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 Set 1.1: A 13 LYS NZ :NH3+ 145:sc= 0.0896 (180deg=0) USER MOD Set 1.2: A 34 ASN : amide:sc= 0.118 K(o=0.21,f=-0.4) USER MOD Single : A 7 ASN : amide:sc=-0.00121 X(o=-0.0012,f=-0.15) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.0118 X(o=-0.012,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -170:sc= -1.35 (180deg=-1.78) USER MOD Single : A 22 GLN :FLIP amide:sc= 0.725 F(o=0,f=0.72) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0.0042) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc=-0.00144 (180deg=-0.00144) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0439 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -109:sc= -0.519 (180deg=-1.72) USER MOD Single : A 47 ASN : amide:sc= -0.196 K(o=-0.2,f=-1.5) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 3.147 10.351 5.549 1.00 0.00 N ATOM 84 CA ASN A 7 3.157 9.447 6.691 1.00 0.00 C ATOM 85 C ASN A 7 2.048 8.412 6.564 1.00 0.00 C ATOM 86 O ASN A 7 2.280 7.217 6.739 1.00 0.00 O ATOM 87 CB ASN A 7 2.997 10.234 7.995 1.00 0.00 C ATOM 88 CG ASN A 7 3.952 9.764 9.074 1.00 0.00 C ATOM 89 OD1 ASN A 7 5.160 9.683 8.857 1.00 0.00 O ATOM 90 ND2 ASN A 7 3.415 9.450 10.243 1.00 0.00 N ATOM 0 HA ASN A 7 4.115 8.928 6.709 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.166 11.293 7.800 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.972 10.135 8.352 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.009 9.126 11.007 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.408 9.532 10.380 1.00 0.00 H new ATOM 97 N SER A 8 0.843 8.877 6.247 1.00 0.00 N ATOM 98 CA SER A 8 -0.296 7.988 6.085 1.00 0.00 C ATOM 99 C SER A 8 -0.051 7.022 4.931 1.00 0.00 C ATOM 100 O SER A 8 -0.508 5.880 4.954 1.00 0.00 O ATOM 101 CB SER A 8 -1.572 8.794 5.834 1.00 0.00 C ATOM 102 OG SER A 8 -2.673 8.235 6.529 1.00 0.00 O ATOM 0 H SER A 8 0.633 9.864 6.098 1.00 0.00 H new ATOM 0 HA SER A 8 -0.421 7.415 7.004 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.423 9.826 6.152 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.787 8.818 4.766 1.00 0.00 H new ATOM 0 HG SER A 8 -3.476 8.769 6.354 1.00 0.00 H new ATOM 108 N LEU A 9 0.681 7.494 3.927 1.00 0.00 N ATOM 109 CA LEU A 9 1.003 6.680 2.763 1.00 0.00 C ATOM 110 C LEU A 9 1.849 5.478 3.169 1.00 0.00 C ATOM 111 O LEU A 9 1.609 4.354 2.727 1.00 0.00 O ATOM 112 CB LEU A 9 1.766 7.520 1.734 1.00 0.00 C ATOM 113 CG LEU A 9 1.984 6.862 0.367 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.534 7.865 -0.619 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.917 5.664 0.479 1.00 0.00 C ATOM 0 H LEU A 9 1.063 8.439 3.897 1.00 0.00 H new ATOM 0 HA LEU A 9 0.072 6.323 2.322 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.227 8.455 1.584 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.739 7.777 2.152 1.00 0.00 H new ATOM 0 HG LEU A 9 1.019 6.507 0.006 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.683 7.382 -1.585 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.830 8.689 -0.731 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.487 8.249 -0.254 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.054 5.216 -0.505 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.882 5.989 0.867 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.484 4.927 1.155 1.00 0.00 H new ATOM 127 N ALA A 10 2.850 5.733 4.003 1.00 0.00 N ATOM 128 CA ALA A 10 3.753 4.688 4.467 1.00 0.00 C ATOM 129 C ALA A 10 3.027 3.628 5.288 1.00 0.00 C ATOM 130 O ALA A 10 3.533 2.522 5.460 1.00 0.00 O ATOM 131 CB ALA A 10 4.885 5.297 5.281 1.00 0.00 C ATOM 0 H ALA A 10 3.057 6.661 4.373 1.00 0.00 H new ATOM 0 HA ALA A 10 4.164 4.195 3.586 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.554 4.507 5.623 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.441 6.000 4.661 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.472 5.821 6.143 1.00 0.00 H new ATOM 137 N GLN A 11 1.844 3.965 5.793 1.00 0.00 N ATOM 138 CA GLN A 11 1.063 3.035 6.594 1.00 0.00 C ATOM 139 C GLN A 11 0.322 2.046 5.707 1.00 0.00 C ATOM 140 O GLN A 11 0.327 0.849 5.969 1.00 0.00 O ATOM 141 CB GLN A 11 0.084 3.796 7.484 1.00 0.00 C ATOM 142 CG GLN A 11 -0.933 2.894 8.146 1.00 0.00 C ATOM 143 CD GLN A 11 -1.982 3.659 8.919 1.00 0.00 C ATOM 144 OE1 GLN A 11 -2.143 3.470 10.130 1.00 0.00 O ATOM 145 NE2 GLN A 11 -2.707 4.530 8.227 1.00 0.00 N ATOM 0 H GLN A 11 1.407 4.877 5.660 1.00 0.00 H new ATOM 0 HA GLN A 11 1.746 2.472 7.230 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.641 4.332 8.252 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.436 4.544 6.886 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.421 2.285 7.385 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.419 2.209 8.821 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.540 4.653 7.228 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.431 5.076 8.694 1.00 0.00 H new ATOM 154 N ALA A 12 -0.307 2.545 4.651 1.00 0.00 N ATOM 155 CA ALA A 12 -1.033 1.678 3.732 1.00 0.00 C ATOM 156 C ALA A 12 -0.152 0.508 3.321 1.00 0.00 C ATOM 157 O ALA A 12 -0.613 -0.623 3.172 1.00 0.00 O ATOM 158 CB ALA A 12 -1.465 2.461 2.512 1.00 0.00 C ATOM 0 H ALA A 12 -0.330 3.536 4.411 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.921 1.293 4.232 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.007 1.804 1.831 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.114 3.282 2.817 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.586 2.862 2.007 1.00 0.00 H new ATOM 164 N LYS A 13 1.131 0.805 3.161 1.00 0.00 N ATOM 165 CA LYS A 13 2.118 -0.201 2.792 1.00 0.00 C ATOM 166 C LYS A 13 2.656 -0.875 4.043 1.00 0.00 C ATOM 167 O LYS A 13 2.528 -2.082 4.200 1.00 0.00 O ATOM 168 CB LYS A 13 3.260 0.423 1.989 1.00 0.00 C ATOM 169 CG LYS A 13 3.459 1.902 2.253 1.00 0.00 C ATOM 170 CD LYS A 13 4.840 2.363 1.817 1.00 0.00 C ATOM 171 CE LYS A 13 5.939 1.656 2.594 1.00 0.00 C ATOM 172 NZ LYS A 13 6.979 2.604 3.077 1.00 0.00 N ATOM 0 H LYS A 13 1.515 1.742 3.282 1.00 0.00 H new ATOM 0 HA LYS A 13 1.635 -0.948 2.163 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.185 -0.105 2.221 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.067 0.276 0.926 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.698 2.473 1.721 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.325 2.105 3.316 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.968 2.173 0.751 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.927 3.440 1.962 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.502 1.133 3.445 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.403 0.901 1.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.332 2.290 4.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.766 2.631 2.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.567 3.555 3.168 1.00 0.00 H new ATOM 186 N GLU A 14 3.236 -0.084 4.950 1.00 0.00 N ATOM 187 CA GLU A 14 3.760 -0.618 6.204 1.00 0.00 C ATOM 188 C GLU A 14 2.743 -1.572 6.813 1.00 0.00 C ATOM 189 O GLU A 14 3.095 -2.599 7.393 1.00 0.00 O ATOM 190 CB GLU A 14 4.064 0.519 7.184 1.00 0.00 C ATOM 191 CG GLU A 14 5.406 1.190 6.939 1.00 0.00 C ATOM 192 CD GLU A 14 6.578 0.319 7.349 1.00 0.00 C ATOM 193 OE1 GLU A 14 6.964 0.364 8.536 1.00 0.00 O ATOM 194 OE2 GLU A 14 7.109 -0.407 6.483 1.00 0.00 O ATOM 0 H GLU A 14 3.353 0.923 4.838 1.00 0.00 H new ATOM 0 HA GLU A 14 4.686 -1.156 6.001 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.275 1.268 7.115 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.043 0.127 8.201 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.496 1.439 5.882 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.445 2.129 7.492 1.00 0.00 H new ATOM 201 N ALA A 15 1.473 -1.223 6.645 1.00 0.00 N ATOM 202 CA ALA A 15 0.377 -2.043 7.146 1.00 0.00 C ATOM 203 C ALA A 15 0.155 -3.245 6.230 1.00 0.00 C ATOM 204 O ALA A 15 -0.042 -4.369 6.694 1.00 0.00 O ATOM 205 CB ALA A 15 -0.896 -1.217 7.260 1.00 0.00 C ATOM 0 H ALA A 15 1.176 -0.374 6.164 1.00 0.00 H new ATOM 0 HA ALA A 15 0.640 -2.407 8.139 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.704 -1.844 7.635 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.731 -0.387 7.948 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.166 -0.827 6.279 1.00 0.00 H new ATOM 211 N ALA A 16 0.218 -3.000 4.923 1.00 0.00 N ATOM 212 CA ALA A 16 0.054 -4.058 3.933 1.00 0.00 C ATOM 213 C ALA A 16 1.255 -4.995 3.974 1.00 0.00 C ATOM 214 O ALA A 16 1.166 -6.169 3.616 1.00 0.00 O ATOM 215 CB ALA A 16 -0.114 -3.461 2.539 1.00 0.00 C ATOM 0 H ALA A 16 0.382 -2.075 4.526 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.844 -4.628 4.169 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.235 -4.264 1.812 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.995 -2.819 2.522 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.768 -2.873 2.286 1.00 0.00 H new ATOM 221 N ILE A 17 2.374 -4.447 4.429 1.00 0.00 N ATOM 222 CA ILE A 17 3.619 -5.180 4.555 1.00 0.00 C ATOM 223 C ILE A 17 3.520 -6.196 5.690 1.00 0.00 C ATOM 224 O ILE A 17 4.174 -7.239 5.668 1.00 0.00 O ATOM 225 CB ILE A 17 4.782 -4.197 4.822 1.00 0.00 C ATOM 226 CG1 ILE A 17 5.058 -3.345 3.580 1.00 0.00 C ATOM 227 CG2 ILE A 17 6.039 -4.929 5.249 1.00 0.00 C ATOM 228 CD1 ILE A 17 5.763 -2.042 3.886 1.00 0.00 C ATOM 0 H ILE A 17 2.440 -3.472 4.723 1.00 0.00 H new ATOM 0 HA ILE A 17 3.811 -5.714 3.624 1.00 0.00 H new ATOM 0 HB ILE A 17 4.482 -3.542 5.640 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.664 -3.921 2.881 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.114 -3.129 3.080 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.837 -4.208 5.428 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.842 -5.487 6.164 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.344 -5.619 4.462 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.926 -1.490 2.960 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.149 -1.445 4.560 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.723 -2.250 4.358 1.00 0.00 H new ATOM 240 N LYS A 18 2.690 -5.877 6.677 1.00 0.00 N ATOM 241 CA LYS A 18 2.481 -6.749 7.825 1.00 0.00 C ATOM 242 C LYS A 18 1.575 -7.918 7.460 1.00 0.00 C ATOM 243 O LYS A 18 1.608 -8.966 8.106 1.00 0.00 O ATOM 244 CB LYS A 18 1.876 -5.948 8.979 1.00 0.00 C ATOM 245 CG LYS A 18 2.767 -5.886 10.210 1.00 0.00 C ATOM 246 CD LYS A 18 2.422 -4.694 11.090 1.00 0.00 C ATOM 247 CE LYS A 18 1.736 -5.128 12.376 1.00 0.00 C ATOM 248 NZ LYS A 18 1.511 -3.983 13.292 1.00 0.00 N ATOM 0 H LYS A 18 2.147 -5.014 6.704 1.00 0.00 H new ATOM 0 HA LYS A 18 3.445 -7.153 8.136 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.671 -4.933 8.638 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.919 -6.391 9.255 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.660 -6.806 10.784 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.811 -5.822 9.902 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.331 -4.143 11.330 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.771 -4.012 10.542 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.781 -5.597 12.139 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.345 -5.881 12.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.042 -4.318 14.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.424 -3.551 13.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.909 -3.276 12.823 1.00 0.00 H new ATOM 262 N GLU A 19 0.773 -7.740 6.417 1.00 0.00 N ATOM 263 CA GLU A 19 -0.126 -8.794 5.966 1.00 0.00 C ATOM 264 C GLU A 19 0.603 -9.739 5.026 1.00 0.00 C ATOM 265 O GLU A 19 0.408 -10.954 5.077 1.00 0.00 O ATOM 266 CB GLU A 19 -1.350 -8.196 5.270 1.00 0.00 C ATOM 267 CG GLU A 19 -2.604 -8.209 6.129 1.00 0.00 C ATOM 268 CD GLU A 19 -2.664 -7.037 7.089 1.00 0.00 C ATOM 269 OE1 GLU A 19 -1.624 -6.717 7.702 1.00 0.00 O ATOM 270 OE2 GLU A 19 -3.752 -6.438 7.228 1.00 0.00 O ATOM 0 H GLU A 19 0.727 -6.880 5.870 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.464 -9.355 6.837 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.128 -7.169 4.981 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.543 -8.751 4.352 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.482 -8.191 5.484 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.643 -9.140 6.695 1.00 0.00 H new ATOM 277 N LEU A 20 1.456 -9.179 4.177 1.00 0.00 N ATOM 278 CA LEU A 20 2.220 -9.982 3.240 1.00 0.00 C ATOM 279 C LEU A 20 3.152 -10.925 3.990 1.00 0.00 C ATOM 280 O LEU A 20 3.419 -12.040 3.541 1.00 0.00 O ATOM 281 CB LEU A 20 3.021 -9.094 2.294 1.00 0.00 C ATOM 282 CG LEU A 20 2.926 -9.507 0.828 1.00 0.00 C ATOM 283 CD1 LEU A 20 2.353 -8.377 -0.012 1.00 0.00 C ATOM 284 CD2 LEU A 20 4.285 -9.948 0.307 1.00 0.00 C ATOM 0 H LEU A 20 1.633 -8.176 4.121 1.00 0.00 H new ATOM 0 HA LEU A 20 1.521 -10.573 2.648 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.673 -8.066 2.395 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.068 -9.108 2.598 1.00 0.00 H new ATOM 0 HG LEU A 20 2.247 -10.356 0.751 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.294 -8.692 -1.054 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.356 -8.125 0.348 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.998 -7.502 0.066 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.197 -10.239 -0.740 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.994 -9.125 0.396 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.640 -10.797 0.891 1.00 0.00 H new ATOM 296 N LYS A 21 3.630 -10.473 5.145 1.00 0.00 N ATOM 297 CA LYS A 21 4.517 -11.281 5.969 1.00 0.00 C ATOM 298 C LYS A 21 3.702 -12.255 6.806 1.00 0.00 C ATOM 299 O LYS A 21 4.127 -13.381 7.059 1.00 0.00 O ATOM 300 CB LYS A 21 5.381 -10.394 6.871 1.00 0.00 C ATOM 301 CG LYS A 21 4.576 -9.490 7.789 1.00 0.00 C ATOM 302 CD LYS A 21 4.454 -10.079 9.185 1.00 0.00 C ATOM 303 CE LYS A 21 4.069 -9.019 10.205 1.00 0.00 C ATOM 304 NZ LYS A 21 5.076 -7.923 10.276 1.00 0.00 N ATOM 0 H LYS A 21 3.417 -9.553 5.530 1.00 0.00 H new ATOM 0 HA LYS A 21 5.181 -11.845 5.314 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.029 -11.028 7.476 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.030 -9.779 6.247 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.052 -8.511 7.846 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.582 -9.337 7.370 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.706 -10.872 9.183 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.401 -10.535 9.473 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.096 -8.602 9.945 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.966 -9.481 11.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.869 -7.314 11.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.027 -8.331 10.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.036 -7.358 9.404 1.00 0.00 H new ATOM 318 N GLN A 22 2.514 -11.817 7.218 1.00 0.00 N ATOM 319 CA GLN A 22 1.626 -12.660 8.009 1.00 0.00 C ATOM 320 C GLN A 22 0.982 -13.722 7.122 1.00 0.00 C ATOM 321 O GLN A 22 0.657 -14.817 7.580 1.00 0.00 O ATOM 322 CB GLN A 22 0.545 -11.814 8.687 1.00 0.00 C ATOM 323 CG GLN A 22 0.827 -11.529 10.153 1.00 0.00 C ATOM 324 CD GLN A 22 -0.152 -10.539 10.753 1.00 0.00 C ATOM 325 OE1 GLN A 22 -0.814 -10.941 11.833 1.00 0.00 O flip ATOM 326 NE2 GLN A 22 -0.312 -9.426 10.253 1.00 0.00 N flip ATOM 0 H GLN A 22 2.147 -10.887 7.017 1.00 0.00 H new ATOM 0 HA GLN A 22 2.215 -13.154 8.782 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.448 -10.868 8.154 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.413 -12.328 8.603 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.785 -12.462 10.715 1.00 0.00 H new ATOM 0 HG3 GLN A 22 1.840 -11.140 10.255 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.218 -9.159 9.423 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.974 -8.771 10.668 1.00 0.00 H new ATOM 335 N TYR A 23 0.808 -13.386 5.846 1.00 0.00 N ATOM 336 CA TYR A 23 0.212 -14.304 4.883 1.00 0.00 C ATOM 337 C TYR A 23 1.251 -15.289 4.364 1.00 0.00 C ATOM 338 O TYR A 23 0.988 -16.486 4.252 1.00 0.00 O ATOM 339 CB TYR A 23 -0.387 -13.527 3.709 1.00 0.00 C ATOM 340 CG TYR A 23 -1.843 -13.182 3.889 1.00 0.00 C ATOM 341 CD1 TYR A 23 -2.808 -14.176 3.943 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.253 -11.861 3.997 1.00 0.00 C ATOM 343 CE1 TYR A 23 -4.143 -13.865 4.101 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.585 -11.540 4.158 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.528 -12.545 4.209 1.00 0.00 C ATOM 346 OH TYR A 23 -5.858 -12.229 4.367 1.00 0.00 O ATOM 0 H TYR A 23 1.073 -12.482 5.456 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.578 -14.859 5.389 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.180 -12.607 3.567 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.272 -14.116 2.799 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.510 -15.211 3.860 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.518 -11.071 3.954 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.883 -14.651 4.140 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.888 -10.507 4.244 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.958 -11.256 4.428 1.00 0.00 H new ATOM 356 N GLY A 24 2.434 -14.774 4.047 1.00 0.00 N ATOM 357 CA GLY A 24 3.498 -15.618 3.543 1.00 0.00 C ATOM 358 C GLY A 24 3.794 -15.384 2.071 1.00 0.00 C ATOM 359 O GLY A 24 4.713 -15.992 1.520 1.00 0.00 O ATOM 0 H GLY A 24 2.674 -13.786 4.131 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.403 -15.438 4.123 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.227 -16.663 3.692 1.00 0.00 H new ATOM 363 N ILE A 25 3.020 -14.509 1.425 1.00 0.00 N ATOM 364 CA ILE A 25 3.229 -14.218 0.000 1.00 0.00 C ATOM 365 C ILE A 25 4.706 -13.930 -0.285 1.00 0.00 C ATOM 366 O ILE A 25 5.507 -13.806 0.642 1.00 0.00 O ATOM 367 CB ILE A 25 2.367 -13.032 -0.515 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.284 -12.630 0.496 1.00 0.00 C ATOM 369 CG2 ILE A 25 1.726 -13.400 -1.847 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.358 -11.543 -0.009 1.00 0.00 C ATOM 0 H ILE A 25 2.252 -13.994 1.856 1.00 0.00 H new ATOM 0 HA ILE A 25 2.912 -15.112 -0.537 1.00 0.00 H new ATOM 0 HB ILE A 25 3.027 -12.175 -0.648 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.693 -13.509 0.752 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.764 -12.290 1.414 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.123 -12.565 -2.204 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.505 -13.623 -2.576 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.091 -14.276 -1.715 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.381 -11.310 0.757 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.938 -10.649 -0.238 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.150 -11.887 -0.910 1.00 0.00 H new ATOM 382 N GLY A 26 5.067 -13.836 -1.565 1.00 0.00 N ATOM 383 CA GLY A 26 6.450 -13.580 -1.925 1.00 0.00 C ATOM 384 C GLY A 26 6.904 -12.180 -1.565 1.00 0.00 C ATOM 385 O GLY A 26 6.127 -11.229 -1.637 1.00 0.00 O ATOM 0 H GLY A 26 4.428 -13.932 -2.354 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.091 -14.305 -1.423 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.575 -13.733 -2.997 1.00 0.00 H new ATOM 389 N ASP A 27 8.173 -12.054 -1.184 1.00 0.00 N ATOM 390 CA ASP A 27 8.737 -10.761 -0.820 1.00 0.00 C ATOM 391 C ASP A 27 8.628 -9.778 -1.983 1.00 0.00 C ATOM 392 O ASP A 27 8.639 -8.563 -1.790 1.00 0.00 O ATOM 393 CB ASP A 27 10.199 -10.915 -0.399 1.00 0.00 C ATOM 394 CG ASP A 27 11.069 -11.461 -1.516 1.00 0.00 C ATOM 395 OD1 ASP A 27 11.176 -10.792 -2.565 1.00 0.00 O ATOM 396 OD2 ASP A 27 11.642 -12.556 -1.341 1.00 0.00 O ATOM 0 H ASP A 27 8.829 -12.833 -1.120 1.00 0.00 H new ATOM 0 HA ASP A 27 8.168 -10.367 0.022 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.586 -9.947 -0.081 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.258 -11.581 0.462 1.00 0.00 H new ATOM 401 N TYR A 28 8.515 -10.318 -3.192 1.00 0.00 N ATOM 402 CA TYR A 28 8.391 -9.500 -4.393 1.00 0.00 C ATOM 403 C TYR A 28 7.333 -8.419 -4.211 1.00 0.00 C ATOM 404 O TYR A 28 7.524 -7.265 -4.589 1.00 0.00 O ATOM 405 CB TYR A 28 7.991 -10.381 -5.580 1.00 0.00 C ATOM 406 CG TYR A 28 8.608 -9.937 -6.886 1.00 0.00 C ATOM 407 CD1 TYR A 28 8.937 -8.605 -7.092 1.00 0.00 C ATOM 408 CD2 TYR A 28 8.859 -10.842 -7.907 1.00 0.00 C ATOM 409 CE1 TYR A 28 9.498 -8.185 -8.276 1.00 0.00 C ATOM 410 CE2 TYR A 28 9.423 -10.429 -9.100 1.00 0.00 C ATOM 411 CZ TYR A 28 9.740 -9.098 -9.280 1.00 0.00 C ATOM 412 OH TYR A 28 10.301 -8.681 -10.465 1.00 0.00 O ATOM 0 H TYR A 28 8.507 -11.323 -3.366 1.00 0.00 H new ATOM 0 HA TYR A 28 9.355 -9.027 -4.579 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.288 -11.410 -5.377 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.905 -10.376 -5.678 1.00 0.00 H new ATOM 0 HD1 TYR A 28 8.749 -7.885 -6.309 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.610 -11.884 -7.768 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.748 -7.144 -8.418 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.614 -11.144 -9.886 1.00 0.00 H new ATOM 0 HH TYR A 28 10.406 -9.449 -11.065 1.00 0.00 H new ATOM 422 N TYR A 29 6.205 -8.832 -3.661 1.00 0.00 N ATOM 423 CA TYR A 29 5.061 -7.948 -3.449 1.00 0.00 C ATOM 424 C TYR A 29 5.273 -6.967 -2.301 1.00 0.00 C ATOM 425 O TYR A 29 5.145 -5.763 -2.483 1.00 0.00 O ATOM 426 CB TYR A 29 3.819 -8.807 -3.237 1.00 0.00 C ATOM 427 CG TYR A 29 3.747 -9.928 -4.251 1.00 0.00 C ATOM 428 CD1 TYR A 29 4.281 -9.757 -5.527 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.180 -11.156 -3.935 1.00 0.00 C ATOM 430 CE1 TYR A 29 4.247 -10.779 -6.456 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.140 -12.181 -4.863 1.00 0.00 C ATOM 432 CZ TYR A 29 3.675 -11.987 -6.119 1.00 0.00 C ATOM 433 OH TYR A 29 3.640 -13.007 -7.042 1.00 0.00 O ATOM 0 H TYR A 29 6.051 -9.790 -3.347 1.00 0.00 H new ATOM 0 HA TYR A 29 4.934 -7.325 -4.335 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.830 -9.224 -2.230 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.927 -8.186 -3.314 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.728 -8.811 -5.794 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.764 -11.313 -2.951 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.666 -10.632 -7.440 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.692 -13.129 -4.605 1.00 0.00 H new ATOM 0 HH TYR A 29 3.205 -13.791 -6.647 1.00 0.00 H new ATOM 443 N ILE A 30 5.627 -7.452 -1.123 1.00 0.00 N ATOM 444 CA ILE A 30 5.876 -6.540 -0.009 1.00 0.00 C ATOM 445 C ILE A 30 6.823 -5.435 -0.483 1.00 0.00 C ATOM 446 O ILE A 30 6.773 -4.295 -0.014 1.00 0.00 O ATOM 447 CB ILE A 30 6.473 -7.282 1.201 1.00 0.00 C ATOM 448 CG1 ILE A 30 6.714 -6.330 2.378 1.00 0.00 C ATOM 449 CG2 ILE A 30 7.746 -7.989 0.793 1.00 0.00 C ATOM 450 CD1 ILE A 30 7.887 -5.393 2.194 1.00 0.00 C ATOM 0 H ILE A 30 5.747 -8.443 -0.911 1.00 0.00 H new ATOM 0 HA ILE A 30 4.930 -6.106 0.315 1.00 0.00 H new ATOM 0 HB ILE A 30 5.755 -8.029 1.539 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.814 -5.738 2.541 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.874 -6.920 3.280 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.163 -8.512 1.653 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.526 -8.707 0.003 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.467 -7.258 0.428 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.985 -4.756 3.073 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.800 -5.974 2.064 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.723 -4.773 1.313 1.00 0.00 H new ATOM 462 N LYS A 31 7.668 -5.794 -1.452 1.00 0.00 N ATOM 463 CA LYS A 31 8.621 -4.867 -2.044 1.00 0.00 C ATOM 464 C LYS A 31 7.973 -4.050 -3.156 1.00 0.00 C ATOM 465 O LYS A 31 8.082 -2.823 -3.179 1.00 0.00 O ATOM 466 CB LYS A 31 9.804 -5.639 -2.615 1.00 0.00 C ATOM 467 CG LYS A 31 10.694 -6.269 -1.555 1.00 0.00 C ATOM 468 CD LYS A 31 11.456 -5.216 -0.765 1.00 0.00 C ATOM 469 CE LYS A 31 10.979 -5.146 0.677 1.00 0.00 C ATOM 470 NZ LYS A 31 12.039 -4.632 1.588 1.00 0.00 N ATOM 0 H LYS A 31 7.707 -6.735 -1.844 1.00 0.00 H new ATOM 0 HA LYS A 31 8.961 -4.187 -1.263 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.431 -6.422 -3.275 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.404 -4.966 -3.227 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.085 -6.865 -0.875 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.400 -6.950 -2.030 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.522 -5.445 -0.786 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.330 -4.242 -1.239 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.103 -4.500 0.739 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.668 -6.138 1.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.674 -4.599 2.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.866 -5.262 1.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.318 -3.675 1.291 1.00 0.00 H new ATOM 484 N LEU A 32 7.295 -4.734 -4.079 1.00 0.00 N ATOM 485 CA LEU A 32 6.629 -4.062 -5.189 1.00 0.00 C ATOM 486 C LEU A 32 5.710 -2.945 -4.667 1.00 0.00 C ATOM 487 O LEU A 32 5.343 -2.029 -5.403 1.00 0.00 O ATOM 488 CB LEU A 32 5.885 -5.102 -6.064 1.00 0.00 C ATOM 489 CG LEU A 32 4.365 -5.098 -5.982 1.00 0.00 C ATOM 490 CD1 LEU A 32 3.956 -5.098 -4.535 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.786 -3.902 -6.720 1.00 0.00 C ATOM 0 H LEU A 32 7.194 -5.749 -4.078 1.00 0.00 H new ATOM 0 HA LEU A 32 7.369 -3.579 -5.827 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.171 -4.940 -7.103 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.239 -6.095 -5.788 1.00 0.00 H new ATOM 0 HG LEU A 32 3.971 -5.992 -6.464 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.868 -5.095 -4.464 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.349 -5.989 -4.046 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.354 -4.210 -4.044 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.699 -3.921 -6.647 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.163 -2.982 -6.274 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.080 -3.944 -7.769 1.00 0.00 H new ATOM 503 N ILE A 33 5.370 -3.025 -3.375 1.00 0.00 N ATOM 504 CA ILE A 33 4.526 -2.036 -2.719 1.00 0.00 C ATOM 505 C ILE A 33 5.333 -0.779 -2.407 1.00 0.00 C ATOM 506 O ILE A 33 4.979 0.321 -2.830 1.00 0.00 O ATOM 507 CB ILE A 33 3.934 -2.615 -1.409 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.795 -3.586 -1.737 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.455 -1.506 -0.477 1.00 0.00 C ATOM 510 CD1 ILE A 33 1.984 -4.026 -0.534 1.00 0.00 C ATOM 0 H ILE A 33 5.675 -3.780 -2.760 1.00 0.00 H new ATOM 0 HA ILE A 33 3.709 -1.778 -3.393 1.00 0.00 H new ATOM 0 HB ILE A 33 4.721 -3.159 -0.886 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.127 -3.114 -2.458 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.214 -4.469 -2.221 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.046 -1.946 0.432 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.294 -0.859 -0.221 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.683 -0.920 -0.976 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.200 -4.711 -0.855 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.636 -4.529 0.180 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.533 -3.154 -0.061 1.00 0.00 H new ATOM 522 N ASN A 34 6.418 -0.954 -1.659 1.00 0.00 N ATOM 523 CA ASN A 34 7.280 0.162 -1.281 1.00 0.00 C ATOM 524 C ASN A 34 7.701 0.985 -2.500 1.00 0.00 C ATOM 525 O ASN A 34 8.052 2.158 -2.373 1.00 0.00 O ATOM 526 CB ASN A 34 8.520 -0.353 -0.550 1.00 0.00 C ATOM 527 CG ASN A 34 8.927 0.545 0.602 1.00 0.00 C ATOM 528 OD1 ASN A 34 8.654 1.745 0.594 1.00 0.00 O ATOM 529 ND2 ASN A 34 9.584 -0.033 1.599 1.00 0.00 N ATOM 0 H ASN A 34 6.722 -1.860 -1.302 1.00 0.00 H new ATOM 0 HA ASN A 34 6.709 0.810 -0.616 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.325 -1.357 -0.173 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.347 -0.432 -1.255 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.884 0.521 2.401 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.789 -1.032 1.564 1.00 0.00 H new ATOM 536 N ASN A 35 7.671 0.365 -3.677 1.00 0.00 N ATOM 537 CA ASN A 35 8.057 1.047 -4.909 1.00 0.00 C ATOM 538 C ASN A 35 6.991 2.048 -5.349 1.00 0.00 C ATOM 539 O ASN A 35 7.272 2.970 -6.115 1.00 0.00 O ATOM 540 CB ASN A 35 8.303 0.028 -6.023 1.00 0.00 C ATOM 541 CG ASN A 35 9.750 -0.424 -6.085 1.00 0.00 C ATOM 542 OD1 ASN A 35 10.134 -1.404 -5.446 1.00 0.00 O ATOM 543 ND2 ASN A 35 10.559 0.291 -6.857 1.00 0.00 N ATOM 0 H ASN A 35 7.384 -0.606 -3.803 1.00 0.00 H new ATOM 0 HA ASN A 35 8.978 1.596 -4.711 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.661 -0.839 -5.867 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.021 0.465 -6.981 1.00 0.00 H new ATOM 0 HD21 ASN A 35 11.543 0.036 -6.939 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.197 1.096 -7.368 1.00 0.00 H new ATOM 550 N ALA A 36 5.765 1.858 -4.869 1.00 0.00 N ATOM 551 CA ALA A 36 4.658 2.740 -5.222 1.00 0.00 C ATOM 552 C ALA A 36 4.980 4.202 -4.924 1.00 0.00 C ATOM 553 O ALA A 36 5.851 4.506 -4.108 1.00 0.00 O ATOM 554 CB ALA A 36 3.400 2.323 -4.480 1.00 0.00 C ATOM 0 H ALA A 36 5.514 1.100 -4.234 1.00 0.00 H new ATOM 0 HA ALA A 36 4.494 2.649 -6.296 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.580 2.988 -4.751 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.141 1.299 -4.750 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.575 2.382 -3.406 1.00 0.00 H new ATOM 560 N LYS A 37 4.259 5.102 -5.586 1.00 0.00 N ATOM 561 CA LYS A 37 4.449 6.537 -5.394 1.00 0.00 C ATOM 562 C LYS A 37 3.273 7.134 -4.625 1.00 0.00 C ATOM 563 O LYS A 37 3.425 8.099 -3.884 1.00 0.00 O ATOM 564 CB LYS A 37 4.612 7.242 -6.742 1.00 0.00 C ATOM 565 CG LYS A 37 3.363 7.219 -7.610 1.00 0.00 C ATOM 566 CD LYS A 37 3.278 5.939 -8.429 1.00 0.00 C ATOM 567 CE LYS A 37 1.911 5.284 -8.306 1.00 0.00 C ATOM 568 NZ LYS A 37 0.921 5.880 -9.245 1.00 0.00 N ATOM 0 H LYS A 37 3.535 4.862 -6.263 1.00 0.00 H new ATOM 0 HA LYS A 37 5.358 6.687 -4.811 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.900 8.278 -6.565 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.430 6.773 -7.289 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.478 7.308 -6.979 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.367 8.080 -8.278 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.482 6.162 -9.476 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.047 5.242 -8.096 1.00 0.00 H new ATOM 0 HE2 LYS A 37 2.001 4.216 -8.504 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.549 5.389 -7.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.003 5.405 -9.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.815 6.894 -9.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.253 5.758 -10.223 1.00 0.00 H new ATOM 582 N THR A 38 2.101 6.532 -4.800 1.00 0.00 N ATOM 583 CA THR A 38 0.893 6.981 -4.119 1.00 0.00 C ATOM 584 C THR A 38 0.576 6.037 -2.961 1.00 0.00 C ATOM 585 O THR A 38 1.481 5.409 -2.411 1.00 0.00 O ATOM 586 CB THR A 38 -0.279 7.037 -5.105 1.00 0.00 C ATOM 587 OG1 THR A 38 -0.730 5.733 -5.422 1.00 0.00 O ATOM 588 CG2 THR A 38 0.066 7.733 -6.403 1.00 0.00 C ATOM 0 H THR A 38 1.963 5.727 -5.411 1.00 0.00 H new ATOM 0 HA THR A 38 1.055 7.983 -3.722 1.00 0.00 H new ATOM 0 HB THR A 38 -1.056 7.610 -4.599 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.479 5.790 -6.051 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.807 7.738 -7.056 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.371 8.759 -6.196 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.883 7.204 -6.894 1.00 0.00 H new ATOM 596 N VAL A 39 -0.698 5.924 -2.589 1.00 0.00 N ATOM 597 CA VAL A 39 -1.072 5.037 -1.497 1.00 0.00 C ATOM 598 C VAL A 39 -2.308 4.200 -1.821 1.00 0.00 C ATOM 599 O VAL A 39 -2.341 3.001 -1.546 1.00 0.00 O ATOM 600 CB VAL A 39 -1.286 5.799 -0.181 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.724 6.241 -0.007 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.860 4.916 0.968 1.00 0.00 C ATOM 0 H VAL A 39 -1.474 6.427 -3.020 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.229 4.358 -1.369 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.680 6.705 -0.202 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.829 6.776 0.937 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.005 6.899 -0.830 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.375 5.367 -0.003 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.007 5.447 1.909 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.458 4.005 0.968 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.193 4.659 0.858 1.00 0.00 H new ATOM 612 N GLU A 40 -3.326 4.835 -2.395 1.00 0.00 N ATOM 613 CA GLU A 40 -4.564 4.135 -2.738 1.00 0.00 C ATOM 614 C GLU A 40 -4.272 2.823 -3.460 1.00 0.00 C ATOM 615 O GLU A 40 -4.903 1.801 -3.189 1.00 0.00 O ATOM 616 CB GLU A 40 -5.453 5.022 -3.604 1.00 0.00 C ATOM 617 CG GLU A 40 -6.943 4.809 -3.366 1.00 0.00 C ATOM 618 CD GLU A 40 -7.711 4.547 -4.647 1.00 0.00 C ATOM 619 OE1 GLU A 40 -7.174 3.839 -5.525 1.00 0.00 O ATOM 620 OE2 GLU A 40 -8.841 5.046 -4.767 1.00 0.00 O ATOM 0 H GLU A 40 -3.321 5.827 -2.632 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.087 3.905 -1.810 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.208 6.066 -3.411 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.230 4.831 -4.654 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.081 3.968 -2.686 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.357 5.689 -2.873 1.00 0.00 H new ATOM 627 N GLY A 41 -3.307 2.856 -4.370 1.00 0.00 N ATOM 628 CA GLY A 41 -2.944 1.660 -5.104 1.00 0.00 C ATOM 629 C GLY A 41 -2.080 0.726 -4.280 1.00 0.00 C ATOM 630 O GLY A 41 -2.049 -0.477 -4.521 1.00 0.00 O ATOM 0 H GLY A 41 -2.770 3.689 -4.613 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.849 1.137 -5.414 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.410 1.940 -6.012 1.00 0.00 H new ATOM 634 N VAL A 42 -1.371 1.287 -3.306 1.00 0.00 N ATOM 635 CA VAL A 42 -0.494 0.505 -2.442 1.00 0.00 C ATOM 636 C VAL A 42 -1.269 -0.521 -1.622 1.00 0.00 C ATOM 637 O VAL A 42 -0.977 -1.716 -1.663 1.00 0.00 O ATOM 638 CB VAL A 42 0.288 1.412 -1.486 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.277 0.588 -0.691 1.00 0.00 C ATOM 640 CG2 VAL A 42 0.996 2.509 -2.259 1.00 0.00 C ATOM 0 H VAL A 42 -1.387 2.285 -3.095 1.00 0.00 H new ATOM 0 HA VAL A 42 0.198 -0.021 -3.100 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.408 1.884 -0.792 1.00 0.00 H new ATOM 0 HG11 VAL A 42 1.830 1.238 -0.013 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.742 -0.166 -0.114 1.00 0.00 H new ATOM 0 HG13 VAL A 42 1.973 0.098 -1.372 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.547 3.145 -1.566 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.690 2.063 -2.972 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.261 3.109 -2.795 1.00 0.00 H new ATOM 650 N GLU A 43 -2.249 -0.048 -0.868 1.00 0.00 N ATOM 651 CA GLU A 43 -3.059 -0.931 -0.032 1.00 0.00 C ATOM 652 C GLU A 43 -3.792 -1.953 -0.889 1.00 0.00 C ATOM 653 O GLU A 43 -3.821 -3.142 -0.571 1.00 0.00 O ATOM 654 CB GLU A 43 -4.063 -0.119 0.786 1.00 0.00 C ATOM 655 CG GLU A 43 -4.572 1.114 0.061 1.00 0.00 C ATOM 656 CD GLU A 43 -5.832 1.684 0.684 1.00 0.00 C ATOM 657 OE1 GLU A 43 -5.714 2.518 1.606 1.00 0.00 O ATOM 658 OE2 GLU A 43 -6.937 1.295 0.250 1.00 0.00 O ATOM 0 H GLU A 43 -2.505 0.938 -0.815 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.394 -1.459 0.651 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.910 -0.755 1.044 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.596 0.186 1.722 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.794 1.878 0.062 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.769 0.862 -0.981 1.00 0.00 H new ATOM 665 N SER A 44 -4.372 -1.482 -1.985 1.00 0.00 N ATOM 666 CA SER A 44 -5.096 -2.352 -2.899 1.00 0.00 C ATOM 667 C SER A 44 -4.120 -3.229 -3.681 1.00 0.00 C ATOM 668 O SER A 44 -4.486 -4.294 -4.174 1.00 0.00 O ATOM 669 CB SER A 44 -5.948 -1.515 -3.855 1.00 0.00 C ATOM 670 OG SER A 44 -5.235 -1.200 -5.040 1.00 0.00 O ATOM 0 H SER A 44 -4.354 -0.500 -2.262 1.00 0.00 H new ATOM 0 HA SER A 44 -5.755 -3.001 -2.321 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.856 -2.061 -4.109 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.258 -0.595 -3.359 1.00 0.00 H new ATOM 0 HG SER A 44 -5.805 -0.666 -5.632 1.00 0.00 H new ATOM 676 N LEU A 45 -2.877 -2.768 -3.783 1.00 0.00 N ATOM 677 CA LEU A 45 -1.839 -3.503 -4.500 1.00 0.00 C ATOM 678 C LEU A 45 -1.657 -4.899 -3.910 1.00 0.00 C ATOM 679 O LEU A 45 -1.832 -5.899 -4.602 1.00 0.00 O ATOM 680 CB LEU A 45 -0.514 -2.729 -4.443 1.00 0.00 C ATOM 681 CG LEU A 45 -0.101 -1.978 -5.723 1.00 0.00 C ATOM 682 CD1 LEU A 45 1.139 -2.604 -6.334 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.230 -1.893 -6.745 1.00 0.00 C ATOM 0 H LEU A 45 -2.563 -1.886 -3.377 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.147 -3.609 -5.540 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.575 -2.007 -3.629 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.280 -3.431 -4.188 1.00 0.00 H new ATOM 0 HG LEU A 45 0.131 -0.954 -5.430 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.414 -2.059 -7.237 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.960 -2.559 -5.618 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.935 -3.645 -6.586 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.883 -1.354 -7.626 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.537 -2.899 -7.032 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.078 -1.366 -6.308 1.00 0.00 H new ATOM 694 N LYS A 46 -1.311 -4.960 -2.628 1.00 0.00 N ATOM 695 CA LYS A 46 -1.114 -6.237 -1.952 1.00 0.00 C ATOM 696 C LYS A 46 -2.448 -6.972 -1.798 1.00 0.00 C ATOM 697 O LYS A 46 -2.553 -8.159 -2.089 1.00 0.00 O ATOM 698 CB LYS A 46 -0.434 -6.015 -0.587 1.00 0.00 C ATOM 699 CG LYS A 46 -0.937 -6.916 0.535 1.00 0.00 C ATOM 700 CD LYS A 46 -2.178 -6.337 1.197 1.00 0.00 C ATOM 701 CE LYS A 46 -2.492 -7.031 2.509 1.00 0.00 C ATOM 702 NZ LYS A 46 -3.103 -6.097 3.496 1.00 0.00 N ATOM 0 H LYS A 46 -1.162 -4.142 -2.038 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.459 -6.863 -2.558 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.639 -6.168 -0.703 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.577 -4.976 -0.291 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.163 -7.905 0.136 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.152 -7.045 1.280 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.031 -5.272 1.375 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.029 -6.433 0.522 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.172 -7.863 2.327 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.577 -7.453 2.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.421 -5.899 4.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.359 -5.208 3.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.957 -6.531 3.902 1.00 0.00 H new ATOM 716 N ASN A 47 -3.469 -6.266 -1.340 1.00 0.00 N ATOM 717 CA ASN A 47 -4.778 -6.883 -1.158 1.00 0.00 C ATOM 718 C ASN A 47 -5.281 -7.465 -2.474 1.00 0.00 C ATOM 719 O ASN A 47 -6.026 -8.445 -2.487 1.00 0.00 O ATOM 720 CB ASN A 47 -5.781 -5.869 -0.608 1.00 0.00 C ATOM 721 CG ASN A 47 -7.118 -6.501 -0.272 1.00 0.00 C ATOM 722 OD1 ASN A 47 -7.862 -6.916 -1.161 1.00 0.00 O ATOM 723 ND2 ASN A 47 -7.429 -6.578 1.016 1.00 0.00 N ATOM 0 H ASN A 47 -3.422 -5.278 -1.090 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.676 -7.693 -0.436 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.368 -5.402 0.286 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.931 -5.076 -1.341 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -8.315 -6.994 1.303 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.782 -6.221 1.719 1.00 0.00 H new ATOM 730 N GLU A 48 -4.851 -6.869 -3.580 1.00 0.00 N ATOM 731 CA GLU A 48 -5.242 -7.347 -4.901 1.00 0.00 C ATOM 732 C GLU A 48 -4.440 -8.592 -5.252 1.00 0.00 C ATOM 733 O GLU A 48 -4.967 -9.544 -5.829 1.00 0.00 O ATOM 734 CB GLU A 48 -5.023 -6.262 -5.958 1.00 0.00 C ATOM 735 CG GLU A 48 -5.361 -6.709 -7.371 1.00 0.00 C ATOM 736 CD GLU A 48 -6.645 -6.090 -7.888 1.00 0.00 C ATOM 737 OE1 GLU A 48 -7.723 -6.425 -7.353 1.00 0.00 O ATOM 738 OE2 GLU A 48 -6.573 -5.272 -8.829 1.00 0.00 O ATOM 0 H GLU A 48 -4.234 -6.057 -3.589 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.303 -7.594 -4.884 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.631 -5.393 -5.706 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.982 -5.942 -5.927 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.540 -6.444 -8.038 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.451 -7.795 -7.393 1.00 0.00 H new ATOM 745 N ILE A 49 -3.167 -8.584 -4.871 1.00 0.00 N ATOM 746 CA ILE A 49 -2.294 -9.725 -5.117 1.00 0.00 C ATOM 747 C ILE A 49 -2.808 -10.936 -4.353 1.00 0.00 C ATOM 748 O ILE A 49 -2.633 -12.081 -4.772 1.00 0.00 O ATOM 749 CB ILE A 49 -0.826 -9.427 -4.706 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.641 -9.475 -3.181 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.386 -8.078 -5.254 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.741 -9.879 -2.752 1.00 0.00 C ATOM 0 H ILE A 49 -2.718 -7.803 -4.392 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.303 -9.929 -6.188 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.197 -10.206 -5.137 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.868 -8.493 -2.765 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.362 -10.175 -2.758 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.645 -7.884 -4.958 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.455 -8.087 -6.342 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.032 -7.295 -4.856 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.795 -9.890 -1.663 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.965 -10.874 -3.137 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.467 -9.166 -3.144 1.00 0.00 H new ATOM 764 N LEU A 50 -3.448 -10.656 -3.225 1.00 0.00 N ATOM 765 CA LEU A 50 -4.005 -11.689 -2.373 1.00 0.00 C ATOM 766 C LEU A 50 -5.339 -12.169 -2.925 1.00 0.00 C ATOM 767 O LEU A 50 -5.685 -13.344 -2.808 1.00 0.00 O ATOM 768 CB LEU A 50 -4.173 -11.143 -0.956 1.00 0.00 C ATOM 769 CG LEU A 50 -2.860 -10.862 -0.224 1.00 0.00 C ATOM 770 CD1 LEU A 50 -2.954 -9.567 0.563 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.496 -12.025 0.687 1.00 0.00 C ATOM 0 H LEU A 50 -3.593 -9.708 -2.879 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.325 -12.540 -2.347 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.753 -10.221 -1.002 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.754 -11.857 -0.372 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.069 -10.751 -0.966 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.010 -9.384 1.077 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.162 -8.742 -0.118 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.757 -9.644 1.296 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.559 -11.807 1.199 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.286 -12.172 1.423 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.382 -12.931 0.092 1.00 0.00 H new ATOM 783 N LYS A 51 -6.077 -11.255 -3.547 1.00 0.00 N ATOM 784 CA LYS A 51 -7.363 -11.597 -4.140 1.00 0.00 C ATOM 785 C LYS A 51 -7.185 -12.708 -5.169 1.00 0.00 C ATOM 786 O LYS A 51 -8.124 -13.442 -5.477 1.00 0.00 O ATOM 787 CB LYS A 51 -7.992 -10.366 -4.796 1.00 0.00 C ATOM 788 CG LYS A 51 -9.362 -10.633 -5.400 1.00 0.00 C ATOM 789 CD LYS A 51 -10.215 -9.375 -5.421 1.00 0.00 C ATOM 790 CE LYS A 51 -11.686 -9.704 -5.619 1.00 0.00 C ATOM 791 NZ LYS A 51 -12.434 -8.564 -6.216 1.00 0.00 N ATOM 0 H LYS A 51 -5.808 -10.277 -3.653 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.029 -11.948 -3.352 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.080 -9.573 -4.053 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.325 -9.999 -5.576 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.246 -11.012 -6.415 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.869 -11.409 -4.826 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.085 -8.830 -4.486 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.877 -8.718 -6.222 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.779 -10.577 -6.265 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -12.131 -9.968 -4.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.433 -8.828 -6.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.367 -7.738 -5.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.026 -8.328 -7.143 1.00 0.00 H new ATOM 805 N ALA A 52 -5.966 -12.826 -5.693 1.00 0.00 N ATOM 806 CA ALA A 52 -5.652 -13.847 -6.681 1.00 0.00 C ATOM 807 C ALA A 52 -4.273 -14.447 -6.432 1.00 0.00 C ATOM 808 O ALA A 52 -3.370 -14.321 -7.261 1.00 0.00 O ATOM 809 CB ALA A 52 -5.737 -13.265 -8.084 1.00 0.00 C ATOM 0 H ALA A 52 -5.181 -12.224 -5.447 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.386 -14.648 -6.588 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.500 -14.039 -8.814 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.746 -12.894 -8.263 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.026 -12.445 -8.181 1.00 0.00 H new