USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 370 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 33 GLN : amide:sc= -0.518 K(o=-26,f=-24) USER MOD Set 1.2: A 49 ASN : amide:sc= -12.1! C(o=-26!,f=-29!) USER MOD Set 1.3: A 51 ASN : amide:sc= -14.3! C(o=-26!,f=-31!) USER MOD Set 1.4: A 52 SER OG : rot 44:sc= 0.887 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 168:sc= -1.36 (180deg=-1.45) USER MOD Single : A 12 ASN : amide:sc= -1.15 X(o=-1.1,f=-1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0747 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00265 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= -1.06 (180deg=-1.85) USER MOD Single : A 29 LYS NZ :NH3+ 159:sc= -0.0475 (180deg=-0.403) USER MOD Single : A 30 GLN : amide:sc= -0.39 X(o=-0.39,f=-0.002) USER MOD Single : A 34 ASN : amide:sc= -3.65! K(o=-3.7!,f=0.35) USER MOD Single : A 48 TYR OH : rot 150:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.935 -0.561 4.760 1.00 0.00 N ATOM 55 CA TRP A 4 1.553 -0.546 4.204 1.00 0.00 C ATOM 56 C TRP A 4 1.506 0.411 3.013 1.00 0.00 C ATOM 57 O TRP A 4 2.399 1.213 2.819 1.00 0.00 O ATOM 58 CB TRP A 4 0.570 -0.088 5.282 1.00 0.00 C ATOM 59 CG TRP A 4 0.591 -1.064 6.414 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.580 -1.160 7.332 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.391 -2.083 6.761 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.268 -2.168 8.227 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.064 -2.769 7.921 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.627 -2.479 6.193 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.677 -3.810 8.497 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.375 -3.527 6.770 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.900 -4.190 7.919 1.00 0.00 C ATOM 0 HA TRP A 4 1.275 -1.548 3.877 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.840 0.906 5.638 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.435 -0.016 4.867 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.470 -0.548 7.362 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.856 -2.434 9.017 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.999 -1.976 5.313 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.311 -4.316 9.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.316 -3.822 6.329 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.477 -4.992 8.356 1.00 0.00 H new ATOM 78 N VAL A 5 0.482 0.323 2.204 1.00 0.00 N ATOM 79 CA VAL A 5 0.381 1.216 1.008 1.00 0.00 C ATOM 80 C VAL A 5 -1.057 1.718 0.853 1.00 0.00 C ATOM 81 O VAL A 5 -1.987 1.144 1.386 1.00 0.00 O ATOM 82 CB VAL A 5 0.789 0.422 -0.231 1.00 0.00 C ATOM 83 CG1 VAL A 5 0.720 1.320 -1.464 1.00 0.00 C ATOM 84 CG2 VAL A 5 2.220 -0.084 -0.055 1.00 0.00 C ATOM 0 H VAL A 5 -0.292 -0.331 2.320 1.00 0.00 H new ATOM 0 HA VAL A 5 1.040 2.076 1.131 1.00 0.00 H new ATOM 0 HB VAL A 5 0.111 -0.422 -0.360 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.012 0.750 -2.346 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.298 1.687 -1.590 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.397 2.165 -1.337 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.516 -0.652 -0.937 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.893 0.764 0.073 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.273 -0.726 0.824 1.00 0.00 H new ATOM 94 N SER A 6 -1.241 2.794 0.125 1.00 0.00 N ATOM 95 CA SER A 6 -2.611 3.366 -0.080 1.00 0.00 C ATOM 96 C SER A 6 -3.069 3.092 -1.531 1.00 0.00 C ATOM 97 O SER A 6 -2.237 2.958 -2.405 1.00 0.00 O ATOM 98 CB SER A 6 -2.538 4.878 0.160 1.00 0.00 C ATOM 99 OG SER A 6 -2.568 5.133 1.557 1.00 0.00 O ATOM 0 H SER A 6 -0.492 3.306 -0.341 1.00 0.00 H new ATOM 0 HA SER A 6 -3.322 2.909 0.609 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.625 5.283 -0.276 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.374 5.377 -0.330 1.00 0.00 H new ATOM 0 HG SER A 6 -2.520 6.099 1.714 1.00 0.00 H new ATOM 105 N PRO A 7 -4.372 3.024 -1.763 1.00 0.00 N ATOM 106 CA PRO A 7 -4.898 2.779 -3.124 1.00 0.00 C ATOM 107 C PRO A 7 -4.322 3.802 -4.116 1.00 0.00 C ATOM 108 O PRO A 7 -3.937 3.462 -5.217 1.00 0.00 O ATOM 109 CB PRO A 7 -6.434 2.928 -2.993 1.00 0.00 C ATOM 110 CG PRO A 7 -6.754 3.188 -1.491 1.00 0.00 C ATOM 111 CD PRO A 7 -5.414 3.178 -0.720 1.00 0.00 C ATOM 0 HA PRO A 7 -4.621 1.796 -3.505 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.793 3.752 -3.609 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.938 2.026 -3.342 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.260 4.145 -1.367 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.424 2.421 -1.104 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.276 4.101 -0.157 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.378 2.359 -0.002 1.00 0.00 H new ATOM 119 N LYS A 8 -4.271 5.051 -3.740 1.00 0.00 N ATOM 120 CA LYS A 8 -3.733 6.085 -4.671 1.00 0.00 C ATOM 121 C LYS A 8 -2.302 5.718 -5.077 1.00 0.00 C ATOM 122 O LYS A 8 -1.834 6.094 -6.133 1.00 0.00 O ATOM 123 CB LYS A 8 -3.740 7.453 -3.978 1.00 0.00 C ATOM 124 CG LYS A 8 -3.285 7.295 -2.524 1.00 0.00 C ATOM 125 CD LYS A 8 -2.891 8.661 -1.955 1.00 0.00 C ATOM 126 CE LYS A 8 -2.330 8.483 -0.542 1.00 0.00 C ATOM 127 NZ LYS A 8 -0.976 7.865 -0.618 1.00 0.00 N ATOM 0 H LYS A 8 -4.577 5.400 -2.832 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.358 6.130 -5.563 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.079 8.142 -4.504 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.741 7.884 -4.012 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.086 6.859 -1.927 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.439 6.610 -2.470 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.147 9.133 -2.596 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.758 9.321 -1.933 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.273 9.448 -0.038 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.996 7.854 0.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.513 7.929 0.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.065 6.866 -0.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.404 8.368 -1.326 1.00 0.00 H new ATOM 141 N GLU A 9 -1.605 4.984 -4.253 1.00 0.00 N ATOM 142 CA GLU A 9 -0.208 4.594 -4.603 1.00 0.00 C ATOM 143 C GLU A 9 -0.242 3.347 -5.491 1.00 0.00 C ATOM 144 O GLU A 9 0.648 3.114 -6.286 1.00 0.00 O ATOM 145 CB GLU A 9 0.572 4.287 -3.323 1.00 0.00 C ATOM 146 CG GLU A 9 0.790 5.580 -2.530 1.00 0.00 C ATOM 147 CD GLU A 9 1.897 6.407 -3.188 1.00 0.00 C ATOM 148 OE1 GLU A 9 3.027 5.950 -3.194 1.00 0.00 O ATOM 149 OE2 GLU A 9 1.594 7.486 -3.673 1.00 0.00 O ATOM 0 H GLU A 9 -1.941 4.638 -3.354 1.00 0.00 H new ATOM 0 HA GLU A 9 0.279 5.411 -5.136 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.025 3.565 -2.717 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.532 3.834 -3.570 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.135 6.156 -2.493 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.061 5.346 -1.501 1.00 0.00 H new ATOM 156 N LEU A 10 -1.267 2.548 -5.364 1.00 0.00 N ATOM 157 CA LEU A 10 -1.369 1.316 -6.200 1.00 0.00 C ATOM 158 C LEU A 10 -1.951 1.681 -7.568 1.00 0.00 C ATOM 159 O LEU A 10 -1.818 0.947 -8.527 1.00 0.00 O ATOM 160 CB LEU A 10 -2.299 0.312 -5.514 1.00 0.00 C ATOM 161 CG LEU A 10 -1.717 -0.114 -4.159 1.00 0.00 C ATOM 162 CD1 LEU A 10 -2.764 -0.932 -3.400 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.449 -0.965 -4.363 1.00 0.00 C ATOM 0 H LEU A 10 -2.040 2.695 -4.716 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.379 0.877 -6.323 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.284 0.757 -5.371 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.434 -0.562 -6.150 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.453 0.776 -3.588 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.358 -1.238 -2.436 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.655 -0.325 -3.242 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.026 -1.816 -3.981 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.048 -1.259 -3.393 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.698 -1.857 -4.938 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.298 -0.382 -4.902 1.00 0.00 H new ATOM 175 N ALA A 11 -2.609 2.805 -7.652 1.00 0.00 N ATOM 176 CA ALA A 11 -3.218 3.243 -8.942 1.00 0.00 C ATOM 177 C ALA A 11 -2.136 3.499 -10.008 1.00 0.00 C ATOM 178 O ALA A 11 -2.310 4.334 -10.872 1.00 0.00 O ATOM 179 CB ALA A 11 -4.017 4.530 -8.703 1.00 0.00 C ATOM 0 H ALA A 11 -2.753 3.447 -6.872 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.873 2.452 -9.307 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.466 4.859 -9.640 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.802 4.340 -7.971 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.351 5.307 -8.328 1.00 0.00 H new ATOM 185 N ASN A 12 -1.019 2.810 -9.961 1.00 0.00 N ATOM 186 CA ASN A 12 0.048 3.055 -10.984 1.00 0.00 C ATOM 187 C ASN A 12 0.807 1.761 -11.304 1.00 0.00 C ATOM 188 O ASN A 12 1.617 1.727 -12.209 1.00 0.00 O ATOM 189 CB ASN A 12 1.031 4.097 -10.446 1.00 0.00 C ATOM 190 CG ASN A 12 0.276 5.382 -10.100 1.00 0.00 C ATOM 191 OD1 ASN A 12 0.068 5.685 -8.941 1.00 0.00 O ATOM 192 ND2 ASN A 12 -0.148 6.155 -11.062 1.00 0.00 N ATOM 0 H ASN A 12 -0.802 2.096 -9.266 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.423 3.416 -11.898 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.538 3.711 -9.561 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.801 4.304 -11.190 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.654 7.013 -10.842 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.026 5.901 -12.034 1.00 0.00 H new ATOM 199 N LEU A 13 0.561 0.694 -10.591 1.00 0.00 N ATOM 200 CA LEU A 13 1.286 -0.575 -10.903 1.00 0.00 C ATOM 201 C LEU A 13 0.608 -1.230 -12.124 1.00 0.00 C ATOM 202 O LEU A 13 -0.586 -1.087 -12.285 1.00 0.00 O ATOM 203 CB LEU A 13 1.209 -1.523 -9.698 1.00 0.00 C ATOM 204 CG LEU A 13 1.515 -0.762 -8.401 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.756 -1.764 -7.266 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.768 0.103 -8.580 1.00 0.00 C ATOM 0 H LEU A 13 -0.101 0.644 -9.816 1.00 0.00 H new ATOM 0 HA LEU A 13 2.334 -0.368 -11.120 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.216 -1.969 -9.640 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.919 -2.341 -9.824 1.00 0.00 H new ATOM 0 HG LEU A 13 0.667 -0.122 -8.159 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.973 -1.224 -6.344 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.865 -2.377 -7.126 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.601 -2.404 -7.519 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.976 0.639 -7.654 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.617 -0.534 -8.829 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.603 0.820 -9.384 1.00 0.00 H new ATOM 218 N PRO A 14 1.359 -1.928 -12.961 1.00 0.00 N ATOM 219 CA PRO A 14 0.770 -2.576 -14.151 1.00 0.00 C ATOM 220 C PRO A 14 -0.296 -3.604 -13.733 1.00 0.00 C ATOM 221 O PRO A 14 -1.462 -3.469 -14.046 1.00 0.00 O ATOM 222 CB PRO A 14 1.960 -3.265 -14.862 1.00 0.00 C ATOM 223 CG PRO A 14 3.207 -3.100 -13.946 1.00 0.00 C ATOM 224 CD PRO A 14 2.819 -2.129 -12.809 1.00 0.00 C ATOM 0 HA PRO A 14 0.268 -1.862 -14.804 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.746 -4.320 -15.033 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.138 -2.813 -15.838 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.515 -4.063 -13.540 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.051 -2.709 -14.514 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.061 -2.548 -11.832 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.359 -1.186 -12.894 1.00 0.00 H new ATOM 232 N GLY A 15 0.106 -4.633 -13.042 1.00 0.00 N ATOM 233 CA GLY A 15 -0.863 -5.685 -12.614 1.00 0.00 C ATOM 234 C GLY A 15 -2.136 -5.043 -12.057 1.00 0.00 C ATOM 235 O GLY A 15 -3.230 -5.520 -12.282 1.00 0.00 O ATOM 0 H GLY A 15 1.071 -4.793 -12.752 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.111 -6.326 -13.460 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.407 -6.321 -11.856 1.00 0.00 H new ATOM 239 N LEU A 16 -2.003 -3.970 -11.325 1.00 0.00 N ATOM 240 CA LEU A 16 -3.209 -3.300 -10.744 1.00 0.00 C ATOM 241 C LEU A 16 -3.683 -2.190 -11.707 1.00 0.00 C ATOM 242 O LEU A 16 -2.868 -1.611 -12.393 1.00 0.00 O ATOM 243 CB LEU A 16 -2.820 -2.674 -9.400 1.00 0.00 C ATOM 244 CG LEU A 16 -2.147 -3.723 -8.504 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.733 -3.059 -7.188 1.00 0.00 C ATOM 246 CD2 LEU A 16 -3.127 -4.871 -8.214 1.00 0.00 C ATOM 0 H LEU A 16 -1.112 -3.526 -11.102 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.011 -4.024 -10.600 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.143 -1.836 -9.563 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.706 -2.277 -8.905 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.270 -4.126 -9.010 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.254 -3.796 -6.544 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.035 -2.248 -7.394 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.616 -2.660 -6.688 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.642 -5.611 -7.578 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.008 -4.478 -7.707 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.427 -5.339 -9.152 1.00 0.00 H new ATOM 258 N PRO A 17 -4.975 -1.902 -11.743 1.00 0.00 N ATOM 259 CA PRO A 17 -5.490 -0.845 -12.633 1.00 0.00 C ATOM 260 C PRO A 17 -4.724 0.466 -12.386 1.00 0.00 C ATOM 261 O PRO A 17 -3.888 0.551 -11.508 1.00 0.00 O ATOM 262 CB PRO A 17 -6.989 -0.708 -12.273 1.00 0.00 C ATOM 263 CG PRO A 17 -7.307 -1.781 -11.191 1.00 0.00 C ATOM 264 CD PRO A 17 -6.010 -2.580 -10.929 1.00 0.00 C ATOM 0 HA PRO A 17 -5.361 -1.082 -13.689 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.204 0.292 -11.897 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.611 -0.857 -13.156 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.657 -1.308 -10.274 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.103 -2.444 -11.531 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.748 -2.573 -9.871 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.123 -3.624 -11.222 1.00 0.00 H new ATOM 272 N LYS A 18 -5.002 1.483 -13.161 1.00 0.00 N ATOM 273 CA LYS A 18 -4.291 2.788 -12.986 1.00 0.00 C ATOM 274 C LYS A 18 -5.160 3.747 -12.173 1.00 0.00 C ATOM 275 O LYS A 18 -4.737 4.833 -11.826 1.00 0.00 O ATOM 276 CB LYS A 18 -4.017 3.397 -14.359 1.00 0.00 C ATOM 277 CG LYS A 18 -3.278 2.371 -15.242 1.00 0.00 C ATOM 278 CD LYS A 18 -2.386 3.093 -16.268 1.00 0.00 C ATOM 279 CE LYS A 18 -1.028 3.439 -15.643 1.00 0.00 C ATOM 280 NZ LYS A 18 -0.135 4.015 -16.688 1.00 0.00 N ATOM 0 H LYS A 18 -5.693 1.467 -13.911 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.351 2.620 -12.460 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.954 3.690 -14.832 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.417 4.301 -14.254 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.670 1.716 -14.618 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.000 1.739 -15.759 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.240 2.460 -17.143 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.878 4.003 -16.612 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.161 4.152 -14.829 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.575 2.546 -15.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.786 4.250 -16.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.000 3.321 -17.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.568 4.877 -17.078 1.00 0.00 H new ATOM 294 N THR A 19 -6.371 3.354 -11.872 1.00 0.00 N ATOM 295 CA THR A 19 -7.292 4.232 -11.081 1.00 0.00 C ATOM 296 C THR A 19 -7.617 3.553 -9.751 1.00 0.00 C ATOM 297 O THR A 19 -8.008 2.403 -9.708 1.00 0.00 O ATOM 298 CB THR A 19 -8.586 4.442 -11.872 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.428 3.310 -11.709 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.252 4.624 -13.352 1.00 0.00 C ATOM 0 H THR A 19 -6.767 2.454 -12.142 1.00 0.00 H new ATOM 0 HA THR A 19 -6.815 5.194 -10.893 1.00 0.00 H new ATOM 0 HB THR A 19 -9.099 5.331 -11.504 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.257 3.444 -12.214 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.172 4.774 -13.917 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.605 5.493 -13.475 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.740 3.735 -13.721 1.00 0.00 H new ATOM 308 N SER A 20 -7.457 4.254 -8.662 1.00 0.00 N ATOM 309 CA SER A 20 -7.757 3.645 -7.337 1.00 0.00 C ATOM 310 C SER A 20 -9.168 3.055 -7.356 1.00 0.00 C ATOM 311 O SER A 20 -9.460 2.095 -6.671 1.00 0.00 O ATOM 312 CB SER A 20 -7.664 4.721 -6.251 1.00 0.00 C ATOM 313 OG SER A 20 -8.273 5.916 -6.722 1.00 0.00 O ATOM 0 H SER A 20 -7.132 5.220 -8.633 1.00 0.00 H new ATOM 0 HA SER A 20 -7.037 2.854 -7.126 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.159 4.380 -5.342 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.621 4.907 -5.995 1.00 0.00 H new ATOM 0 HG SER A 20 -8.217 6.607 -6.029 1.00 0.00 H new ATOM 319 N ALA A 21 -10.045 3.620 -8.137 1.00 0.00 N ATOM 320 CA ALA A 21 -11.437 3.090 -8.200 1.00 0.00 C ATOM 321 C ALA A 21 -11.401 1.606 -8.561 1.00 0.00 C ATOM 322 O ALA A 21 -12.180 0.816 -8.064 1.00 0.00 O ATOM 323 CB ALA A 21 -12.227 3.856 -9.263 1.00 0.00 C ATOM 0 H ALA A 21 -9.859 4.426 -8.735 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.918 3.216 -7.230 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.245 3.469 -9.309 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.253 4.915 -9.005 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.747 3.731 -10.234 1.00 0.00 H new ATOM 329 N GLY A 22 -10.504 1.220 -9.423 1.00 0.00 N ATOM 330 CA GLY A 22 -10.416 -0.214 -9.820 1.00 0.00 C ATOM 331 C GLY A 22 -9.713 -1.008 -8.718 1.00 0.00 C ATOM 332 O GLY A 22 -10.038 -2.150 -8.459 1.00 0.00 O ATOM 0 H GLY A 22 -9.826 1.836 -9.871 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.414 -0.616 -9.992 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.868 -0.310 -10.757 1.00 0.00 H new ATOM 336 N VAL A 23 -8.749 -0.415 -8.068 1.00 0.00 N ATOM 337 CA VAL A 23 -8.026 -1.140 -6.986 1.00 0.00 C ATOM 338 C VAL A 23 -8.984 -1.414 -5.826 1.00 0.00 C ATOM 339 O VAL A 23 -9.085 -2.523 -5.344 1.00 0.00 O ATOM 340 CB VAL A 23 -6.858 -0.288 -6.490 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.066 -1.069 -5.439 1.00 0.00 C ATOM 342 CG2 VAL A 23 -5.941 0.056 -7.667 1.00 0.00 C ATOM 0 H VAL A 23 -8.431 0.539 -8.239 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.646 -2.085 -7.376 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.242 0.631 -6.047 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.233 -0.461 -5.085 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.718 -1.315 -4.601 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.682 -1.988 -5.882 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.108 0.664 -7.314 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.558 -0.863 -8.110 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.504 0.613 -8.416 1.00 0.00 H new ATOM 352 N ILE A 24 -9.684 -0.411 -5.371 1.00 0.00 N ATOM 353 CA ILE A 24 -10.632 -0.618 -4.238 1.00 0.00 C ATOM 354 C ILE A 24 -11.726 -1.599 -4.663 1.00 0.00 C ATOM 355 O ILE A 24 -12.023 -2.550 -3.968 1.00 0.00 O ATOM 356 CB ILE A 24 -11.256 0.724 -3.844 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.134 1.720 -3.516 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.150 0.534 -2.613 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.714 3.121 -3.279 1.00 0.00 C ATOM 0 H ILE A 24 -9.641 0.541 -5.734 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.097 -1.028 -3.381 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.858 1.106 -4.668 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.593 1.389 -2.630 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.416 1.751 -4.335 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.593 1.490 -2.334 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -12.941 -0.179 -2.845 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.552 0.156 -1.784 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.906 3.815 -3.048 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.234 3.456 -4.176 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.414 3.088 -2.444 1.00 0.00 H new ATOM 371 N TYR A 25 -12.327 -1.384 -5.801 1.00 0.00 N ATOM 372 CA TYR A 25 -13.396 -2.315 -6.258 1.00 0.00 C ATOM 373 C TYR A 25 -12.811 -3.721 -6.389 1.00 0.00 C ATOM 374 O TYR A 25 -13.416 -4.698 -5.996 1.00 0.00 O ATOM 375 CB TYR A 25 -13.930 -1.859 -7.616 1.00 0.00 C ATOM 376 CG TYR A 25 -14.970 -2.840 -8.101 1.00 0.00 C ATOM 377 CD1 TYR A 25 -14.585 -3.947 -8.882 1.00 0.00 C ATOM 378 CD2 TYR A 25 -16.326 -2.649 -7.771 1.00 0.00 C ATOM 379 CE1 TYR A 25 -15.555 -4.863 -9.333 1.00 0.00 C ATOM 380 CE2 TYR A 25 -17.296 -3.564 -8.223 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.911 -4.672 -9.003 1.00 0.00 C ATOM 382 OH TYR A 25 -17.862 -5.568 -9.445 1.00 0.00 O ATOM 0 H TYR A 25 -12.125 -0.608 -6.431 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.211 -2.319 -5.534 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.365 -0.863 -7.532 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -13.114 -1.791 -8.336 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -13.545 -4.093 -9.135 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -16.622 -1.801 -7.171 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -15.259 -5.712 -9.932 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -18.336 -3.416 -7.972 1.00 0.00 H new ATOM 0 HH TYR A 25 -18.746 -5.289 -9.128 1.00 0.00 H new ATOM 392 N VAL A 26 -11.633 -3.826 -6.937 1.00 0.00 N ATOM 393 CA VAL A 26 -10.998 -5.163 -7.094 1.00 0.00 C ATOM 394 C VAL A 26 -10.484 -5.640 -5.734 1.00 0.00 C ATOM 395 O VAL A 26 -10.337 -6.822 -5.497 1.00 0.00 O ATOM 396 CB VAL A 26 -9.832 -5.056 -8.082 1.00 0.00 C ATOM 397 CG1 VAL A 26 -9.049 -6.370 -8.102 1.00 0.00 C ATOM 398 CG2 VAL A 26 -10.379 -4.770 -9.483 1.00 0.00 C ATOM 0 H VAL A 26 -11.081 -3.041 -7.284 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.728 -5.878 -7.474 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.170 -4.247 -7.773 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -8.221 -6.289 -8.806 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.659 -6.576 -7.105 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.708 -7.182 -8.409 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.551 -4.693 -10.188 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.041 -5.580 -9.787 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.934 -3.832 -9.472 1.00 0.00 H new ATOM 408 N ALA A 27 -10.214 -4.732 -4.835 1.00 0.00 N ATOM 409 CA ALA A 27 -9.719 -5.146 -3.494 1.00 0.00 C ATOM 410 C ALA A 27 -10.745 -6.082 -2.860 1.00 0.00 C ATOM 411 O ALA A 27 -10.409 -6.975 -2.108 1.00 0.00 O ATOM 412 CB ALA A 27 -9.534 -3.913 -2.606 1.00 0.00 C ATOM 0 H ALA A 27 -10.315 -3.726 -4.972 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.761 -5.656 -3.596 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.172 -4.222 -1.626 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.810 -3.239 -3.065 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.488 -3.398 -2.494 1.00 0.00 H new ATOM 418 N LYS A 28 -11.999 -5.888 -3.166 1.00 0.00 N ATOM 419 CA LYS A 28 -13.050 -6.770 -2.590 1.00 0.00 C ATOM 420 C LYS A 28 -12.937 -8.152 -3.235 1.00 0.00 C ATOM 421 O LYS A 28 -13.245 -9.160 -2.628 1.00 0.00 O ATOM 422 CB LYS A 28 -14.443 -6.187 -2.879 1.00 0.00 C ATOM 423 CG LYS A 28 -14.528 -4.720 -2.407 1.00 0.00 C ATOM 424 CD LYS A 28 -14.842 -4.649 -0.892 1.00 0.00 C ATOM 425 CE LYS A 28 -16.360 -4.599 -0.654 1.00 0.00 C ATOM 426 NZ LYS A 28 -16.978 -5.891 -1.062 1.00 0.00 N ATOM 0 H LYS A 28 -12.340 -5.157 -3.790 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.914 -6.844 -1.511 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.652 -6.243 -3.947 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.204 -6.782 -2.374 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.586 -4.212 -2.612 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.302 -4.196 -2.969 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.418 -5.517 -0.387 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.372 -3.766 -0.459 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -16.566 -4.403 0.398 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -16.800 -3.780 -1.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -17.941 -5.954 -0.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -17.020 -5.943 -2.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.406 -6.680 -0.698 1.00 0.00 H new ATOM 440 N LYS A 29 -12.493 -8.207 -4.463 1.00 0.00 N ATOM 441 CA LYS A 29 -12.354 -9.521 -5.151 1.00 0.00 C ATOM 442 C LYS A 29 -11.298 -10.360 -4.427 1.00 0.00 C ATOM 443 O LYS A 29 -11.022 -11.486 -4.793 1.00 0.00 O ATOM 444 CB LYS A 29 -11.929 -9.292 -6.608 1.00 0.00 C ATOM 445 CG LYS A 29 -12.229 -10.545 -7.435 1.00 0.00 C ATOM 446 CD LYS A 29 -11.881 -10.284 -8.902 1.00 0.00 C ATOM 447 CE LYS A 29 -12.312 -11.483 -9.749 1.00 0.00 C ATOM 448 NZ LYS A 29 -13.801 -11.542 -9.806 1.00 0.00 N ATOM 0 H LYS A 29 -12.221 -7.396 -5.019 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.308 -10.049 -5.135 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.461 -8.435 -7.022 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.865 -9.060 -6.655 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.652 -11.389 -7.058 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.282 -10.812 -7.342 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.381 -9.380 -9.250 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.809 -10.116 -9.008 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.902 -11.397 -10.755 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.917 -12.405 -9.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -14.095 -12.102 -10.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.164 -11.987 -8.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.184 -10.578 -9.887 1.00 0.00 H new ATOM 462 N GLN A 30 -10.707 -9.816 -3.396 1.00 0.00 N ATOM 463 CA GLN A 30 -9.668 -10.568 -2.632 1.00 0.00 C ATOM 464 C GLN A 30 -9.683 -10.090 -1.180 1.00 0.00 C ATOM 465 O GLN A 30 -9.982 -10.839 -0.272 1.00 0.00 O ATOM 466 CB GLN A 30 -8.291 -10.303 -3.244 1.00 0.00 C ATOM 467 CG GLN A 30 -8.247 -10.863 -4.667 1.00 0.00 C ATOM 468 CD GLN A 30 -6.800 -10.880 -5.165 1.00 0.00 C ATOM 469 OE1 GLN A 30 -6.111 -11.871 -5.028 1.00 0.00 O ATOM 470 NE2 GLN A 30 -6.309 -9.818 -5.742 1.00 0.00 N ATOM 0 H GLN A 30 -10.901 -8.877 -3.048 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.878 -11.637 -2.673 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.087 -9.232 -3.257 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.515 -10.768 -2.635 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.661 -11.871 -4.685 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.863 -10.254 -5.328 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.888 -8.986 -5.857 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.346 -9.819 -6.078 1.00 0.00 H new ATOM 479 N GLY A 31 -9.376 -8.839 -0.957 1.00 0.00 N ATOM 480 CA GLY A 31 -9.386 -8.295 0.433 1.00 0.00 C ATOM 481 C GLY A 31 -7.991 -8.391 1.053 1.00 0.00 C ATOM 482 O GLY A 31 -7.830 -8.862 2.161 1.00 0.00 O ATOM 0 H GLY A 31 -9.118 -8.168 -1.681 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.715 -7.256 0.421 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.101 -8.849 1.042 1.00 0.00 H new ATOM 486 N TRP A 32 -6.979 -7.937 0.361 1.00 0.00 N ATOM 487 CA TRP A 32 -5.605 -7.997 0.938 1.00 0.00 C ATOM 488 C TRP A 32 -5.636 -7.430 2.360 1.00 0.00 C ATOM 489 O TRP A 32 -6.408 -6.543 2.662 1.00 0.00 O ATOM 490 CB TRP A 32 -4.646 -7.164 0.084 1.00 0.00 C ATOM 491 CG TRP A 32 -4.770 -7.554 -1.353 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.593 -8.805 -1.835 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.042 -6.705 -2.503 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.768 -8.785 -3.208 1.00 0.00 N ATOM 495 CE2 TRP A 32 -5.042 -7.514 -3.670 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.299 -5.322 -2.647 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.283 -6.970 -4.940 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.540 -4.769 -3.924 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.533 -5.593 -5.066 1.00 0.00 C ATOM 0 H TRP A 32 -7.044 -7.530 -0.572 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.264 -9.032 0.955 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -4.869 -6.104 0.202 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.621 -7.314 0.423 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.354 -9.677 -1.245 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.702 -9.609 -3.805 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.311 -4.685 -1.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.276 -7.604 -5.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -5.730 -3.711 -4.025 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.720 -5.166 -6.040 1.00 0.00 H new ATOM 510 N GLN A 33 -4.807 -7.931 3.237 1.00 0.00 N ATOM 511 CA GLN A 33 -4.802 -7.411 4.637 1.00 0.00 C ATOM 512 C GLN A 33 -4.783 -5.880 4.609 1.00 0.00 C ATOM 513 O GLN A 33 -3.739 -5.266 4.529 1.00 0.00 O ATOM 514 CB GLN A 33 -3.558 -7.924 5.368 1.00 0.00 C ATOM 515 CG GLN A 33 -3.689 -7.641 6.867 1.00 0.00 C ATOM 516 CD GLN A 33 -2.555 -8.337 7.618 1.00 0.00 C ATOM 517 OE1 GLN A 33 -2.595 -9.534 7.830 1.00 0.00 O ATOM 518 NE2 GLN A 33 -1.536 -7.635 8.034 1.00 0.00 N ATOM 0 H GLN A 33 -4.135 -8.675 3.046 1.00 0.00 H new ATOM 0 HA GLN A 33 -5.696 -7.755 5.157 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.440 -8.994 5.199 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.666 -7.439 4.973 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.655 -6.567 7.049 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.653 -7.996 7.232 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.502 -6.631 7.857 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.774 -8.090 8.536 1.00 0.00 H new ATOM 527 N ASN A 34 -5.937 -5.263 4.661 1.00 0.00 N ATOM 528 CA ASN A 34 -6.006 -3.768 4.624 1.00 0.00 C ATOM 529 C ASN A 34 -6.278 -3.217 6.026 1.00 0.00 C ATOM 530 O ASN A 34 -7.295 -3.498 6.628 1.00 0.00 O ATOM 531 CB ASN A 34 -7.144 -3.341 3.692 1.00 0.00 C ATOM 532 CG ASN A 34 -8.432 -4.067 4.089 1.00 0.00 C ATOM 533 OD1 ASN A 34 -9.414 -3.439 4.430 1.00 0.00 O ATOM 534 ND2 ASN A 34 -8.469 -5.370 4.057 1.00 0.00 N ATOM 0 H ASN A 34 -6.840 -5.733 4.728 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.055 -3.377 4.263 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.290 -2.262 3.750 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.888 -3.573 2.658 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.323 -5.863 4.318 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -7.644 -5.897 3.770 1.00 0.00 H new ATOM 541 N ARG A 35 -5.380 -2.420 6.546 1.00 0.00 N ATOM 542 CA ARG A 35 -5.592 -1.835 7.904 1.00 0.00 C ATOM 543 C ARG A 35 -6.392 -0.536 7.767 1.00 0.00 C ATOM 544 O ARG A 35 -6.009 0.367 7.053 1.00 0.00 O ATOM 545 CB ARG A 35 -4.232 -1.542 8.552 1.00 0.00 C ATOM 546 CG ARG A 35 -4.418 -0.810 9.890 1.00 0.00 C ATOM 547 CD ARG A 35 -5.335 -1.621 10.813 1.00 0.00 C ATOM 548 NE ARG A 35 -5.092 -1.219 12.226 1.00 0.00 N ATOM 549 CZ ARG A 35 -5.946 -1.553 13.155 1.00 0.00 C ATOM 550 NH1 ARG A 35 -7.011 -2.240 12.846 1.00 0.00 N ATOM 551 NH2 ARG A 35 -5.734 -1.200 14.394 1.00 0.00 N ATOM 0 H ARG A 35 -4.509 -2.149 6.089 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.141 -2.538 8.530 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.691 -2.475 8.713 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.626 -0.934 7.880 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.450 -0.659 10.368 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.846 0.178 9.716 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.379 -1.450 10.549 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.145 -2.687 10.688 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.259 -0.683 12.468 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.177 -2.516 11.878 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.678 -2.501 13.572 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.901 -0.663 14.636 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.401 -1.461 15.120 1.00 0.00 H new ATOM 723 N GLU A 47 -6.103 0.834 3.728 1.00 0.00 N ATOM 724 CA GLU A 47 -4.651 0.711 3.387 1.00 0.00 C ATOM 725 C GLU A 47 -4.394 -0.697 2.845 1.00 0.00 C ATOM 726 O GLU A 47 -5.277 -1.530 2.833 1.00 0.00 O ATOM 727 CB GLU A 47 -3.811 0.936 4.649 1.00 0.00 C ATOM 728 CG GLU A 47 -3.726 2.435 4.948 1.00 0.00 C ATOM 729 CD GLU A 47 -3.093 2.646 6.325 1.00 0.00 C ATOM 730 OE1 GLU A 47 -3.646 2.147 7.291 1.00 0.00 O ATOM 731 OE2 GLU A 47 -2.068 3.304 6.390 1.00 0.00 O ATOM 0 HA GLU A 47 -4.378 1.454 2.638 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.257 0.411 5.494 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.811 0.525 4.511 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.133 2.936 4.183 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.721 2.879 4.922 1.00 0.00 H new ATOM 738 N TYR A 48 -3.197 -0.969 2.389 1.00 0.00 N ATOM 739 CA TYR A 48 -2.883 -2.329 1.842 1.00 0.00 C ATOM 740 C TYR A 48 -1.521 -2.793 2.359 1.00 0.00 C ATOM 741 O TYR A 48 -0.526 -2.111 2.217 1.00 0.00 O ATOM 742 CB TYR A 48 -2.857 -2.263 0.316 1.00 0.00 C ATOM 743 CG TYR A 48 -4.224 -1.858 -0.183 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.312 -2.742 -0.042 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.414 -0.598 -0.782 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.588 -2.366 -0.502 1.00 0.00 C ATOM 747 CE2 TYR A 48 -5.690 -0.224 -1.242 1.00 0.00 C ATOM 748 CZ TYR A 48 -6.777 -1.107 -1.102 1.00 0.00 C ATOM 749 OH TYR A 48 -8.028 -0.739 -1.552 1.00 0.00 O ATOM 0 H TYR A 48 -2.421 -0.308 2.371 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.647 -3.036 2.166 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.107 -1.545 -0.017 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.577 -3.232 -0.098 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.167 -3.708 0.419 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.581 0.081 -0.888 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.422 -3.044 -0.395 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -5.835 0.742 -1.703 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.126 0.234 -1.487 1.00 0.00 H new ATOM 759 N ASN A 49 -1.463 -3.955 2.948 1.00 0.00 N ATOM 760 CA ASN A 49 -0.161 -4.464 3.461 1.00 0.00 C ATOM 761 C ASN A 49 0.675 -4.965 2.279 1.00 0.00 C ATOM 762 O ASN A 49 0.268 -5.843 1.545 1.00 0.00 O ATOM 763 CB ASN A 49 -0.412 -5.609 4.444 1.00 0.00 C ATOM 764 CG ASN A 49 0.906 -6.009 5.106 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.958 -5.902 4.507 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.896 -6.468 6.328 1.00 0.00 N ATOM 0 H ASN A 49 -2.260 -4.574 3.096 1.00 0.00 H new ATOM 0 HA ASN A 49 0.375 -3.666 3.976 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.133 -5.301 5.201 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -0.843 -6.463 3.922 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.771 -6.736 6.779 1.00 0.00 H new ATOM 0 HD22 ASN A 49 0.014 -6.558 6.832 1.00 0.00 H new ATOM 773 N ALA A 50 1.833 -4.397 2.080 1.00 0.00 N ATOM 774 CA ALA A 50 2.693 -4.817 0.935 1.00 0.00 C ATOM 775 C ALA A 50 2.931 -6.331 0.963 1.00 0.00 C ATOM 776 O ALA A 50 3.111 -6.954 -0.065 1.00 0.00 O ATOM 777 CB ALA A 50 4.039 -4.094 1.022 1.00 0.00 C ATOM 0 H ALA A 50 2.223 -3.657 2.663 1.00 0.00 H new ATOM 0 HA ALA A 50 2.187 -4.559 0.005 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.670 -4.398 0.187 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.877 -3.017 0.981 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.530 -4.351 1.961 1.00 0.00 H new ATOM 783 N ASN A 51 2.946 -6.930 2.121 1.00 0.00 N ATOM 784 CA ASN A 51 3.188 -8.401 2.190 1.00 0.00 C ATOM 785 C ASN A 51 1.968 -9.161 1.659 1.00 0.00 C ATOM 786 O ASN A 51 2.057 -10.320 1.305 1.00 0.00 O ATOM 787 CB ASN A 51 3.458 -8.812 3.640 1.00 0.00 C ATOM 788 CG ASN A 51 2.232 -8.511 4.505 1.00 0.00 C ATOM 789 OD1 ASN A 51 1.135 -8.376 4.003 1.00 0.00 O ATOM 790 ND2 ASN A 51 2.373 -8.403 5.798 1.00 0.00 N ATOM 0 H ASN A 51 2.802 -6.469 3.019 1.00 0.00 H new ATOM 0 HA ASN A 51 4.055 -8.646 1.576 1.00 0.00 H new ATOM 0 HB2 ASN A 51 3.695 -9.875 3.687 1.00 0.00 H new ATOM 0 HB3 ASN A 51 4.325 -8.275 4.024 1.00 0.00 H new ATOM 0 HD21 ASN A 51 1.562 -8.206 6.385 1.00 0.00 H new ATOM 0 HD22 ASN A 51 3.294 -8.516 6.222 1.00 0.00 H new ATOM 797 N SER A 52 0.828 -8.524 1.606 1.00 0.00 N ATOM 798 CA SER A 52 -0.397 -9.218 1.106 1.00 0.00 C ATOM 799 C SER A 52 -0.524 -9.029 -0.412 1.00 0.00 C ATOM 800 O SER A 52 -1.177 -9.800 -1.085 1.00 0.00 O ATOM 801 CB SER A 52 -1.624 -8.633 1.801 1.00 0.00 C ATOM 802 OG SER A 52 -1.531 -8.880 3.197 1.00 0.00 O ATOM 0 H SER A 52 0.691 -7.553 1.887 1.00 0.00 H new ATOM 0 HA SER A 52 -0.324 -10.283 1.324 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.687 -7.561 1.612 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.533 -9.082 1.400 1.00 0.00 H new ATOM 0 HG SER A 52 -0.617 -8.698 3.501 1.00 0.00 H new ATOM 808 N LEU A 53 0.095 -8.016 -0.959 1.00 0.00 N ATOM 809 CA LEU A 53 0.000 -7.798 -2.433 1.00 0.00 C ATOM 810 C LEU A 53 0.741 -8.944 -3.153 1.00 0.00 C ATOM 811 O LEU A 53 1.709 -9.451 -2.623 1.00 0.00 O ATOM 812 CB LEU A 53 0.662 -6.460 -2.791 1.00 0.00 C ATOM 813 CG LEU A 53 -0.008 -5.310 -2.026 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.657 -3.991 -2.426 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.509 -5.249 -2.363 1.00 0.00 C ATOM 0 H LEU A 53 0.659 -7.334 -0.453 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.045 -7.780 -2.741 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.724 -6.496 -2.549 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.585 -6.285 -3.864 1.00 0.00 H new ATOM 0 HG LEU A 53 0.106 -5.477 -0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.187 -3.168 -1.887 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.718 -4.028 -2.178 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.541 -3.835 -3.499 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -1.972 -4.429 -1.814 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.635 -5.086 -3.433 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -1.984 -6.189 -2.081 1.00 0.00 H new ATOM 827 N PRO A 54 0.293 -9.330 -4.339 1.00 0.00 N ATOM 828 CA PRO A 54 0.960 -10.415 -5.084 1.00 0.00 C ATOM 829 C PRO A 54 2.437 -10.060 -5.307 1.00 0.00 C ATOM 830 O PRO A 54 3.002 -9.242 -4.608 1.00 0.00 O ATOM 831 CB PRO A 54 0.193 -10.514 -6.426 1.00 0.00 C ATOM 832 CG PRO A 54 -0.902 -9.407 -6.419 1.00 0.00 C ATOM 833 CD PRO A 54 -0.881 -8.741 -5.025 1.00 0.00 C ATOM 0 HA PRO A 54 0.944 -11.365 -4.550 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.872 -10.377 -7.267 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.258 -11.500 -6.538 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.707 -8.670 -7.199 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -1.883 -9.837 -6.624 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.789 -7.658 -5.106 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.801 -8.943 -4.477 1.00 0.00 H new ATOM 841 N VAL A 55 3.063 -10.670 -6.278 1.00 0.00 N ATOM 842 CA VAL A 55 4.501 -10.377 -6.555 1.00 0.00 C ATOM 843 C VAL A 55 4.603 -9.295 -7.630 1.00 0.00 C ATOM 844 O VAL A 55 5.471 -8.444 -7.591 1.00 0.00 O ATOM 845 CB VAL A 55 5.187 -11.646 -7.058 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.690 -11.397 -7.191 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.944 -12.784 -6.065 1.00 0.00 C ATOM 0 H VAL A 55 2.638 -11.362 -6.895 1.00 0.00 H new ATOM 0 HA VAL A 55 4.984 -10.033 -5.640 1.00 0.00 H new ATOM 0 HB VAL A 55 4.778 -11.918 -8.031 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.179 -12.303 -7.550 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.863 -10.586 -7.899 1.00 0.00 H new ATOM 0 HG13 VAL A 55 7.101 -11.124 -6.219 1.00 0.00 H new ATOM 0 HG21 VAL A 55 5.433 -13.690 -6.423 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.353 -12.511 -5.092 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.873 -12.963 -5.971 1.00 0.00 H new ATOM 857 N GLU A 56 3.725 -9.322 -8.595 1.00 0.00 N ATOM 858 CA GLU A 56 3.773 -8.298 -9.675 1.00 0.00 C ATOM 859 C GLU A 56 3.656 -6.903 -9.062 1.00 0.00 C ATOM 860 O GLU A 56 4.318 -5.974 -9.480 1.00 0.00 O ATOM 861 CB GLU A 56 2.615 -8.529 -10.647 1.00 0.00 C ATOM 862 CG GLU A 56 2.791 -9.881 -11.341 1.00 0.00 C ATOM 863 CD GLU A 56 1.681 -10.073 -12.376 1.00 0.00 C ATOM 864 OE1 GLU A 56 0.539 -10.214 -11.972 1.00 0.00 O ATOM 865 OE2 GLU A 56 1.992 -10.076 -13.556 1.00 0.00 O ATOM 0 H GLU A 56 2.976 -10.009 -8.682 1.00 0.00 H new ATOM 0 HA GLU A 56 4.719 -8.379 -10.211 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.666 -8.505 -10.111 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.583 -7.730 -11.388 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.766 -9.929 -11.825 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.760 -10.685 -10.606 1.00 0.00 H new ATOM 872 N ALA A 57 2.817 -6.745 -8.074 1.00 0.00 N ATOM 873 CA ALA A 57 2.661 -5.407 -7.438 1.00 0.00 C ATOM 874 C ALA A 57 3.797 -5.175 -6.440 1.00 0.00 C ATOM 875 O ALA A 57 4.284 -4.073 -6.287 1.00 0.00 O ATOM 876 CB ALA A 57 1.319 -5.345 -6.708 1.00 0.00 C ATOM 0 H ALA A 57 2.234 -7.484 -7.681 1.00 0.00 H new ATOM 0 HA ALA A 57 2.694 -4.635 -8.207 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.203 -4.366 -6.242 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.510 -5.506 -7.420 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.286 -6.118 -5.941 1.00 0.00 H new ATOM 882 N LYS A 58 4.224 -6.202 -5.757 1.00 0.00 N ATOM 883 CA LYS A 58 5.327 -6.029 -4.768 1.00 0.00 C ATOM 884 C LYS A 58 6.577 -5.510 -5.483 1.00 0.00 C ATOM 885 O LYS A 58 7.295 -4.677 -4.969 1.00 0.00 O ATOM 886 CB LYS A 58 5.638 -7.372 -4.105 1.00 0.00 C ATOM 887 CG LYS A 58 6.517 -7.138 -2.871 1.00 0.00 C ATOM 888 CD LYS A 58 6.781 -8.468 -2.144 1.00 0.00 C ATOM 889 CE LYS A 58 5.609 -8.810 -1.214 1.00 0.00 C ATOM 890 NZ LYS A 58 5.950 -10.019 -0.412 1.00 0.00 N ATOM 0 H LYS A 58 3.859 -7.151 -5.840 1.00 0.00 H new ATOM 0 HA LYS A 58 5.020 -5.313 -4.006 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.713 -7.871 -3.817 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.148 -8.029 -4.810 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.462 -6.685 -3.170 1.00 0.00 H new ATOM 0 HG3 LYS A 58 6.027 -6.437 -2.195 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.921 -9.267 -2.872 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.703 -8.398 -1.567 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.398 -7.969 -0.553 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.707 -8.990 -1.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.157 -10.252 0.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.131 -10.819 -1.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.800 -9.830 0.156 1.00 0.00 H new ATOM 904 N ALA A 59 6.843 -5.993 -6.665 1.00 0.00 N ATOM 905 CA ALA A 59 8.047 -5.519 -7.404 1.00 0.00 C ATOM 906 C ALA A 59 7.807 -4.088 -7.891 1.00 0.00 C ATOM 907 O ALA A 59 8.604 -3.200 -7.657 1.00 0.00 O ATOM 908 CB ALA A 59 8.303 -6.430 -8.606 1.00 0.00 C ATOM 0 H ALA A 59 6.281 -6.693 -7.150 1.00 0.00 H new ATOM 0 HA ALA A 59 8.914 -5.542 -6.743 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.184 -6.082 -9.145 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.469 -7.450 -8.260 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.439 -6.408 -9.270 1.00 0.00 H new ATOM 914 N ALA A 60 6.714 -3.858 -8.565 1.00 0.00 N ATOM 915 CA ALA A 60 6.423 -2.486 -9.065 1.00 0.00 C ATOM 916 C ALA A 60 6.191 -1.554 -7.875 1.00 0.00 C ATOM 917 O ALA A 60 6.320 -0.351 -7.981 1.00 0.00 O ATOM 918 CB ALA A 60 5.171 -2.517 -9.943 1.00 0.00 C ATOM 0 H ALA A 60 6.010 -4.561 -8.791 1.00 0.00 H new ATOM 0 HA ALA A 60 7.267 -2.124 -9.653 1.00 0.00 H new ATOM 0 HB1 ALA A 60 4.958 -1.513 -10.309 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.336 -3.184 -10.789 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.325 -2.877 -9.358 1.00 0.00 H new ATOM 924 N LEU A 61 5.853 -2.102 -6.740 1.00 0.00 N ATOM 925 CA LEU A 61 5.618 -1.251 -5.542 1.00 0.00 C ATOM 926 C LEU A 61 6.919 -0.527 -5.180 1.00 0.00 C ATOM 927 O LEU A 61 6.971 0.685 -5.127 1.00 0.00 O ATOM 928 CB LEU A 61 5.156 -2.138 -4.376 1.00 0.00 C ATOM 929 CG LEU A 61 5.181 -1.355 -3.059 1.00 0.00 C ATOM 930 CD1 LEU A 61 4.427 -0.032 -3.226 1.00 0.00 C ATOM 931 CD2 LEU A 61 4.510 -2.194 -1.968 1.00 0.00 C ATOM 0 H LEU A 61 5.730 -3.104 -6.592 1.00 0.00 H new ATOM 0 HA LEU A 61 4.845 -0.511 -5.750 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.148 -2.504 -4.568 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.803 -3.012 -4.298 1.00 0.00 H new ATOM 0 HG LEU A 61 6.213 -1.142 -2.780 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.448 0.520 -2.286 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.903 0.562 -4.007 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.393 -0.235 -3.504 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.523 -1.645 -1.027 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.479 -2.402 -2.252 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.050 -3.133 -1.847 1.00 0.00 H new