 10.182 1.00 0.00 H new ATOM 97 N SER A 8 0.795 8.800 6.287 1.00 0.00 N ATOM 98 CA SER A 8 -0.363 7.950 6.053 1.00 0.00 C ATOM 99 C SER A 8 -0.102 7.003 4.889 1.00 0.00 C ATOM 100 O SER A 8 -0.603 5.879 4.861 1.00 0.00 O ATOM 101 CB SER A 8 -1.600 8.803 5.766 1.00 0.00 C ATOM 102 OG SER A 8 -1.262 9.957 5.029 1.00 0.00 O ATOM 0 H SER A 8 0.653 9.783 6.054 1.00 0.00 H new ATOM 0 HA SER A 8 -0.543 7.360 6.951 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.330 8.214 5.211 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.071 9.093 6.705 1.00 0.00 H new ATOM 0 HG SER A 8 -2.070 10.484 4.857 1.00 0.00 H new ATOM 108 N LEU A 9 0.690 7.468 3.929 1.00 0.00 N ATOM 109 CA LEU A 9 1.028 6.670 2.758 1.00 0.00 C ATOM 110 C LEU A 9 1.928 5.501 3.144 1.00 0.00 C ATOM 111 O LEU A 9 1.726 4.371 2.700 1.00 0.00 O ATOM 112 CB LEU A 9 1.737 7.542 1.718 1.00 0.00 C ATOM 113 CG LEU A 9 1.935 6.903 0.340 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.442 7.927 -0.650 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.893 5.723 0.417 1.00 0.00 C ATOM 0 H LEU A 9 1.111 8.397 3.940 1.00 0.00 H new ATOM 0 HA LEU A 9 0.105 6.276 2.333 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.167 8.462 1.593 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.714 7.823 2.112 1.00 0.00 H new ATOM 0 HG LEU A 9 0.968 6.534 -0.002 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.577 7.456 -1.624 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.719 8.738 -0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.396 8.326 -0.305 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.015 5.288 -0.575 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.861 6.063 0.786 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.490 4.971 1.095 1.00 0.00 H new ATOM 127 N ALA A 10 2.934 5.791 3.965 1.00 0.00 N ATOM 128 CA ALA A 10 3.887 4.779 4.405 1.00 0.00 C ATOM 129 C ALA A 10 3.225 3.709 5.267 1.00 0.00 C ATOM 130 O ALA A 10 3.780 2.628 5.448 1.00 0.00 O ATOM 131 CB ALA A 10 5.030 5.433 5.166 1.00 0.00 C ATOM 0 H ALA A 10 3.110 6.723 4.340 1.00 0.00 H new ATOM 0 HA ALA A 10 4.279 4.287 3.515 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.736 4.668 5.490 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.539 6.145 4.517 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.635 5.955 6.038 1.00 0.00 H new ATOM 137 N GLN A 11 2.045 4.011 5.795 1.00 0.00 N ATOM 138 CA GLN A 11 1.321 3.071 6.635 1.00 0.00 C ATOM 139 C GLN A 11 0.561 2.063 5.786 1.00 0.00 C ATOM 140 O GLN A 11 0.555 0.874 6.084 1.00 0.00 O ATOM 141 CB GLN A 11 0.365 3.820 7.559 1.00 0.00 C ATOM 142 CG GLN A 11 -0.594 2.903 8.285 1.00 0.00 C ATOM 143 CD GLN A 11 -1.629 3.655 9.098 1.00 0.00 C ATOM 144 OE1 GLN A 11 -2.009 4.771 8.746 1.00 0.00 O ATOM 145 NE2 GLN A 11 -2.084 3.042 10.181 1.00 0.00 N ATOM 0 H GLN A 11 1.570 4.903 5.654 1.00 0.00 H new ATOM 0 HA GLN A 11 2.042 2.526 7.244 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.943 4.385 8.290 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.204 4.543 6.975 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.101 2.268 7.559 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.029 2.244 8.945 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.735 2.116 10.428 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.784 3.496 10.768 1.00 0.00 H new ATOM 154 N ALA A 12 -0.071 2.536 4.721 1.00 0.00 N ATOM 155 CA ALA A 12 -0.812 1.650 3.837 1.00 0.00 C ATOM 156 C ALA A 12 0.074 0.495 3.398 1.00 0.00 C ATOM 157 O ALA A 12 -0.376 -0.640 3.264 1.00 0.00 O ATOM 158 CB ALA A 12 -1.311 2.415 2.630 1.00 0.00 C ATOM 0 H ALA A 12 -0.085 3.519 4.450 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.671 1.250 4.376 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.864 1.741 1.975 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.966 3.223 2.956 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.463 2.832 2.088 1.00 0.00 H new ATOM 164 N LYS A 13 1.349 0.808 3.195 1.00 0.00 N ATOM 165 CA LYS A 13 2.337 -0.186 2.790 1.00 0.00 C ATOM 166 C LYS A 13 2.930 -0.861 4.016 1.00 0.00 C ATOM 167 O LYS A 13 2.914 -2.084 4.129 1.00 0.00 O ATOM 168 CB LYS A 13 3.447 0.457 1.956 1.00 0.00 C ATOM 169 CG LYS A 13 3.667 1.924 2.260 1.00 0.00 C ATOM 170 CD LYS A 13 5.042 2.389 1.805 1.00 0.00 C ATOM 171 CE LYS A 13 6.155 1.626 2.506 1.00 0.00 C ATOM 172 NZ LYS A 13 7.078 2.538 3.237 1.00 0.00 N ATOM 0 H LYS A 13 1.725 1.750 3.305 1.00 0.00 H new ATOM 0 HA LYS A 13 1.838 -0.935 2.176 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.378 -0.084 2.128 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.205 0.347 0.899 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.899 2.518 1.765 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.561 2.094 3.331 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.133 2.256 0.727 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.150 3.455 2.005 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.721 0.912 3.206 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.719 1.051 1.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.822 1.979 3.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.512 3.203 2.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.545 3.069 3.955 1.00 0.00 H new ATOM 186 N GLU A 14 3.435 -0.054 4.951 1.00 0.00 N ATOM 187 CA GLU A 14 4.003 -0.586 6.183 1.00 0.00 C ATOM 188 C GLU A 14 3.013 -1.556 6.806 1.00 0.00 C ATOM 189 O GLU A 14 3.386 -2.595 7.352 1.00 0.00 O ATOM 190 CB GLU A 14 4.317 0.547 7.164 1.00 0.00 C ATOM 191 CG GLU A 14 5.710 1.134 6.990 1.00 0.00 C ATOM 192 CD GLU A 14 6.460 1.255 8.304 1.00 0.00 C ATOM 193 OE1 GLU A 14 5.861 1.741 9.286 1.00 0.00 O ATOM 194 OE2 GLU A 14 7.644 0.863 8.348 1.00 0.00 O ATOM 0 H GLU A 14 3.461 0.963 4.876 1.00 0.00 H new ATOM 0 HA GLU A 14 4.934 -1.105 5.955 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.579 1.340 7.039 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.214 0.173 8.183 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.282 0.507 6.306 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.631 2.119 6.529 1.00 0.00 H new ATOM 201 N ALA A 15 1.739 -1.202 6.691 1.00 0.00 N ATOM 202 CA ALA A 15 0.660 -2.032 7.212 1.00 0.00 C ATOM 203 C ALA A 15 0.358 -3.180 6.253 1.00 0.00 C ATOM 204 O ALA A 15 0.213 -4.330 6.671 1.00 0.00 O ATOM 205 CB ALA A 15 -0.587 -1.194 7.450 1.00 0.00 C ATOM 0 H ALA A 15 1.427 -0.342 6.240 1.00 0.00 H new ATOM 0 HA ALA A 15 0.979 -2.455 8.165 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.383 -1.829 7.839 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.365 -0.408 8.171 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.908 -0.744 6.510 1.00 0.00 H new ATOM 211 N ALA A 16 0.275 -2.863 4.962 1.00 0.00 N ATOM 212 CA ALA A 16 0.003 -3.871 3.941 1.00 0.00 C ATOM 213 C ALA A 16 1.111 -4.918 3.906 1.00 0.00 C ATOM 214 O ALA A 16 0.890 -6.059 3.505 1.00 0.00 O ATOM 215 CB ALA A 16 -0.149 -3.218 2.572 1.00 0.00 C ATOM 0 H ALA A 16 0.392 -1.917 4.599 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.933 -4.368 4.196 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.351 -3.984 1.824 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.976 -2.508 2.597 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.771 -2.694 2.315 1.00 0.00 H new ATOM 221 N ILE A 17 2.302 -4.518 4.339 1.00 0.00 N ATOM 222 CA ILE A 17 3.448 -5.413 4.370 1.00 0.00 C ATOM 223 C ILE A 17 3.271 -6.446 5.477 1.00 0.00 C ATOM 224 O ILE A 17 3.637 -7.611 5.323 1.00 0.00 O ATOM 225 CB ILE A 17 4.766 -4.618 4.569 1.00 0.00 C ATOM 226 CG1 ILE A 17 5.623 -4.683 3.303 1.00 0.00 C ATOM 227 CG2 ILE A 17 5.554 -5.122 5.773 1.00 0.00 C ATOM 228 CD1 ILE A 17 6.139 -3.332 2.855 1.00 0.00 C ATOM 0 H ILE A 17 2.497 -3.575 4.674 1.00 0.00 H new ATOM 0 HA ILE A 17 3.511 -5.930 3.413 1.00 0.00 H new ATOM 0 HB ILE A 17 4.499 -3.579 4.764 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.470 -5.346 3.480 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.035 -5.124 2.498 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.470 -4.540 5.878 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.950 -5.014 6.674 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.806 -6.172 5.629 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.738 -3.452 1.953 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.297 -2.672 2.646 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.754 -2.898 3.643 1.00 0.00 H new ATOM 240 N LYS A 18 2.693 -6.004 6.588 1.00 0.00 N ATOM 241 CA LYS A 18 2.446 -6.880 7.723 1.00 0.00 C ATOM 242 C LYS A 18 1.555 -8.047 7.314 1.00 0.00 C ATOM 243 O LYS A 18 1.695 -9.158 7.825 1.00 0.00 O ATOM 244 CB LYS A 18 1.796 -6.087 8.859 1.00 0.00 C ATOM 245 CG LYS A 18 2.667 -5.980 10.101 1.00 0.00 C ATOM 246 CD LYS A 18 2.411 -4.682 10.849 1.00 0.00 C ATOM 247 CE LYS A 18 3.196 -4.625 12.149 1.00 0.00 C ATOM 248 NZ LYS A 18 2.891 -3.394 12.929 1.00 0.00 N ATOM 0 H LYS A 18 2.386 -5.041 6.725 1.00 0.00 H new ATOM 0 HA LYS A 18 3.398 -7.282 8.070 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.561 -5.084 8.503 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.851 -6.560 9.127 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.470 -6.826 10.759 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.718 -6.036 9.816 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.687 -3.837 10.219 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.346 -4.587 11.061 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.964 -5.503 12.752 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.263 -4.661 11.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.447 -3.394 13.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.136 -2.556 12.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.877 -3.372 13.160 1.00 0.00 H new ATOM 262 N GLU A 19 0.645 -7.787 6.380 1.00 0.00 N ATOM 263 CA GLU A 19 -0.258 -8.821 5.893 1.00 0.00 C ATOM 264 C GLU A 19 0.487 -9.784 4.983 1.00 0.00 C ATOM 265 O GLU A 19 0.313 -10.998 5.075 1.00 0.00 O ATOM 266 CB GLU A 19 -1.440 -8.196 5.147 1.00 0.00 C ATOM 267 CG GLU A 19 -2.757 -8.300 5.901 1.00 0.00 C ATOM 268 CD GLU A 19 -2.829 -7.349 7.080 1.00 0.00 C ATOM 269 OE1 GLU A 19 -2.056 -7.537 8.042 1.00 0.00 O ATOM 270 OE2 GLU A 19 -3.661 -6.418 7.041 1.00 0.00 O ATOM 0 H GLU A 19 0.515 -6.872 5.948 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.643 -9.373 6.750 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.223 -7.145 4.954 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.546 -8.683 4.178 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.580 -8.090 5.218 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.889 -9.322 6.255 1.00 0.00 H new ATOM 277 N LEU A 20 1.331 -9.238 4.115 1.00 0.00 N ATOM 278 CA LEU A 20 2.111 -10.061 3.205 1.00 0.00 C ATOM 279 C LEU A 20 3.039 -10.977 3.995 1.00 0.00 C ATOM 280 O LEU A 20 3.353 -12.086 3.563 1.00 0.00 O ATOM 281 CB LEU A 20 2.920 -9.188 2.246 1.00 0.00 C ATOM 282 CG LEU A 20 2.730 -9.531 0.768 1.00 0.00 C ATOM 283 CD1 LEU A 20 1.960 -8.430 0.052 1.00 0.00 C ATOM 284 CD2 LEU A 20 4.068 -9.781 0.092 1.00 0.00 C ATOM 0 H LEU A 20 1.491 -8.235 4.024 1.00 0.00 H new ATOM 0 HA LEU A 20 1.426 -10.672 2.617 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.644 -8.145 2.403 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.977 -9.279 2.495 1.00 0.00 H new ATOM 0 HG LEU A 20 2.145 -10.449 0.708 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.837 -8.696 -0.998 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.980 -8.312 0.514 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.511 -7.493 0.127 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.905 -10.023 -0.958 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.686 -8.886 0.167 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.573 -10.613 0.582 1.00 0.00 H new ATOM 296 N LYS A 21 3.462 -10.505 5.165 1.00 0.00 N ATOM 297 CA LYS A 21 4.339 -11.279 6.031 1.00 0.00 C ATOM 298 C LYS A 21 3.524 -12.261 6.863 1.00 0.00 C ATOM 299 O LYS A 21 3.967 -13.376 7.137 1.00 0.00 O ATOM 300 CB LYS A 21 5.139 -10.352 6.948 1.00 0.00 C ATOM 301 CG LYS A 21 6.158 -11.081 7.811 1.00 0.00 C ATOM 302 CD LYS A 21 6.516 -10.278 9.053 1.00 0.00 C ATOM 303 CE LYS A 21 5.964 -10.924 10.315 1.00 0.00 C ATOM 304 NZ LYS A 21 6.375 -12.350 10.434 1.00 0.00 N ATOM 0 H LYS A 21 3.209 -9.588 5.533 1.00 0.00 H new ATOM 0 HA LYS A 21 5.036 -11.838 5.407 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.655 -9.610 6.339 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.449 -9.810 7.595 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.758 -12.051 8.107 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.059 -11.272 7.228 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.600 -10.192 9.132 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.122 -9.266 8.959 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.312 -10.372 11.188 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.876 -10.859 10.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.496 -12.594 11.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.643 -12.958 10.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.274 -12.495 9.932 1.00 0.00 H new ATOM 318 N GLN A 22 2.324 -11.840 7.253 1.00 0.00 N ATOM 319 CA GLN A 22 1.439 -12.687 8.043 1.00 0.00 C ATOM 320 C GLN A 22 0.784 -13.742 7.157 1.00 0.00 C ATOM 321 O GLN A 22 0.473 -14.845 7.610 1.00 0.00 O ATOM 322 CB GLN A 22 0.368 -11.841 8.734 1.00 0.00 C ATOM 323 CG GLN A 22 -0.411 -12.596 9.799 1.00 0.00 C ATOM 324 CD GLN A 22 0.369 -12.751 11.090 1.00 0.00 C ATOM 325 OE1 GLN A 22 1.078 -11.839 11.514 1.00 0.00 O ATOM 326 NE2 GLN A 22 0.241 -13.912 11.722 1.00 0.00 N ATOM 0 H GLN A 22 1.944 -10.919 7.035 1.00 0.00 H new ATOM 0 HA GLN A 22 2.033 -13.190 8.806 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.842 -10.972 9.190 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.328 -11.467 7.983 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.344 -12.070 10.003 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.677 -13.582 9.419 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.358 -14.641 11.334 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.742 -14.075 12.596 1.00 0.00 H new ATOM 335 N TYR A 23 0.584 -13.394 5.890 1.00 0.00 N ATOM 336 CA TYR A 23 -0.026 -14.303 4.929 1.00 0.00 C ATOM 337 C TYR A 23 0.983 -15.341 4.461 1.00 0.00 C ATOM 338 O TYR A 23 0.666 -16.525 4.343 1.00 0.00 O ATOM 339 CB TYR A 23 -0.551 -13.525 3.721 1.00 0.00 C ATOM 340 CG TYR A 23 -1.990 -13.095 3.853 1.00 0.00 C ATOM 341 CD1 TYR A 23 -3.009 -14.033 3.931 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.329 -11.750 3.894 1.00 0.00 C ATOM 343 CE1 TYR A 23 -4.327 -13.642 4.046 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.644 -11.351 4.011 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.641 -12.301 4.086 1.00 0.00 C ATOM 346 OH TYR A 23 -5.954 -11.906 4.202 1.00 0.00 O ATOM 0 H TYR A 23 0.837 -12.484 5.505 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.857 -14.809 5.421 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.070 -12.642 3.571 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.446 -14.143 2.829 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.767 -15.085 3.901 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.551 -11.004 3.833 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.110 -14.384 4.104 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.892 -10.300 4.044 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.001 -10.927 4.217 1.00 0.00 H new ATOM 356 N GLY A 24 2.199 -14.884 4.188 1.00 0.00 N ATOM 357 CA GLY A 24 3.240 -15.779 3.727 1.00 0.00 C ATOM 358 C GLY A 24 3.667 -15.495 2.299 1.00 0.00 C ATOM 359 O GLY A 24 4.628 -16.086 1.808 1.00 0.00 O ATOM 0 H GLY A 24 2.482 -13.908 4.278 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.105 -15.693 4.384 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.887 -16.808 3.798 1.00 0.00 H new ATOM 363 N ILE A 25 2.954 -14.590 1.621 1.00 0.00 N ATOM 364 CA ILE A 25 3.286 -14.251 0.234 1.00 0.00 C ATOM 365 C ILE A 25 4.778 -13.942 0.092 1.00 0.00 C ATOM 366 O ILE A 25 5.502 -13.871 1.085 1.00 0.00 O ATOM 367 CB ILE A 25 2.474 -13.048 -0.315 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.228 -12.758 0.529 1.00 0.00 C ATOM 369 CG2 ILE A 25 2.075 -13.314 -1.756 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.344 -11.676 -0.060 1.00 0.00 C ATOM 0 H ILE A 25 2.154 -14.085 2.003 1.00 0.00 H new ATOM 0 HA ILE A 25 3.021 -15.129 -0.354 1.00 0.00 H new ATOM 0 HB ILE A 25 3.114 -12.167 -0.264 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.648 -13.675 0.634 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.537 -12.460 1.531 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.505 -12.467 -2.138 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.970 -13.452 -2.362 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.463 -14.215 -1.804 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.520 -11.520 0.586 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.910 -10.748 -0.140 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.006 -11.981 -1.050 1.00 0.00 H new ATOM 382 N GLY A 26 5.236 -13.764 -1.147 1.00 0.00 N ATOM 383 CA GLY A 26 6.639 -13.473 -1.381 1.00 0.00 C ATOM 384 C GLY A 26 6.989 -12.022 -1.115 1.00 0.00 C ATOM 385 O GLY A 26 6.119 -11.151 -1.145 1.00 0.00 O ATOM 0 H GLY A 26 4.662 -13.816 -1.988 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.249 -14.112 -0.743 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.890 -13.719 -2.413 1.00 0.00 H new ATOM 389 N ASP A 27 8.267 -11.762 -0.855 1.00 0.00 N ATOM 390 CA ASP A 27 8.732 -10.406 -0.584 1.00 0.00 C ATOM 391 C ASP A 27 8.589 -9.523 -1.816 1.00 0.00 C ATOM 392 O ASP A 27 8.502 -8.303 -1.704 1.00 0.00 O ATOM 393 CB ASP A 27 10.189 -10.425 -0.116 1.00 0.00 C ATOM 394 CG ASP A 27 10.313 -10.417 1.394 1.00 0.00 C ATOM 395 OD1 ASP A 27 9.324 -10.765 2.073 1.00 0.00 O ATOM 396 OD2 ASP A 27 11.399 -10.062 1.900 1.00 0.00 O ATOM 0 H ASP A 27 8.999 -12.472 -0.826 1.00 0.00 H new ATOM 0 HA ASP A 27 8.111 -9.989 0.209 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.683 -11.311 -0.513 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.710 -9.559 -0.525 1.00 0.00 H new ATOM 401 N TYR A 28 8.548 -10.144 -2.994 1.00 0.00 N ATOM 402 CA TYR A 28 8.394 -9.397 -4.239 1.00 0.00 C ATOM 403 C TYR A 28 7.286 -8.367 -4.101 1.00 0.00 C ATOM 404 O TYR A 28 7.438 -7.206 -4.476 1.00 0.00 O ATOM 405 CB TYR A 28 8.046 -10.343 -5.393 1.00 0.00 C ATOM 406 CG TYR A 28 8.667 -9.930 -6.705 1.00 0.00 C ATOM 407 CD1 TYR A 28 8.920 -8.593 -6.974 1.00 0.00 C ATOM 408 CD2 TYR A 28 9.001 -10.870 -7.671 1.00 0.00 C ATOM 409 CE1 TYR A 28 9.488 -8.200 -8.164 1.00 0.00 C ATOM 410 CE2 TYR A 28 9.572 -10.483 -8.870 1.00 0.00 C ATOM 411 CZ TYR A 28 9.813 -9.147 -9.112 1.00 0.00 C ATOM 412 OH TYR A 28 10.381 -8.757 -10.303 1.00 0.00 O ATOM 0 H TYR A 28 8.619 -11.155 -3.111 1.00 0.00 H new ATOM 0 HA TYR A 28 9.339 -8.896 -4.450 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.378 -11.350 -5.142 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.963 -10.384 -5.507 1.00 0.00 H new ATOM 0 HD1 TYR A 28 8.666 -7.847 -6.236 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.813 -11.917 -7.484 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.678 -7.154 -8.355 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.828 -11.224 -9.613 1.00 0.00 H new ATOM 0 HH TYR A 28 10.549 -9.546 -10.859 1.00 0.00 H new ATOM 422 N TYR A 29 6.165 -8.829 -3.576 1.00 0.00 N ATOM 423 CA TYR A 29 4.986 -7.992 -3.396 1.00 0.00 C ATOM 424 C TYR A 29 5.112 -7.038 -2.208 1.00 0.00 C ATOM 425 O TYR A 29 4.465 -5.996 -2.176 1.00 0.00 O ATOM 426 CB TYR A 29 3.749 -8.882 -3.300 1.00 0.00 C ATOM 427 CG TYR A 29 3.752 -9.938 -4.385 1.00 0.00 C ATOM 428 CD1 TYR A 29 4.386 -9.695 -5.604 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.162 -11.177 -4.189 1.00 0.00 C ATOM 430 CE1 TYR A 29 4.424 -10.660 -6.591 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.191 -12.146 -5.175 1.00 0.00 C ATOM 432 CZ TYR A 29 3.824 -11.883 -6.373 1.00 0.00 C ATOM 433 OH TYR A 29 3.860 -12.846 -7.353 1.00 0.00 O ATOM 0 H TYR A 29 6.044 -9.792 -3.262 1.00 0.00 H new ATOM 0 HA TYR A 29 4.887 -7.344 -4.267 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.717 -9.361 -2.322 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.850 -8.271 -3.385 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.854 -8.737 -5.778 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.671 -11.389 -3.250 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.921 -10.458 -7.529 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.721 -13.104 -5.009 1.00 0.00 H new ATOM 0 HH TYR A 29 3.393 -13.649 -7.040 1.00 0.00 H new ATOM 443 N ILE A 30 5.964 -7.353 -1.245 1.00 0.00 N ATOM 444 CA ILE A 30 6.155 -6.442 -0.126 1.00 0.00 C ATOM 445 C ILE A 30 6.967 -5.247 -0.620 1.00 0.00 C ATOM 446 O ILE A 30 6.782 -4.111 -0.177 1.00 0.00 O ATOM 447 CB ILE A 30 6.861 -7.105 1.088 1.00 0.00 C ATOM 448 CG1 ILE A 30 8.381 -6.938 1.018 1.00 0.00 C ATOM 449 CG2 ILE A 30 6.494 -8.573 1.218 1.00 0.00 C ATOM 450 CD1 ILE A 30 8.849 -5.617 1.583 1.00 0.00 C ATOM 0 H ILE A 30 6.520 -8.207 -1.213 1.00 0.00 H new ATOM 0 HA ILE A 30 5.173 -6.132 0.231 1.00 0.00 H new ATOM 0 HB ILE A 30 6.505 -6.588 1.979 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.857 -7.752 1.565 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.704 -7.020 -0.020 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.008 -9.002 2.079 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.417 -8.668 1.354 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.794 -9.104 0.315 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.934 -5.553 1.507 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.397 -4.800 1.020 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.553 -5.544 2.630 1.00 0.00 H new ATOM 462 N LYS A 31 7.861 -5.534 -1.565 1.00 0.00 N ATOM 463 CA LYS A 31 8.721 -4.523 -2.168 1.00 0.00 C ATOM 464 C LYS A 31 7.988 -3.771 -3.269 1.00 0.00 C ATOM 465 O LYS A 31 7.993 -2.541 -3.302 1.00 0.00 O ATOM 466 CB LYS A 31 9.964 -5.183 -2.751 1.00 0.00 C ATOM 467 CG LYS A 31 11.065 -5.426 -1.731 1.00 0.00 C ATOM 468 CD LYS A 31 11.707 -6.791 -1.916 1.00 0.00 C ATOM 469 CE LYS A 31 12.064 -7.425 -0.581 1.00 0.00 C ATOM 470 NZ LYS A 31 12.867 -8.667 -0.751 1.00 0.00 N ATOM 0 H LYS A 31 8.008 -6.474 -1.932 1.00 0.00 H new ATOM 0 HA LYS A 31 9.008 -3.814 -1.391 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.682 -6.135 -3.201 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.355 -4.556 -3.552 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.825 -4.650 -1.823 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.653 -5.350 -0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 31 11.024 -7.445 -2.459 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.606 -6.692 -2.525 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.625 -6.710 0.021 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.150 -7.656 -0.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.832 -9.225 0.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.477 -9.228 -1.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.854 -8.416 -0.963 1.00 0.00 H new ATOM 484 N LEU A 32 7.351 -4.519 -4.172 1.00 0.00 N ATOM 485 CA LEU A 32 6.610 -3.912 -5.272 1.00 0.00 C ATOM 486 C LEU A 32 5.634 -2.848 -4.740 1.00 0.00 C ATOM 487 O LEU A 32 5.194 -1.968 -5.480 1.00 0.00 O ATOM 488 CB LEU A 32 5.905 -5.012 -6.103 1.00 0.00 C ATOM 489 CG LEU A 32 4.400 -5.135 -5.921 1.00 0.00 C ATOM 490 CD1 LEU A 32 4.084 -5.121 -4.450 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.675 -4.015 -6.650 1.00 0.00 C ATOM 0 H LEU A 32 7.335 -5.539 -4.161 1.00 0.00 H new ATOM 0 HA LEU A 32 7.300 -3.396 -5.940 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.108 -4.826 -7.158 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.359 -5.971 -5.855 1.00 0.00 H new ATOM 0 HG LEU A 32 4.056 -6.075 -6.351 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.007 -5.209 -4.308 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.583 -5.958 -3.963 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.433 -4.186 -4.012 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.600 -4.123 -6.506 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.999 -3.053 -6.253 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.905 -4.065 -7.714 1.00 0.00 H new ATOM 503 N ILE A 33 5.323 -2.935 -3.441 1.00 0.00 N ATOM 504 CA ILE A 33 4.432 -1.991 -2.780 1.00 0.00 C ATOM 505 C ILE A 33 5.167 -0.683 -2.498 1.00 0.00 C ATOM 506 O ILE A 33 4.741 0.389 -2.928 1.00 0.00 O ATOM 507 CB ILE A 33 3.889 -2.597 -1.457 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.696 -3.508 -1.761 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.510 -1.516 -0.446 1.00 0.00 C ATOM 510 CD1 ILE A 33 1.880 -3.901 -0.546 1.00 0.00 C ATOM 0 H ILE A 33 5.685 -3.663 -2.825 1.00 0.00 H new ATOM 0 HA ILE A 33 3.590 -1.785 -3.440 1.00 0.00 H new ATOM 0 HB ILE A 33 4.684 -3.187 -1.001 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.043 -3.005 -2.474 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.061 -4.413 -2.246 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.135 -1.984 0.464 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.388 -0.915 -0.210 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.736 -0.876 -0.870 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.057 -4.546 -0.854 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.514 -4.435 0.161 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.481 -3.005 -0.070 1.00 0.00 H new ATOM 522 N ASN A 34 6.273 -0.785 -1.771 1.00 0.00 N ATOM 523 CA ASN A 34 7.074 0.384 -1.421 1.00 0.00 C ATOM 524 C ASN A 34 7.437 1.210 -2.656 1.00 0.00 C ATOM 525 O ASN A 34 7.731 2.400 -2.552 1.00 0.00 O ATOM 526 CB ASN A 34 8.348 -0.055 -0.698 1.00 0.00 C ATOM 527 CG ASN A 34 9.167 1.120 -0.200 1.00 0.00 C ATOM 528 OD1 ASN A 34 8.623 2.165 0.155 1.00 0.00 O ATOM 529 ND2 ASN A 34 10.485 0.953 -0.175 1.00 0.00 N ATOM 0 H ASN A 34 6.637 -1.667 -1.411 1.00 0.00 H new ATOM 0 HA ASN A 34 6.475 1.013 -0.762 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.082 -0.692 0.146 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.956 -0.657 -1.373 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.089 1.709 0.148 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.893 0.069 -0.479 1.00 0.00 H new ATOM 536 N ASN A 35 7.426 0.571 -3.824 1.00 0.00 N ATOM 537 CA ASN A 35 7.765 1.249 -5.070 1.00 0.00 C ATOM 538 C ASN A 35 6.673 2.227 -5.501 1.00 0.00 C ATOM 539 O ASN A 35 6.927 3.142 -6.286 1.00 0.00 O ATOM 540 CB ASN A 35 8.009 0.224 -6.179 1.00 0.00 C ATOM 541 CG ASN A 35 9.026 0.702 -7.196 1.00 0.00 C ATOM 542 OD1 ASN A 35 10.179 0.968 -6.860 1.00 0.00 O ATOM 543 ND2 ASN A 35 8.601 0.815 -8.450 1.00 0.00 N ATOM 0 H ASN A 35 7.186 -0.414 -3.932 1.00 0.00 H new ATOM 0 HA ASN A 35 8.676 1.821 -4.893 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.354 -0.711 -5.736 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.068 0.009 -6.684 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.240 1.133 -9.178 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.636 0.583 -8.684 1.00 0.00 H new ATOM 550 N ALA A 36 5.457 2.030 -4.998 1.00 0.00 N ATOM 551 CA ALA A 36 4.338 2.899 -5.353 1.00 0.00 C ATOM 552 C ALA A 36 4.569 4.332 -4.881 1.00 0.00 C ATOM 553 O ALA A 36 5.139 4.564 -3.815 1.00 0.00 O ATOM 554 CB ALA A 36 3.041 2.353 -4.780 1.00 0.00 C ATOM 0 H ALA A 36 5.222 1.281 -4.347 1.00 0.00 H new ATOM 0 HA ALA A 36 4.263 2.917 -6.440 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.217 3.012 -5.053 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.857 1.356 -5.181 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.117 2.299 -3.694 1.00 0.00 H new ATOM 560 N LYS A 37 4.115 5.291 -5.686 1.00 0.00 N ATOM 561 CA LYS A 37 4.265 6.707 -5.358 1.00 0.00 C ATOM 562 C LYS A 37 3.074 7.206 -4.541 1.00 0.00 C ATOM 563 O LYS A 37 3.218 8.050 -3.662 1.00 0.00 O ATOM 564 CB LYS A 37 4.428 7.540 -6.637 1.00 0.00 C ATOM 565 CG LYS A 37 3.126 7.828 -7.382 1.00 0.00 C ATOM 566 CD LYS A 37 2.602 6.607 -8.127 1.00 0.00 C ATOM 567 CE LYS A 37 3.674 5.966 -8.996 1.00 0.00 C ATOM 568 NZ LYS A 37 3.098 5.339 -10.218 1.00 0.00 N ATOM 0 H LYS A 37 3.640 5.113 -6.571 1.00 0.00 H new ATOM 0 HA LYS A 37 5.164 6.823 -4.752 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.900 8.488 -6.379 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.108 7.018 -7.310 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.372 8.169 -6.672 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.288 8.641 -8.090 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.232 5.875 -7.409 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.756 6.898 -8.750 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.405 6.721 -9.286 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.207 5.211 -8.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.861 4.914 -10.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.419 4.601 -9.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.611 6.064 -10.784 1.00 0.00 H new ATOM 582 N THR A 38 1.900 6.661 -4.834 1.00 0.00 N ATOM 583 CA THR A 38 0.678 7.030 -4.130 1.00 0.00 C ATOM 584 C THR A 38 0.417 6.032 -3.008 1.00 0.00 C ATOM 585 O THR A 38 1.325 5.308 -2.604 1.00 0.00 O ATOM 586 CB THR A 38 -0.504 7.070 -5.105 1.00 0.00 C ATOM 587 OG1 THR A 38 -0.132 6.544 -6.367 1.00 0.00 O ATOM 588 CG2 THR A 38 -1.040 8.466 -5.333 1.00 0.00 C ATOM 0 H THR A 38 1.768 5.957 -5.560 1.00 0.00 H new ATOM 0 HA THR A 38 0.795 8.024 -3.698 1.00 0.00 H new ATOM 0 HB THR A 38 -1.284 6.467 -4.640 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.900 6.577 -6.974 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.875 8.425 -6.032 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.380 8.884 -4.386 1.00 0.00 H new ATOM 0 HG23 THR A 38 -0.252 9.096 -5.745 1.00 0.00 H new ATOM 596 N VAL A 39 -0.815 5.982 -2.504 1.00 0.00 N ATOM 597 CA VAL A 39 -1.138 5.047 -1.435 1.00 0.00 C ATOM 598 C VAL A 39 -2.355 4.187 -1.764 1.00 0.00 C ATOM 599 O VAL A 39 -2.362 2.986 -1.495 1.00 0.00 O ATOM 600 CB VAL A 39 -1.345 5.755 -0.086 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.792 6.138 0.136 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.864 4.849 1.023 1.00 0.00 C ATOM 0 H VAL A 39 -1.591 6.567 -2.813 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.272 4.390 -1.347 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.768 6.680 -0.090 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.893 6.635 1.101 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.115 6.813 -0.656 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.412 5.241 0.124 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.007 5.343 1.984 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.432 3.919 1.005 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.194 4.631 0.881 1.00 0.00 H new ATOM 612 N GLU A 40 -3.386 4.800 -2.338 1.00 0.00 N ATOM 613 CA GLU A 40 -4.604 4.074 -2.689 1.00 0.00 C ATOM 614 C GLU A 40 -4.279 2.788 -3.439 1.00 0.00 C ATOM 615 O GLU A 40 -4.943 1.767 -3.258 1.00 0.00 O ATOM 616 CB GLU A 40 -5.525 4.954 -3.531 1.00 0.00 C ATOM 617 CG GLU A 40 -7.000 4.607 -3.384 1.00 0.00 C ATOM 618 CD GLU A 40 -7.712 5.517 -2.405 1.00 0.00 C ATOM 619 OE1 GLU A 40 -7.039 6.118 -1.546 1.00 0.00 O ATOM 620 OE2 GLU A 40 -8.952 5.634 -2.505 1.00 0.00 O ATOM 0 H GLU A 40 -3.404 5.793 -2.569 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.115 3.810 -1.763 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.376 5.996 -3.249 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.242 4.864 -4.580 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.485 4.675 -4.358 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.096 3.574 -3.051 1.00 0.00 H new ATOM 627 N GLY A 41 -3.247 2.840 -4.272 1.00 0.00 N ATOM 628 CA GLY A 41 -2.847 1.667 -5.025 1.00 0.00 C ATOM 629 C GLY A 41 -1.944 0.757 -4.216 1.00 0.00 C ATOM 630 O GLY A 41 -1.927 -0.454 -4.419 1.00 0.00 O ATOM 0 H GLY A 41 -2.681 3.672 -4.439 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.734 1.115 -5.336 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.330 1.977 -5.933 1.00 0.00 H new ATOM 634 N VAL A 42 -1.192 1.348 -3.296 1.00 0.00 N ATOM 635 CA VAL A 42 -0.279 0.595 -2.447 1.00 0.00 C ATOM 636 C VAL A 42 -1.006 -0.485 -1.651 1.00 0.00 C ATOM 637 O VAL A 42 -0.599 -1.646 -1.642 1.00 0.00 O ATOM 638 CB VAL A 42 0.456 1.513 -1.461 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.443 0.704 -0.651 1.00 0.00 C ATOM 640 CG2 VAL A 42 1.171 2.635 -2.191 1.00 0.00 C ATOM 0 H VAL A 42 -1.197 2.352 -3.119 1.00 0.00 H new ATOM 0 HA VAL A 42 0.441 0.125 -3.117 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.278 1.962 -0.792 1.00 0.00 H new ATOM 0 HG11 VAL A 42 1.963 1.359 0.048 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.911 -0.069 -0.097 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.167 0.238 -1.319 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.684 3.270 -1.469 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.899 2.213 -2.884 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.445 3.229 -2.746 1.00 0.00 H new ATOM 650 N GLU A 43 -2.075 -0.093 -0.972 1.00 0.00 N ATOM 651 CA GLU A 43 -2.849 -1.031 -0.161 1.00 0.00 C ATOM 652 C GLU A 43 -3.581 -2.031 -1.045 1.00 0.00 C ATOM 653 O GLU A 43 -3.491 -3.242 -0.839 1.00 0.00 O ATOM 654 CB GLU A 43 -3.851 -0.284 0.723 1.00 0.00 C ATOM 655 CG GLU A 43 -4.392 0.987 0.091 1.00 0.00 C ATOM 656 CD GLU A 43 -5.613 1.526 0.811 1.00 0.00 C ATOM 657 OE1 GLU A 43 -6.645 0.825 0.836 1.00 0.00 O ATOM 658 OE2 GLU A 43 -5.535 2.649 1.352 1.00 0.00 O ATOM 0 H GLU A 43 -2.428 0.864 -0.964 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.154 -1.574 0.479 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.684 -0.948 0.954 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.371 -0.033 1.669 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.611 1.748 0.089 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.647 0.790 -0.950 1.00 0.00 H new ATOM 665 N SER A 44 -4.299 -1.519 -2.036 1.00 0.00 N ATOM 666 CA SER A 44 -5.037 -2.365 -2.958 1.00 0.00 C ATOM 667 C SER A 44 -4.079 -3.239 -3.761 1.00 0.00 C ATOM 668 O SER A 44 -4.457 -4.296 -4.263 1.00 0.00 O ATOM 669 CB SER A 44 -5.887 -1.501 -3.893 1.00 0.00 C ATOM 670 OG SER A 44 -5.196 -1.208 -5.097 1.00 0.00 O ATOM 0 H SER A 44 -4.385 -0.519 -2.220 1.00 0.00 H new ATOM 0 HA SER A 44 -5.697 -3.017 -2.387 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.818 -2.019 -4.123 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.154 -0.572 -3.390 1.00 0.00 H new ATOM 0 HG SER A 44 -5.764 -0.657 -5.674 1.00 0.00 H new ATOM 676 N LEU A 45 -2.833 -2.786 -3.871 1.00 0.00 N ATOM 677 CA LEU A 45 -1.806 -3.519 -4.608 1.00 0.00 C ATOM 678 C LEU A 45 -1.633 -4.929 -4.052 1.00 0.00 C ATOM 679 O LEU A 45 -1.813 -5.914 -4.767 1.00 0.00 O ATOM 680 CB LEU A 45 -0.474 -2.760 -4.542 1.00 0.00 C ATOM 681 CG LEU A 45 -0.087 -1.946 -5.792 1.00 0.00 C ATOM 682 CD1 LEU A 45 1.088 -2.590 -6.511 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.261 -1.737 -6.743 1.00 0.00 C ATOM 0 H LEU A 45 -2.509 -1.912 -3.458 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.124 -3.601 -5.647 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.509 -2.081 -3.690 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.320 -3.480 -4.344 1.00 0.00 H new ATOM 0 HG LEU A 45 0.214 -0.957 -5.446 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.345 -1.999 -7.390 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.946 -2.633 -5.840 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.817 -3.600 -6.819 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.932 -1.158 -7.606 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.635 -2.705 -7.077 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.056 -1.199 -6.227 1.00 0.00 H new ATOM 694 N LYS A 46 -1.280 -5.021 -2.774 1.00 0.00 N ATOM 695 CA LYS A 46 -1.082 -6.314 -2.132 1.00 0.00 C ATOM 696 C LYS A 46 -2.421 -7.028 -1.931 1.00 0.00 C ATOM 697 O LYS A 46 -2.544 -8.225 -2.177 1.00 0.00 O ATOM 698 CB LYS A 46 -0.331 -6.135 -0.798 1.00 0.00 C ATOM 699 CG LYS A 46 -0.863 -6.967 0.363 1.00 0.00 C ATOM 700 CD LYS A 46 -2.043 -6.289 1.044 1.00 0.00 C ATOM 701 CE LYS A 46 -2.398 -6.970 2.355 1.00 0.00 C ATOM 702 NZ LYS A 46 -3.026 -6.026 3.320 1.00 0.00 N ATOM 0 H LYS A 46 -1.126 -4.218 -2.165 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.471 -6.941 -2.781 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.718 -6.386 -0.954 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.368 -5.083 -0.517 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.167 -7.948 -0.001 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.067 -7.129 1.090 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.804 -5.242 1.230 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.906 -6.306 0.379 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.080 -7.798 2.161 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.498 -7.396 2.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.362 -5.829 4.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.263 -5.138 2.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.893 -6.450 3.707 1.00 0.00 H new ATOM 716 N ASN A 47 -3.427 -6.295 -1.488 1.00 0.00 N ATOM 717 CA ASN A 47 -4.741 -6.889 -1.268 1.00 0.00 C ATOM 718 C ASN A 47 -5.278 -7.492 -2.562 1.00 0.00 C ATOM 719 O ASN A 47 -6.054 -8.447 -2.537 1.00 0.00 O ATOM 720 CB ASN A 47 -5.719 -5.847 -0.721 1.00 0.00 C ATOM 721 CG ASN A 47 -6.968 -6.477 -0.136 1.00 0.00 C ATOM 722 OD1 ASN A 47 -7.286 -7.631 -0.420 1.00 0.00 O ATOM 723 ND2 ASN A 47 -7.682 -5.718 0.686 1.00 0.00 N ATOM 0 H ASN A 47 -3.365 -5.299 -1.275 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.637 -7.685 -0.531 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.222 -5.253 0.046 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.001 -5.162 -1.521 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -8.533 -6.087 1.111 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.380 -4.766 0.893 1.00 0.00 H new ATOM 730 N GLU A 48 -4.842 -6.941 -3.690 1.00 0.00 N ATOM 731 CA GLU A 48 -5.265 -7.445 -4.992 1.00 0.00 C ATOM 732 C GLU A 48 -4.476 -8.699 -5.337 1.00 0.00 C ATOM 733 O GLU A 48 -5.015 -9.656 -5.895 1.00 0.00 O ATOM 734 CB GLU A 48 -5.064 -6.386 -6.079 1.00 0.00 C ATOM 735 CG GLU A 48 -6.261 -5.467 -6.264 1.00 0.00 C ATOM 736 CD GLU A 48 -6.235 -4.736 -7.591 1.00 0.00 C ATOM 737 OE1 GLU A 48 -6.270 -5.411 -8.641 1.00 0.00 O ATOM 738 OE2 GLU A 48 -6.179 -3.488 -7.581 1.00 0.00 O ATOM 0 H GLU A 48 -4.200 -6.150 -3.730 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.327 -7.686 -4.942 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.190 -5.784 -5.831 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.850 -6.884 -7.024 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.178 -6.052 -6.194 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.284 -4.739 -5.453 1.00 0.00 H new ATOM 745 N ILE A 49 -3.199 -8.693 -4.972 1.00 0.00 N ATOM 746 CA ILE A 49 -2.332 -9.840 -5.214 1.00 0.00 C ATOM 747 C ILE A 49 -2.840 -11.040 -4.428 1.00 0.00 C ATOM 748 O ILE A 49 -2.651 -12.192 -4.818 1.00 0.00 O ATOM 749 CB ILE A 49 -0.861 -9.541 -4.822 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.666 -9.547 -3.296 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.420 -8.206 -5.409 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.700 -9.996 -2.859 1.00 0.00 C ATOM 0 H ILE A 49 -2.742 -7.908 -4.508 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.355 -10.058 -6.282 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.239 -10.335 -5.236 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.848 -8.543 -2.912 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.414 -10.200 -2.846 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.614 -8.008 -5.126 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.499 -8.243 -6.496 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.059 -7.411 -5.025 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.760 -9.973 -1.771 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.879 -11.012 -3.211 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.454 -9.329 -3.278 1.00 0.00 H new ATOM 764 N LEU A 50 -3.491 -10.740 -3.310 1.00 0.00 N ATOM 765 CA LEU A 50 -4.043 -11.756 -2.437 1.00 0.00 C ATOM 766 C LEU A 50 -5.379 -12.247 -2.972 1.00 0.00 C ATOM 767 O LEU A 50 -5.726 -13.419 -2.822 1.00 0.00 O ATOM 768 CB LEU A 50 -4.198 -11.179 -1.031 1.00 0.00 C ATOM 769 CG LEU A 50 -2.877 -10.907 -0.315 1.00 0.00 C ATOM 770 CD1 LEU A 50 -2.960 -9.618 0.486 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.500 -12.081 0.578 1.00 0.00 C ATOM 0 H LEU A 50 -3.648 -9.785 -2.988 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.366 -12.610 -2.399 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.763 -10.249 -1.093 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.788 -11.871 -0.430 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.095 -10.789 -1.065 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.010 -9.441 0.989 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.176 -8.786 -0.184 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.754 -9.701 1.228 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.556 -11.868 1.080 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.280 -12.236 1.323 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.394 -12.980 -0.029 1.00 0.00 H new ATOM 783 N LYS A 51 -6.116 -11.351 -3.622 1.00 0.00 N ATOM 784 CA LYS A 51 -7.401 -11.711 -4.204 1.00 0.00 C ATOM 785 C LYS A 51 -7.216 -12.851 -5.202 1.00 0.00 C ATOM 786 O LYS A 51 -8.145 -13.607 -5.480 1.00 0.00 O ATOM 787 CB LYS A 51 -8.031 -10.497 -4.895 1.00 0.00 C ATOM 788 CG LYS A 51 -9.371 -10.089 -4.304 1.00 0.00 C ATOM 789 CD LYS A 51 -10.516 -10.372 -5.263 1.00 0.00 C ATOM 790 CE LYS A 51 -11.816 -9.751 -4.777 1.00 0.00 C ATOM 791 NZ LYS A 51 -12.096 -10.092 -3.355 1.00 0.00 N ATOM 0 H LYS A 51 -5.846 -10.377 -3.757 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.069 -12.041 -3.409 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.343 -9.654 -4.830 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.163 -10.720 -5.954 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.536 -10.627 -3.371 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.354 -9.027 -4.061 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.271 -9.980 -6.250 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.644 -11.449 -5.371 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.765 -8.668 -4.887 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -12.639 -10.096 -5.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.079 -9.843 -3.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.954 -11.112 -3.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.451 -9.560 -2.737 1.00 0.00 H new ATOM 805 N ALA A 52 -5.997 -12.966 -5.728 1.00 0.00 N ATOM 806 CA ALA A 52 -5.670 -14.011 -6.687 1.00 0.00 C ATOM 807 C ALA A 52 -4.280 -14.582 -6.416 1.00 0.00 C ATOM 808 O ALA A 52 -3.399 -14.536 -7.276 1.00 0.00 O ATOM 809 CB ALA A 52 -5.757 -13.470 -8.106 1.00 0.00 C ATOM 0 H ALA A 52 -5.220 -12.345 -5.503 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.395 -14.818 -6.576 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.510 -14.262 -8.813 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.769 -13.114 -8.298 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.054 -12.645 -8.225 1.00 0.00 H new